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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (43) Show 43 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-11-30 19:02:45 UTC

HMDB ID

HMDB0004913

Secondary Accession Numbers

HMDB04913

Metabolite Identification

Common Name

Ganglioside GD3 (d18:1/16:0)

Description

Ganglioside GD3 (d18:1/16:0) is a glycosphingolipid (ceramide and oligosaccharide)or oligoglycosylceramide with one or more sialic acids (i.e. n-acetylneuraminic acid) linked on the sugar chain. It is a component the cell plasma membrane which modulates cell signal transduction events. Gangliosides have been found to be highly important in immunology. Ganglioside GD3 carries a net-negative charge at pH 7.0 and is acidic. Gangliosides can amount to 6% of the weight of lipids from brain, but they are found at low levels in all animal tissues. Gangliosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Gangliosides are very similar to globosides except that they also contain N-acetyl neuraminic acid (NANA) in varying amounts. The specific names for the gangliosides provide information about their structure. The letter G refers to ganglioside, and the subscripts M, D, T and Q indicate that the molecule contains mono-, di-, tri and quatra-sialic acid. The numbered subscripts 1, 2 and 3 refer to the carbohydrate sequence that is attached to the ceramide. In particular, 1 stands for GalGalNAcGalGlc-ceramide, 2 stands for GalNAcGalGlc-ceramide and 3 stands for GalGlc-ceramide. Deficiencies in lysosomal enzymes that degrade the carbohydrate portions of various gangliosides are responsible for a number of lysosomal storage diseases such as Tay-Sachs disease, Sandhoff disease, and GM1 gangliosidosis. The carbohydrate portion of the ganglioside GM1 is the site of attachment of cholera toxin, the protein secreted by Vibrio cholerae.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 02231220082D          

100103  0  0  1  0            999 V2000
    4.9981   -8.7551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9981   -9.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -8.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -9.9926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5691   -8.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -9.5801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2599  -10.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -9.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -8.3426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8546   -7.5176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1402   -7.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -6.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546  -11.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042  -11.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051  -11.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401   -8.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -7.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491   -8.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037  -10.5641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5037   -9.7391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8191   -9.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182   -9.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182   -8.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8346  -10.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -8.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -7.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2287   -6.8535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2287   -7.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5142   -6.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5142   -8.0910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7997   -6.8535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7997   -7.6785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2576   -8.6793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2576   -9.5043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5431   -8.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5432   -9.9168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8286   -8.6793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8286   -9.5043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5195  -10.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142   -9.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142   -8.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253   -7.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9721   -9.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9721   -8.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5142   -8.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6970   -6.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3115   -6.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3115   -5.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7566   -7.9419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4066   -6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1259   -6.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8355   -6.9880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5547   -6.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2643   -7.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9836   -6.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6931   -7.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4124   -6.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1219   -7.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8412   -6.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5508   -7.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2700   -6.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9796   -7.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6988   -6.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4085   -7.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1277   -6.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8373   -7.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8257   -7.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1356   -5.7422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8549   -5.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8645   -4.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5565   -6.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8050  -11.0412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8050  -11.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905  -10.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905  -12.2787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3760  -11.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760  -11.8662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0668  -12.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616  -12.2787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616  -13.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6111  -13.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121  -13.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195  -11.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2339  -11.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195  -12.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5688   -5.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2838   -5.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9978   -5.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7128   -5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4267   -5.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1417   -5.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8557   -5.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5706   -5.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2846   -5.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9996   -5.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7135   -5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4286   -5.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1425   -5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8575   -5.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5715   -5.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  4  7  1  6  0  0  0
  6  8  1  1  0  0  0
  5  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
  1 16  1  1  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 19 24  1  6  0  0  0
  1 21  1  6  0  0  0
  9 25  1  6  0  0  0
 10 26  1  1  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 38 37  1  0  0  0  0
 36 39  1  1  0  0  0
 38 40  1  1  0  0  0
 37 41  1  1  0  0  0
 42 41  1  0  0  0  0
 34 43  1  6  0  0  0
 33 44  1  1  0  0  0
 32 44  1  6  0  0  0
 30 45  1  1  0  0  0
 27 46  1  1  0  0  0
 31 47  1  1  0  0  0
 48 47  1  0  0  0  0
 49 28  1  6  0  0  0
 50 46  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 63 62  1  0  0  0  0
 64 63  1  0  0  0  0
 65 64  1  0  0  0  0
 66 65  1  0  0  0  0
 52 67  1  1  0  0  0
 51 68  1  6  0  0  0
 70 69  2  0  0  0  0
 68 69  1  0  0  0  0
 71 66  1  0  0  0  0
 73 72  1  0  0  0  0
 74 72  1  0  0  0  0
 75 73  1  0  0  0  0
 76 74  1  0  0  0  0
 77 75  1  0  0  0  0
 77 76  1  0  0  0  0
 75 78  1  6  0  0  0
 77 79  1  1  0  0  0
 76 19  1  0  0  0  0
 72 39  1  6  0  0  0
 80 79  1  0  0  0  0
 81 80  2  0  0  0  0
 82 80  1  0  0  0  0
 84 83  2  0  0  0  0
 85 83  1  0  0  0  0
 72 83  1  1  0  0  0
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 99 98  1  0  0  0  0
100 99  1  0  0  0  0
M  END

HMDB0004913
     RDKit          3D
Ganglioside GD3 (d18:1/16:0)
221224  0  0  0  0  0  0  0  0999 V2000
  -10.3494   -3.5086    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4368   -3.3774    1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2149   -3.1553    2.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2526   -3.0310    4.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9863   -2.8292    5.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0124   -2.7074    6.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0991   -1.5309    6.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0901   -1.4811    7.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1983   -0.2555    7.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5237   -0.2195    6.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5953    0.9478    5.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130    2.2697    6.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231    3.4192    5.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    3.2693    4.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    3.0532    4.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277    2.9166    2.6947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6438    4.0921    2.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    1.7371    2.2397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2124    0.4108    2.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608    0.2478    1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    0.3550    0.5358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4739    1.4695    0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066    1.8258   -1.0084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5890    2.8365   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6829    3.2342   -2.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836    0.6033   -1.9076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4792    0.2964   -2.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    0.7224   -3.8610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5920   -0.3264   -4.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068    0.3059   -5.9547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2827   -0.7887   -6.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232   -0.2728   -8.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    1.3219   -6.4693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7774    1.1179   -7.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076    1.2176   -5.6284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1264    0.0957   -5.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -0.2431   -6.1715 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7934    0.7610   -7.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    1.7068   -7.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388    0.6480   -7.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02231220082D          

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M  END
> <DATABASE_ID>
HMDB0004913

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C68H121N3O29/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(78)42(71-50(82)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-93-63-57(87)56(86)59(49(38-75)95-63)96-64-58(88)62(54(84)47(36-73)94-64)100-68(66(91)92)34-45(80)52(70-41(4)77)61(99-68)55(85)48(37-74)97-67(65(89)90)33-44(79)51(69-40(3)76)60(98-67)53(83)46(81)35-72/h29,31,42-49,51-64,72-75,78-81,83-88H,5-28,30,32-39H2,1-4H3,(H,69,76)(H,70,77)(H,71,82)(H,89,90)(H,91,92)/b31-29+/t42-,43+,44-,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57?,58+,59+,60?,61?,62-,63+,64-,67+,68-/m0/s1

> <INCHI_KEY>
WGTSGZPPZIZIMI-SMHGBGSGSA-N

> <FORMULA>
C68H121N3O29

> <MOLECULAR_WEIGHT>
1444.691

> <EXACT_MASS>
1443.808574925

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
158.63730366602445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-6-{[(2S,3R,4E)-2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.519215958999996

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1223218442132237

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.454421084205437

> <JCHEM_PKA_STRONGEST_BASIC>
-3.65580340121359

> <JCHEM_POLAR_SURFACE_AREA>
518.96

> <JCHEM_REFRACTIVITY>
351.1449

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-6-{[(2S,3R,4E)-2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004913
     RDKit          3D
Ganglioside GD3 (d18:1/16:0)
221224  0  0  0  0  0  0  0  0999 V2000
  -10.3494   -3.5086    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4368   -3.3774    1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2149   -3.1553    2.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2526   -3.0310    4.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9863   -2.8292    5.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0124   -2.7074    6.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0991   -1.5309    6.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0901   -1.4811    7.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1983   -0.2555    7.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5237   -0.2195    6.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5953    0.9478    5.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130    2.2697    6.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231    3.4192    5.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    3.2693    4.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    3.0532    4.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277    2.9166    2.6947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6438    4.0921    2.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    1.7371    2.2397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2124    0.4108    2.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608    0.2478    1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    0.3550    0.5358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4739    1.4695    0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066    1.8258   -1.0084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5890    2.8365   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6829    3.2342   -2.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836    0.6033   -1.9076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4792    0.2964   -2.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    0.7224   -3.8610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5920   -0.3264   -4.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068    0.3059   -5.9547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2827   -0.7887   -6.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232   -0.2728   -8.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    1.3219   -6.4693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7774    1.1179   -7.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076    1.2176   -5.6284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1264    0.0957   -5.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -0.2431   -6.1715 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7934    0.7610   -7.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    1.7068   -7.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388    0.6480   -7.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926   -1.5346   -6.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -2.0325   -6.9805 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6250   -3.4086   -7.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -1.9284   -5.6651 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6789   -1.2883   -5.8292 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266   -2.0225   -5.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185   -1.3218   -5.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -3.2660   -5.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -1.2255   -4.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694   -2.1549   -3.6889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4315   -2.4563   -4.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -1.8329   -2.2138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1047   -0.5545   -2.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -0.1710   -0.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   -2.8475   -1.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224   -3.7163   -0.7031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2889   -4.7765   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225   -4.6345   -1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -5.8418    0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -3.2209    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499   -3.0453    1.1133 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9669   -1.8823    0.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -4.2131    0.7242 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1383   -5.3485    1.6103 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194   -5.7777    2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167   -6.9507    3.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -5.1474    2.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -4.6100   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417   -6.0539   -0.8711 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8041   -6.1007   -0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -6.4771   -2.2857 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1252   -7.8098   -2.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640   -5.6076   -3.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608   -6.0469   -4.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -4.3922   -1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -0.0788   -5.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695    1.4761   -4.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5460    2.8534   -4.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178   -0.5606   -1.1455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4972   -0.3743   -0.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225   -0.9066    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929   -1.6018    1.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458    1.6710    2.8362 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    2.5938    3.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    3.7806    3.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    2.1591    3.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    3.2150    4.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    4.5051    4.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660    4.4711    2.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    3.9751    3.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8821    4.0710    1.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3273    3.6443    1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832    3.7461    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6062    2.8998   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6803    1.4084   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263    0.6576   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716   -0.8024   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456   -1.4453   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505   -1.1571    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364   -1.3678    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6431   -4.5833    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2737   -2.9588    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8333   -3.1109   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8837   -4.3589    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7051   -2.5853    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8017   -2.2341    2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8650   -4.0489    3.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6825   -2.0851    3.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5536   -3.8709    4.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6173   -3.6987    5.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6227   -1.9240    5.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6279   -2.6605    7.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4513   -3.6699    6.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6298   -0.5920    6.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4900   -1.7132    5.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6317   -1.3826    8.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4409   -2.3788    7.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206   -0.3223    8.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887    0.6815    7.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9972   -1.1777    5.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3388   -0.0771    5.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189    0.9496    6.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629    0.9442    4.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224    2.4200    7.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355    2.3050    5.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588    4.4059    6.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026    3.2905    6.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7192    3.3396    3.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    2.9793    4.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989    3.0173    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243    4.1492    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164    2.0175    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -0.3428    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139    0.1467    3.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165    0.5183    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    2.2654   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5846    2.4863   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931    3.7905   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5821    3.5393   -2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878    0.9484   -2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646    1.3304   -4.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    0.7875   -5.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -1.4341   -7.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0857   -1.4536   -6.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4714   -0.8402   -8.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454    2.3222   -6.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445    0.2165   -7.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951    2.1144   -5.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191    1.3806   -7.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335   -2.3187   -6.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -1.2867   -8.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   -1.5808   -7.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -3.9624   -6.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -2.9645   -5.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -0.2430   -5.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5734   -0.9587   -4.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0679   -0.3772   -6.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -1.9355   -6.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962   -0.7677   -3.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -3.1437   -3.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -2.9014   -3.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   -1.6870   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531   -0.6638   -2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    0.2813   -2.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -0.7324   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -6.7654   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
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HETATM   97  C   UNK     0      45.600  -9.985   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      46.933 -10.756   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      48.267  -9.988   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      49.600 -10.760   0.000  0.00  0.00           C+0
CONECT    1    2    3   16   21                                             
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6    7                                                  
CONECT    5    3    6    9                                                  
CONECT    6    4    5    8                                                  
CONECT    7    4                                                            
CONECT    8    6   13                                                       
CONECT    9    5   10   25                                                  
CONECT   10    9   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   17   18    1                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   20   24   76                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20    1                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25    9                                                            
CONECT   26   10                                                            
CONECT   27   28   29   46                                                  
CONECT   28   27   30   49                                                  
CONECT   29   27   31                                                       
CONECT   30   28   32   45                                                  
CONECT   31   29   32   47                                                  
CONECT   32   30   31   44                                                  
CONECT   33   34   35   44                                                  
CONECT   34   33   36   43                                                  
CONECT   35   33   37                                                       
CONECT   36   34   38   39                                                  
CONECT   37   35   38   41                                                  
CONECT   38   36   37   40                                                  
CONECT   39   36   72                                                       
CONECT   40   38                                                            
CONECT   41   37   42                                                       
CONECT   42   41                                                            
CONECT   43   34                                                            
CONECT   44   33   32                                                       
CONECT   45   30                                                            
CONECT   46   27   50                                                       
CONECT   47   31   48                                                       
CONECT   48   47                                                            
CONECT   49   28                                                            
CONECT   50   46   51                                                       
CONECT   51   50   52   68                                                  
CONECT   52   51   53   67                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   71                                                       
CONECT   67   52                                                            
CONECT   68   51   69                                                       
CONECT   69   70   68   86                                                  
CONECT   70   69                                                            
CONECT   71   66                                                            
CONECT   72   73   74   39   83                                             
CONECT   73   72   75                                                       
CONECT   74   72   76                                                       
CONECT   75   73   77   78                                                  
CONECT   76   74   77   19                                                  
CONECT   77   75   76   79                                                  
CONECT   78   75                                                            
CONECT   79   77   80                                                       
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   84   85   72                                                  
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   69   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  206    0
END

COMPND    HMDB0004913
HETATM    1  C1  UNL     1     -10.349  -3.509   0.476  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.437  -3.377   1.685  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.215  -3.155   2.969  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.253  -3.031   4.143  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.986  -2.829   5.455  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.012  -2.707   6.593  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.099  -1.531   6.462  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.090  -1.481   7.595  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.198  -0.255   7.465  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.524  -0.219   6.130  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.595   0.948   5.940  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.313   2.270   6.141  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.323   3.419   5.876  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.943   3.269   4.462  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.677   3.053   4.106  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.328   2.917   2.695  1.00  0.00           C  
HETATM   17  O1  UNL     1      -1.644   4.092   2.292  1.00  0.00           O  
HETATM   18  C17 UNL     1      -1.553   1.737   2.240  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.212   0.411   2.379  1.00  0.00           C  
HETATM   20  O2  UNL     1      -3.461   0.248   1.887  1.00  0.00           O  
HETATM   21  C19 UNL     1      -3.658   0.355   0.536  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.474   1.470   0.333  1.00  0.00           O  
HETATM   23  C20 UNL     1      -4.507   1.826  -1.008  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.589   2.837  -1.276  1.00  0.00           C  
HETATM   25  O4  UNL     1      -5.683   3.234  -2.600  1.00  0.00           O  
HETATM   26  C22 UNL     1      -4.684   0.603  -1.908  1.00  0.00           C  
HETATM   27  O5  UNL     1      -3.479   0.296  -2.555  1.00  0.00           O  
HETATM   28  C23 UNL     1      -3.414   0.722  -3.861  1.00  0.00           C  
HETATM   29  O6  UNL     1      -3.592  -0.326  -4.770  1.00  0.00           O  
HETATM   30  C24 UNL     1      -4.007   0.306  -5.955  1.00  0.00           C  
HETATM   31  C25 UNL     1      -4.283  -0.789  -6.959  1.00  0.00           C  
HETATM   32  O7  UNL     1      -4.723  -0.273  -8.184  1.00  0.00           O  
HETATM   33  C26 UNL     1      -2.994   1.322  -6.469  1.00  0.00           C  
HETATM   34  O8  UNL     1      -2.777   1.118  -7.811  1.00  0.00           O  
HETATM   35  C27 UNL     1      -1.708   1.218  -5.628  1.00  0.00           C  
HETATM   36  O9  UNL     1      -1.126   0.096  -5.922  1.00  0.00           O  
HETATM   37  C28 UNL     1       0.137  -0.243  -6.172  1.00  0.00           C  
HETATM   38  C29 UNL     1       0.793   0.761  -7.161  1.00  0.00           C  
HETATM   39  O10 UNL     1       0.074   1.707  -7.511  1.00  0.00           O  
HETATM   40  O11 UNL     1       2.039   0.648  -7.624  1.00  0.00           O  
HETATM   41  C30 UNL     1       0.293  -1.535  -6.913  1.00  0.00           C  
HETATM   42  C31 UNL     1       1.704  -2.033  -6.980  1.00  0.00           C  
HETATM   43  O12 UNL     1       1.625  -3.409  -7.342  1.00  0.00           O  
HETATM   44  C32 UNL     1       2.391  -1.928  -5.665  1.00  0.00           C  
HETATM   45  N1  UNL     1       3.679  -1.288  -5.829  1.00  0.00           N  
HETATM   46  C33 UNL     1       4.927  -2.023  -5.823  1.00  0.00           C  
HETATM   47  C34 UNL     1       6.218  -1.322  -5.988  1.00  0.00           C  
HETATM   48  O13 UNL     1       4.920  -3.266  -5.677  1.00  0.00           O  
HETATM   49  C35 UNL     1       1.559  -1.226  -4.620  1.00  0.00           C  
HETATM   50  C36 UNL     1       0.869  -2.155  -3.689  1.00  0.00           C  
HETATM   51  O14 UNL     1      -0.431  -2.456  -4.065  1.00  0.00           O  
HETATM   52  C37 UNL     1       0.874  -1.833  -2.214  1.00  0.00           C  
HETATM   53  C38 UNL     1       0.105  -0.554  -2.018  1.00  0.00           C  
HETATM   54  O15 UNL     1      -0.014  -0.171  -0.683  1.00  0.00           O  
HETATM   55  O16 UNL     1       0.289  -2.847  -1.581  1.00  0.00           O  
HETATM   56  C39 UNL     1       0.822  -3.716  -0.703  1.00  0.00           C  
HETATM   57  C40 UNL     1      -0.289  -4.777  -0.574  1.00  0.00           C  
HETATM   58  O17 UNL     1      -1.322  -4.635  -1.208  1.00  0.00           O  
HETATM   59  O18 UNL     1      -0.082  -5.842   0.247  1.00  0.00           O  
HETATM   60  C41 UNL     1       1.016  -3.221   0.687  1.00  0.00           C  
HETATM   61  C42 UNL     1       2.450  -3.045   1.113  1.00  0.00           C  
HETATM   62  O19 UNL     1       2.967  -1.882   0.566  1.00  0.00           O  
HETATM   63  C43 UNL     1       3.284  -4.213   0.724  1.00  0.00           C  
HETATM   64  N2  UNL     1       3.138  -5.349   1.610  1.00  0.00           N  
HETATM   65  C44 UNL     1       4.119  -5.778   2.539  1.00  0.00           C  
HETATM   66  C45 UNL     1       3.917  -6.951   3.420  1.00  0.00           C  
HETATM   67  O20 UNL     1       5.192  -5.147   2.621  1.00  0.00           O  
HETATM   68  C46 UNL     1       3.042  -4.610  -0.717  1.00  0.00           C  
HETATM   69  C47 UNL     1       3.542  -6.054  -0.871  1.00  0.00           C  
HETATM   70  O21 UNL     1       4.804  -6.101  -0.274  1.00  0.00           O  
HETATM   71  C48 UNL     1       3.663  -6.477  -2.286  1.00  0.00           C  
HETATM   72  O22 UNL     1       4.125  -7.810  -2.378  1.00  0.00           O  
HETATM   73  C49 UNL     1       4.664  -5.608  -3.048  1.00  0.00           C  
HETATM   74  O23 UNL     1       4.761  -6.047  -4.377  1.00  0.00           O  
HETATM   75  O24 UNL     1       1.848  -4.392  -1.254  1.00  0.00           O  
HETATM   76  O25 UNL     1       0.919  -0.079  -5.038  1.00  0.00           O  
HETATM   77  C50 UNL     1      -2.169   1.476  -4.173  1.00  0.00           C  
HETATM   78  O26 UNL     1      -2.546   2.853  -4.174  1.00  0.00           O  
HETATM   79  C51 UNL     1      -5.218  -0.561  -1.145  1.00  0.00           C  
HETATM   80  O27 UNL     1      -6.497  -0.374  -0.659  1.00  0.00           O  
HETATM   81  C52 UNL     1      -4.322  -0.907   0.037  1.00  0.00           C  
HETATM   82  O28 UNL     1      -4.993  -1.602   1.036  1.00  0.00           O  
HETATM   83  N3  UNL     1      -0.246   1.671   2.836  1.00  0.00           N  
HETATM   84  C53 UNL     1       0.559   2.594   3.459  1.00  0.00           C  
HETATM   85  O29 UNL     1       0.280   3.781   3.660  1.00  0.00           O  
HETATM   86  C54 UNL     1       1.921   2.159   3.961  1.00  0.00           C  
HETATM   87  C55 UNL     1       2.609   3.215   4.745  1.00  0.00           C  
HETATM   88  C56 UNL     1       2.888   4.505   4.082  1.00  0.00           C  
HETATM   89  C57 UNL     1       3.766   4.471   2.874  1.00  0.00           C  
HETATM   90  C58 UNL     1       5.162   3.975   3.119  1.00  0.00           C  
HETATM   91  C59 UNL     1       5.882   4.071   1.769  1.00  0.00           C  
HETATM   92  C60 UNL     1       7.327   3.644   1.914  1.00  0.00           C  
HETATM   93  C61 UNL     1       8.083   3.746   0.634  1.00  0.00           C  
HETATM   94  C62 UNL     1       7.606   2.900  -0.489  1.00  0.00           C  
HETATM   95  C63 UNL     1       7.680   1.408  -0.144  1.00  0.00           C  
HETATM   96  C64 UNL     1       7.226   0.658  -1.349  1.00  0.00           C  
HETATM   97  C65 UNL     1       7.272  -0.802  -1.227  1.00  0.00           C  
HETATM   98  C66 UNL     1       6.346  -1.445  -0.288  1.00  0.00           C  
HETATM   99  C67 UNL     1       6.351  -1.157   1.159  1.00  0.00           C  
HETATM  100  C68 UNL     1       7.636  -1.368   1.890  1.00  0.00           C  
HETATM  101  H1  UNL     1     -10.643  -4.583   0.323  1.00  0.00           H  
HETATM  102  H2  UNL     1     -11.274  -2.959   0.680  1.00  0.00           H  
HETATM  103  H3  UNL     1      -9.833  -3.111  -0.454  1.00  0.00           H  
HETATM  104  H4  UNL     1      -8.884  -4.359   1.767  1.00  0.00           H  
HETATM  105  H5  UNL     1      -8.705  -2.585   1.484  1.00  0.00           H  
HETATM  106  H6  UNL     1     -10.802  -2.234   2.806  1.00  0.00           H  
HETATM  107  H7  UNL     1     -10.865  -4.049   3.136  1.00  0.00           H  
HETATM  108  H8  UNL     1      -8.682  -2.085   3.946  1.00  0.00           H  
HETATM  109  H9  UNL     1      -8.554  -3.871   4.179  1.00  0.00           H  
HETATM  110  H10 UNL     1     -10.617  -3.699   5.652  1.00  0.00           H  
HETATM  111  H11 UNL     1     -10.623  -1.924   5.382  1.00  0.00           H  
HETATM  112  H12 UNL     1      -9.628  -2.661   7.523  1.00  0.00           H  
HETATM  113  H13 UNL     1      -8.451  -3.670   6.687  1.00  0.00           H  
HETATM  114  H14 UNL     1      -8.630  -0.592   6.302  1.00  0.00           H  
HETATM  115  H15 UNL     1      -7.490  -1.713   5.530  1.00  0.00           H  
HETATM  116  H16 UNL     1      -7.632  -1.383   8.546  1.00  0.00           H  
HETATM  117  H17 UNL     1      -6.441  -2.379   7.556  1.00  0.00           H  
HETATM  118  H18 UNL     1      -5.421  -0.322   8.236  1.00  0.00           H  
HETATM  119  H19 UNL     1      -6.789   0.682   7.674  1.00  0.00           H  
HETATM  120  H20 UNL     1      -4.997  -1.178   5.993  1.00  0.00           H  
HETATM  121  H21 UNL     1      -6.339  -0.077   5.376  1.00  0.00           H  
HETATM  122  H22 UNL     1      -3.719   0.950   6.610  1.00  0.00           H  
HETATM  123  H23 UNL     1      -4.263   0.944   4.867  1.00  0.00           H  
HETATM  124  H24 UNL     1      -5.722   2.420   7.138  1.00  0.00           H  
HETATM  125  H25 UNL     1      -6.135   2.305   5.395  1.00  0.00           H  
HETATM  126  H26 UNL     1      -4.759   4.406   6.032  1.00  0.00           H  
HETATM  127  H27 UNL     1      -3.503   3.291   6.593  1.00  0.00           H  
HETATM  128  H28 UNL     1      -4.719   3.340   3.706  1.00  0.00           H  
HETATM  129  H29 UNL     1      -1.969   2.979   4.904  1.00  0.00           H  
HETATM  130  H30 UNL     1      -3.299   3.017   2.106  1.00  0.00           H  
HETATM  131  H31 UNL     1      -1.724   4.149   1.315  1.00  0.00           H  
HETATM  132  H32 UNL     1      -1.316   2.017   1.148  1.00  0.00           H  
HETATM  133  H33 UNL     1      -1.482  -0.343   1.953  1.00  0.00           H  
HETATM  134  H34 UNL     1      -2.214   0.147   3.476  1.00  0.00           H  
HETATM  135  H35 UNL     1      -2.717   0.518   0.024  1.00  0.00           H  
HETATM  136  H36 UNL     1      -3.527   2.265  -1.248  1.00  0.00           H  
HETATM  137  H37 UNL     1      -6.585   2.486  -0.878  1.00  0.00           H  
HETATM  138  H38 UNL     1      -5.393   3.790  -0.700  1.00  0.00           H  
HETATM  139  H39 UNL     1      -6.582   3.539  -2.857  1.00  0.00           H  
HETATM  140  H40 UNL     1      -5.388   0.948  -2.670  1.00  0.00           H  
HETATM  141  H41 UNL     1      -4.365   1.330  -4.009  1.00  0.00           H  
HETATM  142  H42 UNL     1      -4.979   0.788  -5.719  1.00  0.00           H  
HETATM  143  H43 UNL     1      -3.410  -1.434  -7.120  1.00  0.00           H  
HETATM  144  H44 UNL     1      -5.086  -1.454  -6.551  1.00  0.00           H  
HETATM  145  H45 UNL     1      -5.471  -0.840  -8.539  1.00  0.00           H  
HETATM  146  H46 UNL     1      -3.445   2.322  -6.329  1.00  0.00           H  
HETATM  147  H47 UNL     1      -2.444   0.217  -7.979  1.00  0.00           H  
HETATM  148  H48 UNL     1      -1.095   2.114  -5.817  1.00  0.00           H  
HETATM  149  H49 UNL     1       2.719   1.381  -7.361  1.00  0.00           H  
HETATM  150  H50 UNL     1      -0.433  -2.319  -6.692  1.00  0.00           H  
HETATM  151  H51 UNL     1       0.043  -1.287  -8.010  1.00  0.00           H  
HETATM  152  H52 UNL     1       2.263  -1.581  -7.829  1.00  0.00           H  
HETATM  153  H53 UNL     1       1.473  -3.962  -6.510  1.00  0.00           H  
HETATM  154  H54 UNL     1       2.627  -2.964  -5.303  1.00  0.00           H  
HETATM  155  H55 UNL     1       3.805  -0.243  -5.945  1.00  0.00           H  
HETATM  156  H56 UNL     1       6.573  -0.959  -4.978  1.00  0.00           H  
HETATM  157  H57 UNL     1       6.068  -0.377  -6.569  1.00  0.00           H  
HETATM  158  H58 UNL     1       7.000  -1.935  -6.476  1.00  0.00           H  
HETATM  159  H59 UNL     1       2.396  -0.768  -3.948  1.00  0.00           H  
HETATM  160  H60 UNL     1       1.485  -3.144  -3.761  1.00  0.00           H  
HETATM  161  H61 UNL     1      -0.944  -2.901  -3.365  1.00  0.00           H  
HETATM  162  H62 UNL     1       1.965  -1.687  -1.976  1.00  0.00           H  
HETATM  163  H63 UNL     1      -0.953  -0.664  -2.383  1.00  0.00           H  
HETATM  164  H64 UNL     1       0.526   0.281  -2.645  1.00  0.00           H  
HETATM  165  H65 UNL     1      -0.762  -0.732  -0.317  1.00  0.00           H  
HETATM  166  H66 UNL     1      -0.372  -6.765  -0.034  1.00  0.00           H  
HETATM  167  H67 UNL     1       0.570  -3.971   1.417  1.00  0.00           H  
HETATM  168  H68 UNL     1       0.498  -2.286   0.941  1.00  0.00           H  
HETATM  169  H69 UNL     1       2.426  -2.902   2.224  1.00  0.00           H  
HETATM  170  H70 UNL     1       3.338  -1.269   1.263  1.00  0.00           H  
HETATM  171  H71 UNL     1       4.348  -3.873   0.868  1.00  0.00           H  
HETATM  172  H72 UNL     1       2.254  -5.894   1.571  1.00  0.00           H  
HETATM  173  H73 UNL     1       4.749  -7.683   3.246  1.00  0.00           H  
HETATM  174  H74 UNL     1       2.947  -7.461   3.254  1.00  0.00           H  
HETATM  175  H75 UNL     1       3.959  -6.694   4.506  1.00  0.00           H  
HETATM  176  H76 UNL     1       3.797  -4.006  -1.295  1.00  0.00           H  
HETATM  177  H77 UNL     1       2.919  -6.739  -0.251  1.00  0.00           H  
HETATM  178  H78 UNL     1       5.363  -5.336  -0.529  1.00  0.00           H  
HETATM  179  H79 UNL     1       2.710  -6.429  -2.831  1.00  0.00           H  
HETATM  180  H80 UNL     1       3.313  -8.375  -2.276  1.00  0.00           H  
HETATM  181  H81 UNL     1       4.241  -4.583  -3.114  1.00  0.00           H  
HETATM  182  H82 UNL     1       5.622  -5.557  -2.524  1.00  0.00           H  
HETATM  183  H83 UNL     1       5.648  -5.741  -4.683  1.00  0.00           H  
HETATM  184  H84 UNL     1      -1.419   1.345  -3.444  1.00  0.00           H  
HETATM  185  H85 UNL     1      -3.528   2.932  -4.235  1.00  0.00           H  
HETATM  186  H86 UNL     1      -5.262  -1.433  -1.866  1.00  0.00           H  
HETATM  187  H87 UNL     1      -6.593  -0.858   0.200  1.00  0.00           H  
HETATM  188  H88 UNL     1      -3.533  -1.576  -0.349  1.00  0.00           H  
HETATM  189  H89 UNL     1      -4.907  -1.181   1.911  1.00  0.00           H  
HETATM  190  H90 UNL     1       0.220   0.652   2.778  1.00  0.00           H  
HETATM  191  H91 UNL     1       1.707   1.322   4.650  1.00  0.00           H  
HETATM  192  H92 UNL     1       2.518   1.751   3.124  1.00  0.00           H  
HETATM  193  H93 UNL     1       1.964   3.402   5.660  1.00  0.00           H  
HETATM  194  H94 UNL     1       3.542   2.755   5.162  1.00  0.00           H  
HETATM  195  H95 UNL     1       3.498   5.114   4.856  1.00  0.00           H  
HETATM  196  H96 UNL     1       2.037   5.153   3.879  1.00  0.00           H  
HETATM  197  H97 UNL     1       3.832   5.464   2.393  1.00  0.00           H  
HETATM  198  H98 UNL     1       3.339   3.787   2.083  1.00  0.00           H  
HETATM  199  H99 UNL     1       5.736   4.585   3.842  1.00  0.00           H  
HETATM  200  HA0 UNL     1       5.174   2.890   3.384  1.00  0.00           H  
HETATM  201  HA1 UNL     1       5.378   3.316   1.120  1.00  0.00           H  
HETATM  202  HA2 UNL     1       5.831   5.089   1.351  1.00  0.00           H  
HETATM  203  HA3 UNL     1       7.306   2.605   2.326  1.00  0.00           H  
HETATM  204  HA4 UNL     1       7.796   4.276   2.726  1.00  0.00           H  
HETATM  205  HA5 UNL     1       9.158   3.515   0.867  1.00  0.00           H  
HETATM  206  HA6 UNL     1       7.984   4.818   0.277  1.00  0.00           H  
HETATM  207  HA7 UNL     1       6.531   3.094  -0.706  1.00  0.00           H  
HETATM  208  HA8 UNL     1       8.245   3.059  -1.366  1.00  0.00           H  
HETATM  209  HA9 UNL     1       8.773   1.135  -0.004  1.00  0.00           H  
HETATM  210  HB0 UNL     1       7.085   1.190   0.723  1.00  0.00           H  
HETATM  211  HB1 UNL     1       6.192   1.021  -1.668  1.00  0.00           H  
HETATM  212  HB2 UNL     1       7.859   1.040  -2.219  1.00  0.00           H  
HETATM  213  HB3 UNL     1       8.343  -1.184  -1.095  1.00  0.00           H  
HETATM  214  HB4 UNL     1       6.977  -1.218  -2.266  1.00  0.00           H  
HETATM  215  HB5 UNL     1       5.296  -1.096  -0.644  1.00  0.00           H  
HETATM  216  HB6 UNL     1       6.303  -2.581  -0.468  1.00  0.00           H  
HETATM  217  HB7 UNL     1       5.746  -0.302   1.415  1.00  0.00           H  
HETATM  218  HB8 UNL     1       5.666  -2.020   1.592  1.00  0.00           H  
HETATM  219  HB9 UNL     1       7.855  -2.478   1.849  1.00  0.00           H  
HETATM  220  HC0 UNL     1       7.440  -1.135   2.977  1.00  0.00           H  
HETATM  221  HC1 UNL     1       8.475  -0.806   1.492  1.00  0.00           H  
CONECT    1    2  101  102  103
CONECT    2    3  104  105
CONECT    3    4  106  107
CONECT    4    5  108  109
CONECT    5    6  110  111
CONECT    6    7  112  113
CONECT    7    8  114  115
CONECT    8    9  116  117
CONECT    9   10  118  119
CONECT   10   11  120  121
CONECT   11   12  122  123
CONECT   12   13  124  125
CONECT   13   14  126  127
CONECT   14   15   15  128
CONECT   15   16  129
CONECT   16   17   18  130
CONECT   17  131
CONECT   18   19   83  132
CONECT   19   20  133  134
CONECT   20   21
CONECT   21   22   81  135
CONECT   22   23
CONECT   23   24   26  136
CONECT   24   25  137  138
CONECT   25  139
CONECT   26   27   79  140
CONECT   27   28
CONECT   28   29   77  141
CONECT   29   30
CONECT   30   31   33  142
CONECT   31   32  143  144
CONECT   32  145
CONECT   33   34   35  146
CONECT   34  147
CONECT   35   36   77  148
CONECT   36   37
CONECT   37   38   41   76
CONECT   38   39   39   40
CONECT   40  149
CONECT   41   42  150  151
CONECT   42   43   44  152
CONECT   43  153
CONECT   44   45   49  154
CONECT   45   46  155
CONECT   46   47   48   48
CONECT   47  156  157  158
CONECT   49   50   76  159
CONECT   50   51   52  160
CONECT   51  161
CONECT   52   53   55  162
CONECT   53   54  163  164
CONECT   54  165
CONECT   55   56
CONECT   56   57   60   75
CONECT   57   58   58   59
CONECT   59  166
CONECT   60   61  167  168
CONECT   61   62   63  169
CONECT   62  170
CONECT   63   64   68  171
CONECT   64   65  172
CONECT   65   66   67   67
CONECT   66  173  174  175
CONECT   68   69   75  176
CONECT   69   70   71  177
CONECT   70  178
CONECT   71   72   73  179
CONECT   72  180
CONECT   73   74  181  182
CONECT   74  183
CONECT   77   78  184
CONECT   78  185
CONECT   79   80   81  186
CONECT   80  187
CONECT   81   82  188
CONECT   82  189
CONECT   83   84  190
CONECT   84   85   85   86
CONECT   86   87  191  192
CONECT   87   88  193  194
CONECT   88   89  195  196
CONECT   89   90  197  198
CONECT   90   91  199  200
CONECT   91   92  201  202
CONECT   92   93  203  204
CONECT   93   94  205  206
CONECT   94   95  207  208
CONECT   95   96  209  210
CONECT   96   97  211  212
CONECT   97   98  213  214
CONECT   98   99  215  216
CONECT   99  100  217  218
CONECT  100  219  220  221
END

HMDB0004913
     RDKit          3D
Ganglioside GD3 (d18:1/16:0)
221224  0  0  0  0  0  0  0  0999 V2000
  -10.3494   -3.5086    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4368   -3.3774    1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2149   -3.1553    2.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2526   -3.0310    4.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9863   -2.8292    5.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0124   -2.7074    6.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0991   -1.5309    6.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0901   -1.4811    7.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1983   -0.2555    7.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5237   -0.2195    6.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5953    0.9478    5.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130    2.2697    6.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231    3.4192    5.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    3.2693    4.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    3.0532    4.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277    2.9166    2.6947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6438    4.0921    2.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    1.7371    2.2397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2124    0.4108    2.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608    0.2478    1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    0.3550    0.5358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4739    1.4695    0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066    1.8258   -1.0084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5890    2.8365   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6829    3.2342   -2.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836    0.6033   -1.9076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4792    0.2964   -2.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    0.7224   -3.8610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5920   -0.3264   -4.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068    0.3059   -5.9547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2827   -0.7887   -6.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232   -0.2728   -8.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    1.3219   -6.4693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7774    1.1179   -7.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076    1.2176   -5.6284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1264    0.0957   -5.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -0.2431   -6.1715 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7934    0.7610   -7.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    1.7068   -7.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388    0.6480   -7.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926   -1.5346   -6.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -2.0325   -6.9805 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6250   -3.4086   -7.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -1.9284   -5.6651 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6789   -1.2883   -5.8292 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266   -2.0225   -5.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185   -1.3218   -5.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -3.2660   -5.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -1.2255   -4.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694   -2.1549   -3.6889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4315   -2.4563   -4.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -1.8329   -2.2138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1047   -0.5545   -2.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -0.1710   -0.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   -2.8475   -1.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224   -3.7163   -0.7031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2889   -4.7765   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225   -4.6345   -1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -5.8418    0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -3.2209    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499   -3.0453    1.1133 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9669   -1.8823    0.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -4.2131    0.7242 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1383   -5.3485    1.6103 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194   -5.7777    2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167   -6.9507    3.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -5.1474    2.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -4.6100   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417   -6.0539   -0.8711 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8041   -6.1007   -0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -6.4771   -2.2857 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1252   -7.8098   -2.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640   -5.6076   -3.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608   -6.0469   -4.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -4.3922   -1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -0.0788   -5.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695    1.4761   -4.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5460    2.8534   -4.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178   -0.5606   -1.1455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4972   -0.3743   -0.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225   -0.9066    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929   -1.6018    1.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458    1.6710    2.8362 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    2.5938    3.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    3.7806    3.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    2.1591    3.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    3.2150    4.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    4.5051    4.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660    4.4711    2.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    3.9751    3.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8821    4.0710    1.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3273    3.6443    1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832    3.7461    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6062    2.8998   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6803    1.4084   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263    0.6576   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716   -0.8024   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456   -1.4453   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505   -1.1571    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364   -1.3678    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6431   -4.5833    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2737   -2.9588    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8333   -3.1109   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8837   -4.3589    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7051   -2.5853    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8017   -2.2341    2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8650   -4.0489    3.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6825   -2.0851    3.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxyhexadecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate	HMDB
alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-glucosyl-1,1'-ceramide	HMDB
alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-delta-galactosyl-1,4-beta-glucosyl-1,1'-ceramide	HMDB
Ganglioside GD3	HMDB
Ganglioside glac2	HMDB
GD3	HMDB
Glac2	HMDB
II3(neuac)2-laccer	HMDB
LMG 4	HMDB
N,N'-diacetyl-ganglioside GD3	HMDB
N,N'-diacetylganglioside GD3	HMDB
N-Acetylneuraminyl N-acetylneuraminylgalactosylglucosylceramide	HMDB
NeuAc-alpha2->8neuac-alpha2->3gal-beta1->4GLC-beta1->1'cer	HMDB
NeuAc-alpha2->8neuac2->3laccer	HMDB
NeuAc-GD3	HMDB

Chemical Formula

C₆₈H₁₂₁N₃O₂₉

Average Molecular Weight

1444.691

Monoisotopic Molecular Weight

1443.808574925

IUPAC Name

(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-6-{[(2S,3R,4E)-2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C68H121N3O29/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(78)42(71-50(82)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-93-63-57(87)56(86)59(49(38-75)95-63)96-64-58(88)62(54(84)47(36-73)94-64)100-68(66(91)92)34-45(80)52(70-41(4)77)61(99-68)55(85)48(37-74)97-67(65(89)90)33-44(79)51(69-40(3)76)60(98-67)53(83)46(81)35-72/h29,31,42-49,51-64,72-75,78-81,83-88H,5-28,30,32-39H2,1-4H3,(H,69,76)(H,70,77)(H,71,82)(H,89,90)(H,91,92)/b31-29+/t42-,43+,44-,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57?,58+,59+,60?,61?,62-,63+,64-,67+,68-/m0/s1

InChI Key

WGTSGZPPZIZIMI-SMHGBGSGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gangliosides. These are lipid molecules composed of a glycosphingolipid (ceramide and saccharide) with one or more sialic acids linked on the sugar chain. They are usually oligoglycosylceramides derived from lactosylceramide and containing a sialic acid residue such as N-acetylneuraminic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Gangliosides

Alternative Parents

Substituents

Neuaca2-3galb1-4glcb-cer_backbone
Glycosyl-n-acylsphingosine
Oligosaccharide
N-acylneuraminic acid or derivatives
N-acylneuraminic acid
Neuraminic acid
Fatty acyl glycoside
C-glucuronide
Alkyl glycoside
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Oxane
Pyran
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Acetal
Organooxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Primary alcohol
Organopnictogen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Breast milk (PMID: 10887501)

Organ substructure

Adrenal medulla (HMDB: HMDB0004913)

Organ

Brain (HMDB: HMDB0004913)

Cell

Neuron (HMDB: HMDB0004913)

Cellular substructure

Membrane (HMDB: HMDB0004913)
Extracellular (HMDB: HMDB0004913)

Source

Exogenous

Exogenous (HMDB: HMDB0004913)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0004913)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	1.75	ALOGPS
logP	2.52	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.45	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	518.96 Å²	ChemAxon
Rotatable Bond Count	50	ChemAxon
Refractivity	351.14 m³·mol⁻¹	ChemAxon
Polarizability	158.64 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:1/16:0) 10V, Positive-QTOF	splash10-06wc-0322912120-cac2e755fa0fa25c4cda	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:1/16:0) 20V, Positive-QTOF	splash10-0ikl-1410022290-869acb37543af77e896c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:1/16:0) 40V, Positive-QTOF	splash10-03di-7296413440-b5d6d41a8924535102ac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:1/16:0) 10V, Negative-QTOF	splash10-00di-1312901000-da5887c91bd31eecee0a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:1/16:0) 20V, Negative-QTOF	splash10-0a4r-7259112011-63ebe340ee9c7a26e390	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:1/16:0) 40V, Negative-QTOF	splash10-0a4i-3559001010-d51ba63e3bdc8ba51689	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:1/16:0) 10V, Negative-QTOF	splash10-0006-5091610000-220a27301a5677c1f896	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:1/16:0) 20V, Negative-QTOF	splash10-001i-2091101000-e89d52a69148008865d8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:1/16:0) 40V, Negative-QTOF	splash10-0k9g-7292332031-2d0501c9863e1dbc0ab4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:1/16:0) 10V, Positive-QTOF	splash10-0096-4111950400-0d572a462411d5e607cc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:1/16:0) 20V, Positive-QTOF	splash10-0233-2250946800-14a521abe22ab99cb462	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:1/16:0) 40V, Positive-QTOF	splash10-0536-2194720200-007fd2785fe6bc501b41	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Breast Milk

Tissue Locations

Adrenal Medulla
Brain
Neuron

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Breast Milk	Detected and Quantified	1.8772215 uM	Adult (>18 years old)	Female	Normal	10887501	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023504

KNApSAcK ID

Not Available

Chemspider ID

16744912

KEGG Compound ID

C06133

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

7169

PubChem Compound

20057323

PDB ID

Not Available

ChEBI ID

89636

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Baric I, Fumic K, Glenn B, Cuk M, Schulze A, Finkelstein JD, James SJ, Mejaski-Bosnjak V, Pazanin L, Pogribny IP, Rados M, Sarnavka V, Scukanec-Spoljar M, Allen RH, Stabler S, Uzelac L, Vugrek O, Wagner C, Zeisel S, Mudd SH: S-adenosylhomocysteine hydrolase deficiency in a human: a genetic disorder of methionine metabolism. Proc Natl Acad Sci U S A. 2004 Mar 23;101(12):4234-9. Epub 2004 Mar 15. [PubMed:15024124 ]
Kristjansdottir R, Uvebrant P, Lekman A, Mansson JE: Cerebrospinal fluid markers in children with cerebral white matter abnormalities. Neuropediatrics. 2001 Aug;32(4):176-82. [PubMed:11571697 ]
Bajorin DF, Chapman PB, Wong GY, Cody BV, Cordon-Cardo C, Dantes L, Templeton MA, Scheinberg D, Oettgen HF, Houghton AN: Treatment with high dose mouse monoclonal (anti-GD3) antibody R24 in patients with metastatic melanoma. Melanoma Res. 1992 Dec;2(5-6):355-62. [PubMed:1292783 ]
Reaman GH, Taylor BJ, Merritt WD: Anti-GD3 monoclonal antibody analysis of childhood T-cell acute lymphoblastic leukemia: detection of a target antigen for antibody-mediated cytolysis. Cancer Res. 1990 Jan 1;50(1):202-5. [PubMed:2403416 ]
Reivinen J, Holthofer H, Miettinen A: O-acetyl GD3 ganglioside in human peripheral blood T lymphocytes. Int Immunol. 1994 Sep;6(9):1409-16. [PubMed:7819150 ]
Dippold W, Bernhard H, Meyer zum Buschenfelde KH: Immunological response to intrathecal and systemic treatment with ganglioside antibody R-24 in patients with malignant melanoma. Eur J Cancer. 1994;30A(2):137-44. [PubMed:8155384 ]
Lekman A, Fredman P: A new procedure for determining ganglioside GD3 a potential glial cell activation marker in cerebrospinal fluid. Neurochem Int. 1998 Aug;33(2):103-8. [PubMed:9761454 ]

Only showing the first 10 proteins. There are 43 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Alpha-N-acetylneuraminide alpha-2,8-sialyltransferase

General function:: Involved in sialyltransferase activity
Specific function:: Involved in the production of gangliosides GD3 and GT3 from GM3; gangliosides are a subfamily of complex glycosphinglolipds that contain one or more residues of sialic acid.
Gene Name:: ST8SIA1
Uniprot ID:: Q92185
Molecular weight:: 40518.655

Enzyme Details

2. Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
Gene Name:: GBGT1
Uniprot ID:: Q8N5D6
Molecular weight:: 40126.9

Enzyme Details

3. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase

General function:: Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:: Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:: PIGL
Uniprot ID:: Q9Y2B2
Molecular weight:: 28530.965

Enzyme Details

4. Beta-1,4 N-acetylgalactosaminyltransferase 1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: Involved in the biosynthesis of gangliosides GM2, GD2 and GA2.
Gene Name:: B4GALNT1
Uniprot ID:: Q00973
Molecular weight:: 58881.78

Enzyme Details

5. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGQ
Uniprot ID:: Q9BRB3
Molecular weight:: 65343.25

Enzyme Details

6. Phosphatidylinositol N-acetylglucosaminyltransferase subunit A

General function:: Involved in biosynthetic process
Specific function:: Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
Gene Name:: PIGA
Uniprot ID:: P37287
Molecular weight:: 54126.065

Enzyme Details

7. Phosphatidylinositol N-acetylglucosaminyltransferase subunit H

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGH
Uniprot ID:: Q14442
Molecular weight:: 21080.415

Enzyme Details

8. Phosphatidylinositol N-acetylglucosaminyltransferase subunit P

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGP
Uniprot ID:: P57054
Molecular weight:: 18089.055

Enzyme Details

9. Phosphatidylinositol N-acetylglucosaminyltransferase subunit C

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGC
Uniprot ID:: Q92535
Molecular weight:: 33582.18

Enzyme Details

10. Ganglioside GM2 activator

General function:: Involved in sphingolipid activator protein activity
Specific function:: Binds gangliosides and stimulates ganglioside GM2 degradation. It stimulates only the breakdown of ganglioside GM2 and glycolipid GA2 by beta-hexosaminidase A. It extracts single GM2 molecules from membranes and presents them in soluble form to beta-hexosaminidase A for cleavage of N-acetyl-D-galactosamine and conversion to GM3
Gene Name:: GM2A
Uniprot ID:: P17900
Molecular weight:: 20838.1

Only showing the first 10 proteins. There are 43 proteins in total.

Show all enzymes and transporters

Showing metabocard for Ganglioside GD3 (d18:1/16:0) (HMDB0004913)

MOL for HMDB0004913 (Ganglioside GD3 (d18:1/16:0))

3D MOL for HMDB0004913 (Ganglioside GD3 (d18:1/16:0))

3D SDF for HMDB0004913 (Ganglioside GD3 (d18:1/16:0))

3D-SDF for HMDB0004913 (Ganglioside GD3 (d18:1/16:0))

PDB for HMDB0004913 (Ganglioside GD3 (d18:1/16:0))

3D PDB for HMDB0004913 (Ganglioside GD3 (d18:1/16:0))

SMILES for HMDB0004913 (Ganglioside GD3 (d18:1/16:0))

INCHI for HMDB0004913 (Ganglioside GD3 (d18:1/16:0))

Structure for HMDB0004913 (Ganglioside GD3 (d18:1/16:0))

3D Structure for HMDB0004913 (Ganglioside GD3 (d18:1/16:0))

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes