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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:57:35 UTC

Update Date

2022-03-07 03:17:39 UTC

HMDB ID

HMDB0060138

Secondary Accession Numbers

HMDB60138

Metabolite Identification

Common Name

5beta-Cholestane-3alpha,7alpha,27-triol

Description

5beta-Cholestane-3alpha,7alpha,27-triol, also known as 5β-cholestane-3α,7α,27-triol, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. 5beta-Cholestane-3alpha,7alpha,27-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05091313572D          

 30 33  0  0  0  0            999 V2000
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    4.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7965    5.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    5.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 17  1  1  1  0  0  0
 17  7  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  6  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20  8  1  0  0  0  0
 20 17  1  6  0  0  0
 21  9  1  1  0  0  0
 22 11  1  1  0  0  0
 23 16  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  6  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 12  1  0  0  0  0
 26  4  1  1  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27  5  1  6  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 19 28  1  6  0  0  0
 23 29  1  6  0  0  0
 30 25  1  0  0  0  0
M  END

HMDB0060138
     RDKit          3D
5beta-Cholestane-3alpha,7alpha,27-triol
 78 81  0  0  0  0  0  0  0  0999 V2000
    2.9393    0.9099    2.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    0.2523    1.5042 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183   -0.0811    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569    1.0446    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4411    0.7483   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5293   -0.1832   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5014   -0.2065   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1238   -1.6172   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922    0.2561    0.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    0.8945    1.0624 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1429    2.3252    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    2.4573    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    1.1857   -0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9438    0.4448    0.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0477    1.3266    1.0681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3184    2.3694    0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    0.5816    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397   -0.8037    1.0432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9089   -1.1209    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5289   -0.4170   -0.3062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2570    0.7164    0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645   -0.0773   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652   -1.0907   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6778   -1.2407   -0.1616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5196   -2.7725   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.6826   -0.2828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1955   -1.7175   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -1.1346    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    0.2539   -0.0443 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0070    0.2939   -1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    0.2897    3.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    1.9543    2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    0.9731    3.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -0.7840    1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153   -0.7802    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853   -0.6496   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245    1.8588   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    1.5996    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316    0.2648   -1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410    1.6979   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1385    0.6966   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0933   -1.1309   -1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916   -0.1766   -2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2173   -1.8293    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547   -1.9040   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276   -2.2591   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7800    0.3732    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    0.8093    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    2.6446   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    2.9883    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358    2.6071    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    3.3479   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301    1.4116   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -0.0127    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360    1.8897    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033    2.1303   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1405    1.1810    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    0.6356    2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464   -1.4851    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4278   -0.9237    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740   -2.2169    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2960   -1.1112   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9099    1.5319   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867    0.9450   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0381   -0.0751   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697   -0.7837   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -2.0281   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -3.0818    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189   -3.1710   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197   -3.2227   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -0.3109   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -2.2374   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -2.5240    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -1.2303    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -1.7935    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027    0.6204   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065   -0.7021   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    1.0582   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 10  1  0
 29 13  1  0
 26 14  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  1
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  6
 14 54  1  1
 15 55  1  1
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  1
 19 60  1  0
 19 61  1  0
 20 62  1  6
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  6
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END


  Mrv0541 05091313572D          

 30 33  0  0  0  0            999 V2000
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    4.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7965    5.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    5.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 17  1  1  1  0  0  0
 17  7  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  6  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20  8  1  0  0  0  0
 20 17  1  6  0  0  0
 21  9  1  1  0  0  0
 22 11  1  1  0  0  0
 23 16  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  6  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 12  1  0  0  0  0
 26  4  1  1  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27  5  1  6  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 19 28  1  6  0  0  0
 23 29  1  6  0  0  0
 30 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060138

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h17-24,28-30H,6-16H2,1-5H3/t17-,18-,19+,20-,21-,22-,23+,24-,26-,27-/m1/s1

> <INCHI_KEY>
UROPIWALBBMYRP-GWEYAUKASA-N

> <FORMULA>
C27H48O3

> <MOLECULAR_WEIGHT>
420.6682

> <EXACT_MASS>
420.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.59620976489606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7R,9S,10S,11R,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.73858903

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.5307684666132

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296339908541825

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4597188402349349

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
123.19509999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7R,9S,10S,11R,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060138
     RDKit          3D
5beta-Cholestane-3alpha,7alpha,27-triol
 78 81  0  0  0  0  0  0  0  0999 V2000
    2.9393    0.9099    2.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    0.2523    1.5042 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183   -0.0811    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569    1.0446    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4411    0.7483   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5293   -0.1832   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5014   -0.2065   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1238   -1.6172   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922    0.2561    0.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    0.8945    1.0624 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1429    2.3252    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    2.4573    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    1.1857   -0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9438    0.4448    0.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0477    1.3266    1.0681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3184    2.3694    0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    0.5816    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397   -0.8037    1.0432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9089   -1.1209    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5289   -0.4170   -0.3062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2570    0.7164    0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645   -0.0773   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652   -1.0907   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6778   -1.2407   -0.1616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5196   -2.7725   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.6826   -0.2828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1955   -1.7175   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -1.1346    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    0.2539   -0.0443 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0070    0.2939   -1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    0.2897    3.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    1.9543    2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    0.9731    3.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -0.7840    1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153   -0.7802    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853   -0.6496   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245    1.8588   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    1.5996    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316    0.2648   -1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410    1.6979   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1385    0.6966   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0933   -1.1309   -1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916   -0.1766   -2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2173   -1.8293    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547   -1.9040   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276   -2.2591   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7800    0.3732    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    0.8093    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    2.6446   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    2.9883    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358    2.6071    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    3.3479   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301    1.4116   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -0.0127    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360    1.8897    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033    2.1303   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1405    1.1810    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    0.6356    2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464   -1.4851    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4278   -0.9237    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740   -2.2169    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2960   -1.1112   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9099    1.5319   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867    0.9450   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0381   -0.0751   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697   -0.7837   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -2.0281   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -3.0818    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189   -3.1710   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197   -3.2227   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -0.3109   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -2.2374   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -2.5240    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -1.2303    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -1.7935    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027    0.6204   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065   -0.7021   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    1.0582   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 10  1  0
 29 13  1  0
 26 14  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  1
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  6
 14 54  1  1
 15 55  1  1
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  1
 19 60  1  0
 19 61  1  0
 20 62  1  6
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  6
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       0.302   8.829   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.165  10.629   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.436   8.468   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.230   6.872   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.534   7.623   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.749   8.408   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.804   7.192   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.239   4.708   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.513   3.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.714   7.143   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.275   8.197   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.746   6.601   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.199   7.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.793   3.704   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.279   7.403   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.277   3.975   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.786   4.882   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.667   6.187   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.729   4.789   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.238   5.695   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.768   3.069   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.245   4.518   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.220   9.413   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.754   5.424   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.206   6.237   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.302   4.611   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.776   1.892   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.004  10.358   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6    7   12                                                       
CONECT    7    6   17                                                       
CONECT    8    9   20                                                       
CONECT    9    8   21                                                       
CONECT   10   13   19                                                       
CONECT   11   14   22                                                       
CONECT   12    6   25                                                       
CONECT   13   10   26                                                       
CONECT   14   11   27                                                       
CONECT   15   18   19                                                       
CONECT   16   18   23                                                       
CONECT   17    1    7   20                                                  
CONECT   18   15   16   26                                                  
CONECT   19   10   15   28                                                  
CONECT   20    8   17   27                                                  
CONECT   21    9   24   27                                                  
CONECT   22   11   24   26                                                  
CONECT   23   16   24   29                                                  
CONECT   24   21   22   23                                                  
CONECT   25    2    3   12   30                                             
CONECT   26    4   13   18   22                                             
CONECT   27    5   14   20   21                                             
CONECT   28   19                                                            
CONECT   29   23                                                            
CONECT   30   25                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0060138
HETATM    1  C1  UNL     1       2.939   0.910   2.775  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.413   0.252   1.504  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.518  -0.081   0.550  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.357   1.045   0.095  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.441   0.748  -0.881  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.529  -0.183  -0.510  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.501  -0.206  -1.736  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.124  -1.617  -0.254  1.00  0.00           C  
HETATM    9  O1  UNL     1       7.292   0.256   0.554  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.204   0.895   1.062  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.143   2.325   0.705  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.410   2.457   0.610  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.809   1.186  -0.043  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.944   0.445   0.618  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.048   1.327   1.068  1.00  0.00           C  
HETATM   16  O2  UNL     1      -3.318   2.369   0.165  1.00  0.00           O  
HETATM   17  C15 UNL     1      -4.237   0.582   1.508  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.440  -0.804   1.043  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.909  -1.121   0.838  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.529  -0.417  -0.306  1.00  0.00           C  
HETATM   21  O3  UNL     1      -7.257   0.716   0.056  1.00  0.00           O  
HETATM   22  C19 UNL     1      -5.564  -0.077  -1.386  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.465  -1.091  -1.447  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.678  -1.241  -0.162  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.520  -2.772  -0.042  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.301  -0.683  -0.283  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.195  -1.718  -0.135  1.00  0.00           C  
HETATM   28  C25 UNL     1       0.075  -1.135   0.402  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.396   0.254  -0.044  1.00  0.00           C  
HETATM   30  C27 UNL     1       1.007   0.294  -1.394  1.00  0.00           C  
HETATM   31  H1  UNL     1       3.683   0.290   3.287  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.254   1.954   2.604  1.00  0.00           H  
HETATM   33  H3  UNL     1       2.051   0.973   3.460  1.00  0.00           H  
HETATM   34  H4  UNL     1       2.075  -0.784   1.923  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.215  -0.780   1.121  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.185  -0.650  -0.323  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.725   1.859  -0.381  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.839   1.600   0.954  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.932   0.265  -1.791  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.841   1.698  -1.347  1.00  0.00           H  
HETATM   41  H11 UNL     1       8.138   0.697  -1.716  1.00  0.00           H  
HETATM   42  H12 UNL     1       8.093  -1.131  -1.677  1.00  0.00           H  
HETATM   43  H13 UNL     1       6.892  -0.177  -2.662  1.00  0.00           H  
HETATM   44  H14 UNL     1       6.217  -1.829   0.831  1.00  0.00           H  
HETATM   45  H15 UNL     1       5.155  -1.904  -0.670  1.00  0.00           H  
HETATM   46  H16 UNL     1       6.928  -2.259  -0.735  1.00  0.00           H  
HETATM   47  H17 UNL     1       6.780   0.373   1.377  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.458   0.809   1.957  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.582   2.645  -0.236  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.507   2.988   1.506  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.736   2.607   1.631  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.556   3.348  -0.036  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.130   1.412  -1.082  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.498  -0.013   1.553  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.636   1.890   1.963  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.103   2.130  -0.760  1.00  0.00           H  
HETATM   57  H27 UNL     1      -5.140   1.181   1.174  1.00  0.00           H  
HETATM   58  H28 UNL     1      -4.328   0.636   2.636  1.00  0.00           H  
HETATM   59  H29 UNL     1      -4.146  -1.485   1.901  1.00  0.00           H  
HETATM   60  H30 UNL     1      -6.428  -0.924   1.801  1.00  0.00           H  
HETATM   61  H31 UNL     1      -5.974  -2.217   0.676  1.00  0.00           H  
HETATM   62  H32 UNL     1      -7.296  -1.111  -0.764  1.00  0.00           H  
HETATM   63  H33 UNL     1      -6.910   1.532  -0.423  1.00  0.00           H  
HETATM   64  H34 UNL     1      -5.187   0.945  -1.234  1.00  0.00           H  
HETATM   65  H35 UNL     1      -6.038  -0.075  -2.391  1.00  0.00           H  
HETATM   66  H36 UNL     1      -3.770  -0.784  -2.276  1.00  0.00           H  
HETATM   67  H37 UNL     1      -4.929  -2.028  -1.809  1.00  0.00           H  
HETATM   68  H38 UNL     1      -3.382  -3.082   1.003  1.00  0.00           H  
HETATM   69  H39 UNL     1      -2.819  -3.171  -0.771  1.00  0.00           H  
HETATM   70  H40 UNL     1      -4.520  -3.223  -0.329  1.00  0.00           H  
HETATM   71  H41 UNL     1      -2.188  -0.311  -1.344  1.00  0.00           H  
HETATM   72  H42 UNL     1      -1.011  -2.237  -1.096  1.00  0.00           H  
HETATM   73  H43 UNL     1      -1.475  -2.524   0.602  1.00  0.00           H  
HETATM   74  H44 UNL     1       0.133  -1.230   1.506  1.00  0.00           H  
HETATM   75  H45 UNL     1       0.911  -1.793   0.019  1.00  0.00           H  
HETATM   76  H46 UNL     1       0.203   0.620  -2.122  1.00  0.00           H  
HETATM   77  H47 UNL     1       1.307  -0.702  -1.785  1.00  0.00           H  
HETATM   78  H48 UNL     1       1.783   1.058  -1.491  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   10   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7    8    9
CONECT    7   41   42   43
CONECT    8   44   45   46
CONECT    9   47
CONECT   10   11   29   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   29   53
CONECT   14   15   26   54
CONECT   15   16   17   55
CONECT   16   56
CONECT   17   18   57   58
CONECT   18   19   24   59
CONECT   19   20   60   61
CONECT   20   21   22   62
CONECT   21   63
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   25   26
CONECT   25   68   69   70
CONECT   26   27   71
CONECT   27   28   72   73
CONECT   28   29   74   75
CONECT   29   30
CONECT   30   76   77   78
END

HMDB0060138
     RDKit          3D
5beta-Cholestane-3alpha,7alpha,27-triol
 78 81  0  0  0  0  0  0  0  0999 V2000
    2.9393    0.9099    2.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    0.2523    1.5042 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183   -0.0811    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569    1.0446    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4411    0.7483   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5293   -0.1832   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5014   -0.2065   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1238   -1.6172   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922    0.2561    0.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    0.8945    1.0624 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1429    2.3252    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    2.4573    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    1.1857   -0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9438    0.4448    0.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0477    1.3266    1.0681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3184    2.3694    0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    0.5816    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397   -0.8037    1.0432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9089   -1.1209    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5289   -0.4170   -0.3062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2570    0.7164    0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645   -0.0773   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652   -1.0907   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6778   -1.2407   -0.1616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5196   -2.7725   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.6826   -0.2828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1955   -1.7175   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -1.1346    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    0.2539   -0.0443 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0070    0.2939   -1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    0.2897    3.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    1.9543    2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    0.9731    3.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -0.7840    1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153   -0.7802    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853   -0.6496   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245    1.8588   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    1.5996    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316    0.2648   -1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410    1.6979   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1385    0.6966   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0933   -1.1309   -1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916   -0.1766   -2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2173   -1.8293    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547   -1.9040   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276   -2.2591   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7800    0.3732    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    0.8093    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    2.6446   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    2.9883    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358    2.6071    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    3.3479   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301    1.4116   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -0.0127    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360    1.8897    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033    2.1303   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1405    1.1810    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    0.6356    2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464   -1.4851    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4278   -0.9237    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740   -2.2169    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2960   -1.1112   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9099    1.5319   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867    0.9450   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0381   -0.0751   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697   -0.7837   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -2.0281   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -3.0818    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189   -3.1710   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197   -3.2227   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -0.3109   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -2.2374   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -2.5240    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -1.2303    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -1.7935    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027    0.6204   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065   -0.7021   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    1.0582   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 10  1  0
 29 13  1  0
 26 14  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  1
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  6
 14 54  1  1
 15 55  1  1
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  1
 19 60  1  0
 19 61  1  0
 20 62  1  6
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  6
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5b-Cholestane-3a,7a,27-triol	Generator
5Β-cholestane-3α,7α,27-triol	Generator

Chemical Formula

C₂₇H₄₈O₃

Average Molecular Weight

420.6682

Monoisotopic Molecular Weight

420.360345402

IUPAC Name

(1R,2R,5S,7R,9S,10S,11R,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol

Traditional Name

(1R,2R,5S,7R,9S,10S,11R,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol

CAS Registry Number

Not Available

SMILES

C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C

InChI Identifier

InChI=1S/C27H48O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h17-24,28-30H,6-16H2,1-5H3/t17-,18-,19+,20-,21-,22-,23+,24-,26-,27-/m1/s1

InChI Key

UROPIWALBBMYRP-GWEYAUKASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol
Cholesterol-skeleton
25-hydroxysteroid
3-hydroxysteroid
7-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
7-alpha-hydroxysteroid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060138)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	4.83	ALOGPS
logP	4.74	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-0.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.2 m³·mol⁻¹	ChemAxon
Polarizability	51.6 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	199.315	31661259
DarkChem	[M-H]-	191.748	31661259
DeepCCS	[M-2H]-	234.352	30932474
DeepCCS	[M+Na]+	208.541	30932474
AllCCS	[M+H]+	209.2	32859911
AllCCS	[M+H-H2O]+	207.3	32859911
AllCCS	[M+NH4]+	211.0	32859911
AllCCS	[M+Na]+	211.5	32859911
AllCCS	[M-H]-	204.8	32859911
AllCCS	[M+Na-2H]-	207.0	32859911
AllCCS	[M+HCOO]-	209.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5beta-Cholestane-3alpha,7alpha,27-triol	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C	2632.0	Standard polar	33892256
5beta-Cholestane-3alpha,7alpha,27-triol	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C	3396.3	Standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,27-triol	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C	3547.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5beta-Cholestane-3alpha,7alpha,27-triol,1TMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]21C	3480.2	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,27-triol,1TMS,isomer #2	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O[Si](C)(C)C)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]21C	3335.1	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,27-triol,1TMS,isomer #3	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@H]4C[C@@H](O[Si](C)(C)C)CC[C@@]4(C)[C@@H]3CC[C@@]21C	3412.9	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,27-triol,2TMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@@H]2[C@H]3[C@@H](O[Si](C)(C)C)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]21C	3423.9	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,27-triol,2TMS,isomer #2	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@H]4C[C@@H](O[Si](C)(C)C)CC[C@@]4(C)[C@@H]3CC[C@@]21C	3520.4	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,27-triol,2TMS,isomer #3	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O[Si](C)(C)C)C[C@H]4C[C@@H](O[Si](C)(C)C)CC[C@@]4(C)[C@@H]3CC[C@@]21C	3277.7	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,27-triol,3TMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@@H]2[C@H]3[C@@H](O[Si](C)(C)C)C[C@H]4C[C@@H](O[Si](C)(C)C)CC[C@@]4(C)[C@@H]3CC[C@@]21C	3413.5	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,27-triol,1TBDMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]21C	3732.6	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,27-triol,1TBDMS,isomer #2	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]21C	3568.9	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,27-triol,1TBDMS,isomer #3	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]4(C)[C@@H]3CC[C@@]21C	3637.0	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,27-triol,2TBDMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]2[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]21C	3872.4	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,27-triol,2TBDMS,isomer #2	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]4(C)[C@@H]3CC[C@@]21C	4000.6	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,27-triol,2TBDMS,isomer #3	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]4(C)[C@@H]3CC[C@@]21C	3733.5	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,27-triol,3TBDMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]2[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]4(C)[C@@H]3CC[C@@]21C	4113.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,27-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2239400000-941c1c87e273b8d684d8	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,27-triol GC-MS (3 TMS) - 70eV, Positive	splash10-00di-2210149000-838e74bb6e40f6dd537f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,27-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,27-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,27-triol 10V, Positive-QTOF	splash10-0f79-0009800000-8e6af25885075384fe01	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,27-triol 20V, Positive-QTOF	splash10-0f79-1009300000-f037f665c4735a16595b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,27-triol 40V, Positive-QTOF	splash10-062l-1129000000-b2bbcb6a47a3898c36cc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,27-triol 10V, Negative-QTOF	splash10-014i-0001900000-39046a5964336caefa31	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,27-triol 20V, Negative-QTOF	splash10-0uxr-0002900000-c52dda6051491fb52079	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,27-triol 40V, Negative-QTOF	splash10-0fe0-1009200000-6d261b88b2ce3844e560	2017-10-06	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769843

PDB ID

Not Available

ChEBI ID

Not Available

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

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Dietschy JM, Turley SD: Thematic review series: brain Lipids. Cholesterol metabolism in the central nervous system during early development and in the mature animal. J Lipid Res. 2004 Aug;45(8):1375-97. [PubMed:15254070 ]
O'Byrne SM, Blaner WS: Retinol and retinyl esters: biochemistry and physiology. J Lipid Res. 2013 Jul;54(7):1731-43. doi: 10.1194/jlr.R037648. Epub 2013 Apr 26. [PubMed:23625372 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for 5beta-Cholestane-3alpha,7alpha,27-triol (HMDB0060138)

MOL for HMDB0060138 (5beta-Cholestane-3alpha,7alpha,27-triol)

3D MOL for HMDB0060138 (5beta-Cholestane-3alpha,7alpha,27-triol)

3D SDF for HMDB0060138 (5beta-Cholestane-3alpha,7alpha,27-triol)

3D-SDF for HMDB0060138 (5beta-Cholestane-3alpha,7alpha,27-triol)

PDB for HMDB0060138 (5beta-Cholestane-3alpha,7alpha,27-triol)

3D PDB for HMDB0060138 (5beta-Cholestane-3alpha,7alpha,27-triol)

SMILES for HMDB0060138 (5beta-Cholestane-3alpha,7alpha,27-triol)

INCHI for HMDB0060138 (5beta-Cholestane-3alpha,7alpha,27-triol)

Structure for HMDB0060138 (5beta-Cholestane-3alpha,7alpha,27-triol)

3D Structure for HMDB0060138 (5beta-Cholestane-3alpha,7alpha,27-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra