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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:07 UTC

HMDB ID

HMDB0000969

Secondary Accession Numbers

HMDB00969

Metabolite Identification

Common Name

1,25-Dihydroxyvitamin D3-26,23-lactone

Description

1,25-Dihydroxyvitamin D3-26,23-lactone (1,25(OH)2D3-26,23-lactone) is a vitamin D3 metabolite. The formation of 1,25(OH)2D3-26,23-lactone occurs in normocalcemic states and in situations in which 1,25(OH)2D3 has been administered. (PMID: 6324253 ). 1,25-dihydroxyvitamin D3 and (23S)-1,23,25-trihydroxyvitamin D3 are efficient precursors to 1,25(OH)2D3-26,23-lactone. 1,25(OH)2D3-26,23-lactone has an inhibitory action of bone resorption and the lactone ring plays a major part in its expression. (PMID: 6548386 , 1666030 ).

Structure

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


  Mrv0541 02231218512D          

 34 37  0  0  1  0            999 V2000
   18.2871   -3.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8136   -1.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5196   -1.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8123  -10.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703  -10.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703   -5.8139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4509   -5.5626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6703   -6.6390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9324   -6.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4509   -6.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9558   -5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7072   -4.7784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9558   -7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703   -4.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414   -5.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414   -6.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5145   -4.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1562   -4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7709   -3.8240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9558   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5559   -3.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5574   -2.7454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2414   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7732   -2.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414   -9.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3824   -2.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5268   -9.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9558   -9.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5268  -10.3515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9558  -10.3515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2414  -10.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703   -9.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1029   -5.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7402   -7.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
 22  2  1  6  0  0  0
  3 24  2  0  0  0  0
 29  4  1  6  0  0  0
 30  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  8 34  1  6  0  0  0
  9 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 15 16  1  0  0  0  0
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 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0000969
     RDKit          3D
1,25-Dihydroxyvitamin D3-26,23-lactone
 72 75  0  0  0  0  0  0  0  0999 V2000
   -3.5288    1.6114    2.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5132    1.4269    1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    0.0660    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970   -0.6880    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4579   -1.0613    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -2.4297   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0363   -1.3254   -2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -0.6272    0.2022 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1175    0.7590   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    0.6851   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -0.6678   -0.8601 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0622   -1.0735   -1.6617 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5668   -2.4478   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -0.1500   -1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201    0.4355   -0.9198 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5133    1.3084    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439    1.6542    0.8628 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5319    2.7196    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6338    1.9960    2.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5580    0.3588    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6170    0.0906    1.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844   -0.4650   -0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6160    1.9630    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3627    2.5387    0.9993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5986    3.1334   -0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    0.8196    2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690    2.6344    2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -1.7206    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    0.7940    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -2.8637    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -2.3652   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -4.2006    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1742   -3.5283   -1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -2.8485    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -1.1927   -3.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -0.4810   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540   -2.3044   -2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -0.7809    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936    1.4279    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    1.0882   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    1.5381   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    0.6698   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6214   -1.3048   -2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -2.7514   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705   -3.2063   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986   -2.4571   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    0.7211   -2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -0.6576   -2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    1.0919   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    0.9247    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2397    2.2767   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058    3.3249   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2758    1.4989    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4302    0.4436    3.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6253    3.2784    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278    2.5661   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  7  1  0
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 32 72  1  0
M  END


  Mrv0541 02231218512D          

 34 37  0  0  1  0            999 V2000
   18.2871   -3.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8136   -1.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5196   -1.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8123  -10.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703  -10.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703   -5.8139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4509   -5.5626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6703   -6.6390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9324   -6.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4509   -6.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9558   -5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7072   -4.7784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.1029   -5.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000969

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)C[C@H]1C[C@@](C)(O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-24,28-29,31H,2,5-6,9-15H2,1,3-4H3/b18-7+,19-8-/t16-,20-,21+,22-,23+,24+,26-,27-/m1/s1

> <INCHI_KEY>
WMYIVSWWSRCZFA-RWVJFQLJSA-N

> <FORMULA>
C27H40O5

> <MOLECULAR_WEIGHT>
444.6035

> <EXACT_MASS>
444.28757439

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.11431179848667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-{2-[(1Z,3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.981253377333335

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.397718308932088

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.496968646145163

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148134

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
126.15239999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,25-lactone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000969
     RDKit          3D
1,25-Dihydroxyvitamin D3-26,23-lactone
 72 75  0  0  0  0  0  0  0  0999 V2000
   -3.5288    1.6114    2.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5132    1.4269    1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    0.0660    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970   -0.6880    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -0.2072    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -1.0613    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -2.4297   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -3.3782   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -2.8318   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -1.4612   -0.8718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0363   -1.3254   -2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -0.6272    0.2022 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1175    0.7590   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    0.6851   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -0.6678   -0.8601 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0622   -1.0735   -1.6617 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5668   -2.4478   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -0.1500   -1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201    0.4355   -0.9198 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5133    1.3084    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439    1.6542    0.8628 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5319    2.7196    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6338    1.9960    2.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5580    0.3588    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6170    0.0906    1.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844   -0.4650   -0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2345   -0.3948    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1744    0.7937    1.2097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3771    1.2288    2.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6160    1.9630    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3627    2.5387    0.9993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5986    3.1334   -0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    0.8196    2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690    2.6344    2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -1.7206    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    0.7940    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -2.8637    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -2.3652   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -4.2006    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253   -3.9173   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -3.5283   -1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -2.8485    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -1.1927   -3.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -0.4810   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540   -2.3044   -2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -0.7809    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936    1.4279    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    1.0882   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    1.5381   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    0.6698   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266   -0.5463    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214   -1.3048   -2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -2.7514   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705   -3.2063   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986   -2.4571   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    0.7211   -2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -0.6576   -2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    1.0919   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    0.9247    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    2.2964   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397    2.2767   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058    3.3249   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0751    3.4534    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758    1.4989    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4027   -1.0057    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4226   -1.0529    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1507    0.4860    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4302    0.4436    3.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627    1.5485   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3641    2.7423    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6253    3.2784    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278    2.5661   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  1
 21 24  1  0
 24 25  2  0
 24 26  1  0
  3 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31  2  1  0
 12  6  1  0
 26 19  1  0
 15 10  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  1
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  1
 16 52  1  6
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  6
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  6
 29 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  1
 32 72  1  0
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                                  
HETATM    1  O   UNK     0      34.136  -5.891   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      36.985  -3.661   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      34.570  -3.181   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      25.783 -20.093   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.118 -20.093   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      31.118 -10.853   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.575 -10.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.118 -12.393   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.474 -11.623   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.575 -12.862   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.784 -10.083   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.053  -8.920   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.784 -13.163   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.118  -9.313   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.451 -10.853   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.451 -12.393   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.560  -8.602   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.025  -7.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.039  -7.138   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.784 -14.703   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.504  -6.665   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.507  -5.125   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.451 -15.473   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.043  -4.646   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.451 -17.013   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.047  -5.128   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.117 -17.783   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.784 -17.783   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.117 -19.323   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.784 -19.323   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.451 -20.093   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.118 -17.013   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      33.792 -10.192   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      31.248 -13.618   0.000  0.00  0.00           H+0
CONECT    1   19   24                                                       
CONECT    2   22                                                            
CONECT    3   24                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6    7    8   11   14                                             
CONECT    7    6    9   12   33                                             
CONECT    8    6   10   13   34                                             
CONECT    9    7   10                                                       
CONECT   10    8    9                                                       
CONECT   11    6   15                                                       
CONECT   12    7   17   18                                                  
CONECT   13    8   16   20                                                  
CONECT   14    6                                                            
CONECT   15   11   16                                                       
CONECT   16   13   15                                                       
CONECT   17   12   19                                                       
CONECT   18   12                                                            
CONECT   19    1   17   21                                                  
CONECT   20   13   23                                                       
CONECT   21   19   22                                                       
CONECT   22    2   21   24   26                                             
CONECT   23   20   25                                                       
CONECT   24    1    3   22                                                  
CONECT   25   23   27   28                                                  
CONECT   26   22                                                            
CONECT   27   25   29                                                       
CONECT   28   25   30   32                                                  
CONECT   29    4   27   31                                                  
CONECT   30    5   28   31                                                  
CONECT   31   29   30                                                       
CONECT   32   28                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0000969
HETATM    1  C1  UNL     1      -3.529   1.611   2.405  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.513   1.427   1.546  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.812   0.066   1.147  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.797  -0.688   0.741  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.426  -0.207   0.668  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.458  -1.061   0.292  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.852  -2.430  -0.018  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.764  -3.378  -0.281  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.642  -2.832  -0.362  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.663  -1.461  -0.872  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.036  -1.325  -2.202  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.086  -0.627   0.202  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.118   0.759  -0.336  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.321   0.685  -1.251  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.919  -0.668  -0.860  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.062  -1.073  -1.662  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.567  -2.448  -1.219  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.174  -0.150  -1.934  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.020   0.435  -0.920  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.513   1.308   0.151  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.844   1.654   0.863  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.532   2.720   0.059  1.00  0.00           C  
HETATM   23  O1  UNL     1       5.634   1.996   2.175  1.00  0.00           O  
HETATM   24  C23 UNL     1       6.558   0.359   0.692  1.00  0.00           C  
HETATM   25  O2  UNL     1       7.617   0.091   1.315  1.00  0.00           O  
HETATM   26  O3  UNL     1       5.884  -0.465  -0.233  1.00  0.00           O  
HETATM   27  C24 UNL     1      -6.235  -0.395   1.177  1.00  0.00           C  
HETATM   28  C25 UNL     1      -7.174   0.794   1.210  1.00  0.00           C  
HETATM   29  O4  UNL     1      -7.377   1.229   2.518  1.00  0.00           O  
HETATM   30  C26 UNL     1      -6.616   1.963   0.429  1.00  0.00           C  
HETATM   31  C27 UNL     1      -5.363   2.539   0.999  1.00  0.00           C  
HETATM   32  O5  UNL     1      -4.599   3.133  -0.022  1.00  0.00           O  
HETATM   33  H1  UNL     1      -2.962   0.820   2.810  1.00  0.00           H  
HETATM   34  H2  UNL     1      -3.269   2.634   2.724  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.052  -1.721   0.453  1.00  0.00           H  
HETATM   36  H4  UNL     1      -2.103   0.794   0.835  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.461  -2.864   0.837  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.613  -2.365  -0.854  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.735  -4.201   0.469  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.025  -3.917  -1.243  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.174  -3.528  -1.050  1.00  0.00           H  
HETATM   42  H10 UNL     1       1.062  -2.848   0.683  1.00  0.00           H  
HETATM   43  H11 UNL     1       0.650  -1.193  -3.058  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.755  -0.481  -2.226  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.554  -2.304  -2.393  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.502  -0.781   1.138  1.00  0.00           H  
HETATM   47  H15 UNL     1       0.294   1.428   0.535  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.793   1.088  -0.840  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.947   1.538  -1.041  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.926   0.670  -2.286  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.227  -0.546   0.227  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.621  -1.305  -2.708  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.222  -2.751  -0.235  1.00  0.00           H  
HETATM   54  H22 UNL     1       3.270  -3.206  -1.956  1.00  0.00           H  
HETATM   55  H23 UNL     1       4.699  -2.457  -1.281  1.00  0.00           H  
HETATM   56  H24 UNL     1       3.804   0.721  -2.585  1.00  0.00           H  
HETATM   57  H25 UNL     1       4.879  -0.658  -2.685  1.00  0.00           H  
HETATM   58  H26 UNL     1       5.783   1.092  -1.491  1.00  0.00           H  
HETATM   59  H27 UNL     1       3.799   0.925   0.863  1.00  0.00           H  
HETATM   60  H28 UNL     1       4.121   2.296  -0.225  1.00  0.00           H  
HETATM   61  H29 UNL     1       7.240   2.277  -0.670  1.00  0.00           H  
HETATM   62  H30 UNL     1       5.806   3.325  -0.550  1.00  0.00           H  
HETATM   63  H31 UNL     1       7.075   3.453   0.687  1.00  0.00           H  
HETATM   64  H32 UNL     1       6.276   1.499   2.757  1.00  0.00           H  
HETATM   65  H33 UNL     1      -6.403  -1.006   2.079  1.00  0.00           H  
HETATM   66  H34 UNL     1      -6.423  -1.053   0.294  1.00  0.00           H  
HETATM   67  H35 UNL     1      -8.151   0.486   0.793  1.00  0.00           H  
HETATM   68  H36 UNL     1      -7.430   0.444   3.145  1.00  0.00           H  
HETATM   69  H37 UNL     1      -6.363   1.549  -0.591  1.00  0.00           H  
HETATM   70  H38 UNL     1      -7.364   2.742   0.245  1.00  0.00           H  
HETATM   71  H39 UNL     1      -5.625   3.278   1.769  1.00  0.00           H  
HETATM   72  H40 UNL     1      -4.728   2.566  -0.846  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3   31
CONECT    3    4    4   27
CONECT    4    5   35
CONECT    5    6    6   36
CONECT    6    7   12
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   12   15
CONECT   11   43   44   45
CONECT   12   13   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51
CONECT   16   17   18   52
CONECT   17   53   54   55
CONECT   18   19   56   57
CONECT   19   20   26   58
CONECT   20   21   59   60
CONECT   21   22   23   24
CONECT   22   61   62   63
CONECT   23   64
CONECT   24   25   25   26
CONECT   27   28   65   66
CONECT   28   29   30   67
CONECT   29   68
CONECT   30   31   69   70
CONECT   31   32   71
CONECT   32   72
END

HMDB0000969
     RDKit          3D
1,25-Dihydroxyvitamin D3-26,23-lactone
 72 75  0  0  0  0  0  0  0  0999 V2000
   -3.5288    1.6114    2.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5132    1.4269    1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    0.0660    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970   -0.6880    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -0.2072    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -1.0613    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -2.4297   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -3.3782   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -2.8318   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -1.4612   -0.8718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0363   -1.3254   -2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -0.6272    0.2022 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1175    0.7590   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    0.6851   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -0.6678   -0.8601 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0622   -1.0735   -1.6617 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5668   -2.4478   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -0.1500   -1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201    0.4355   -0.9198 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5133    1.3084    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439    1.6542    0.8628 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5319    2.7196    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6338    1.9960    2.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5580    0.3588    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6170    0.0906    1.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844   -0.4650   -0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2345   -0.3948    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1744    0.7937    1.2097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3771    1.2288    2.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6160    1.9630    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3627    2.5387    0.9993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5986    3.1334   -0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    0.8196    2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690    2.6344    2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -1.7206    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    0.7940    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -2.8637    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -2.3652   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -4.2006    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253   -3.9173   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -3.5283   -1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -2.8485    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -1.1927   -3.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -0.4810   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540   -2.3044   -2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -0.7809    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936    1.4279    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    1.0882   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    1.5381   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    0.6698   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266   -0.5463    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214   -1.3048   -2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -2.7514   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705   -3.2063   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986   -2.4571   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    0.7211   -2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -0.6576   -2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    1.0919   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    0.9247    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    2.2964   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397    2.2767   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058    3.3249   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0751    3.4534    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758    1.4989    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4027   -1.0057    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4226   -1.0529    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1507    0.4860    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4302    0.4436    3.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627    1.5485   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3641    2.7423    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6253    3.2784    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278    2.5661   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  1
 21 24  1  0
 24 25  2  0
 24 26  1  0
  3 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31  2  1  0
 12  6  1  0
 26 19  1  0
 15 10  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  1
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  1
 16 52  1  6
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  6
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  6
 29 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  1
 32 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,25-Dihydroxycholecalciferol-26-23-lactone	HMDB
1,25-Lactone	HMDB
1alpha,25-Dihydroxyvitamin D3-26,23-lactone	HMDB
23S,25R)-1a,25-Dihydroxyvitamin D3 26,23-lactone	HMDB
Calcitriol lactone	HMDB
Calcitriol-26,23-lactone	HMDB
1 alpha,25-Dihydroxyvitamin D3-26,23-lactone	HMDB
23(S),25(R)-1,25(OH)2D3-26,23-Lactone	HMDB
(23S,25R)-1a,25-Dihydroxyvitamin D3 26,23-lactone / (23S,25R)-1a,25-dihydroxycholecalciferol 26,23-lactone	HMDB
(23S,25R)-1Α,25-dihydroxyvitamin D3 26,23-lactone / (23S,25R)-1α,25-dihydroxycholecalciferol 26,23-lactone	HMDB
1,25-Dihydroxyvitamin D3-26,23-lactone	MeSH

Chemical Formula

C₂₇H₄₀O₅

Average Molecular Weight

444.6035

Monoisotopic Molecular Weight

444.28757439

IUPAC Name

(3R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-{2-[(1Z,3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one

Traditional Name

1,25-lactone

CAS Registry Number

81203-50-1

SMILES

[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)C[C@H]1C[C@@](C)(O)C(=O)O1

InChI Identifier

InChI=1S/C27H40O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-24,28-29,31H,2,5-6,9-15H2,1,3-4H3/b18-7+,19-8-/t16-,20-,21+,22-,23+,24+,26-,27-/m1/s1

InChI Key

WMYIVSWWSRCZFA-RWVJFQLJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Vitamin D and derivatives

Direct Parent

Vitamin D and derivatives

Alternative Parents

Substituents

Triterpenoid
Steroid lactone
Gamma butyrolactone
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Vitamin D3 and derivatives (LMST03020123 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0000969)
Membrane (HMDB: HMDB0000969)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	3.65	ALOGPS
logP	2.98	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.5	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.15 m³·mol⁻¹	ChemAxon
Polarizability	51.11 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]+	208.243	31661259
DarkChem	[M-H]-	199.807	31661259
AllCCS	[M+H]+	212.772	32859911
AllCCS	[M-H]-	211.458	32859911
DeepCCS	[M-2H]-	244.454	30932474
DeepCCS	[M+Na]+	218.96	30932474
AllCCS	[M+H]+	212.8	32859911
AllCCS	[M+H-H2O]+	210.7	32859911
AllCCS	[M+NH4]+	214.7	32859911
AllCCS	[M+Na]+	215.2	32859911
AllCCS	[M-H]-	211.5	32859911
AllCCS	[M+Na-2H]-	213.4	32859911
AllCCS	[M+HCOO]-	215.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,25-Dihydroxyvitamin D3-26,23-lactone	[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)C[C@H]1C[C@@](C)(O)C(=O)O1	4297.5	Standard polar	33892256
1,25-Dihydroxyvitamin D3-26,23-lactone	[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)C[C@H]1C[C@@](C)(O)C(=O)O1	3553.2	Standard non polar	33892256
1,25-Dihydroxyvitamin D3-26,23-lactone	[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)C[C@H]1C[C@@](C)(O)C(=O)O1	3990.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,25-Dihydroxyvitamin D3-26,23-lactone,1TMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O)C(=O)O2)C[C@@H](O[Si](C)(C)C)C[C@@H]1O	3485.0	Semi standard non polar	33892256
1,25-Dihydroxyvitamin D3-26,23-lactone,1TMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O)C(=O)O2)C[C@@H](O)C[C@@H]1O[Si](C)(C)C	3481.1	Semi standard non polar	33892256
1,25-Dihydroxyvitamin D3-26,23-lactone,1TMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O[Si](C)(C)C)C(=O)O2)C[C@@H](O)C[C@@H]1O	3662.7	Semi standard non polar	33892256
1,25-Dihydroxyvitamin D3-26,23-lactone,2TMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O[Si](C)(C)C)C(=O)O2)C[C@@H](O[Si](C)(C)C)C[C@@H]1O	3560.3	Semi standard non polar	33892256
1,25-Dihydroxyvitamin D3-26,23-lactone,2TMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O)C(=O)O2)C[C@@H](O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3425.1	Semi standard non polar	33892256
1,25-Dihydroxyvitamin D3-26,23-lactone,2TMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O[Si](C)(C)C)C(=O)O2)C[C@@H](O)C[C@@H]1O[Si](C)(C)C	3545.4	Semi standard non polar	33892256
1,25-Dihydroxyvitamin D3-26,23-lactone,3TMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O[Si](C)(C)C)C(=O)O2)C[C@@H](O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3497.7	Semi standard non polar	33892256
1,25-Dihydroxyvitamin D3-26,23-lactone,1TBDMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O)C(=O)O2)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O	3693.2	Semi standard non polar	33892256
1,25-Dihydroxyvitamin D3-26,23-lactone,1TBDMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O)C(=O)O2)C[C@@H](O)C[C@@H]1O[Si](C)(C)C(C)(C)C	3676.5	Semi standard non polar	33892256
1,25-Dihydroxyvitamin D3-26,23-lactone,1TBDMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O[Si](C)(C)C(C)(C)C)C(=O)O2)C[C@@H](O)C[C@@H]1O	3891.3	Semi standard non polar	33892256
1,25-Dihydroxyvitamin D3-26,23-lactone,2TBDMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O[Si](C)(C)C(C)(C)C)C(=O)O2)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O	3993.5	Semi standard non polar	33892256
1,25-Dihydroxyvitamin D3-26,23-lactone,2TBDMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O)C(=O)O2)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	3837.5	Semi standard non polar	33892256
1,25-Dihydroxyvitamin D3-26,23-lactone,2TBDMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O[Si](C)(C)C(C)(C)C)C(=O)O2)C[C@@H](O)C[C@@H]1O[Si](C)(C)C(C)(C)C	3960.3	Semi standard non polar	33892256
1,25-Dihydroxyvitamin D3-26,23-lactone,3TBDMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O[Si](C)(C)C(C)(C)C)C(=O)O2)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	4114.6	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 - 1,25-Dihydroxyvitamin D3-26,23-lactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0019700000-9c2172548b380d6ca91b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone GC-MS (3 TMS) - 70eV, Positive	splash10-0002-2100339000-93c90be155ad49453695	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-06	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 - 1,25-Dihydroxyvitamin D3-26,23-lactone 10V, Positive-QTOF	splash10-056r-0006900000-d3d166deef0933737d1d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone 20V, Positive-QTOF	splash10-0a6r-0628900000-cbd4e6e8feb6169622ed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone 40V, Positive-QTOF	splash10-0bti-0119000000-9899d22fda1efc4d97c0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone 10V, Negative-QTOF	splash10-0006-0001900000-96cd3075ec26335927e7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone 20V, Negative-QTOF	splash10-004l-0002900000-127a4e586ef2392f5f68	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone 40V, Negative-QTOF	splash10-0a4i-1009000000-672ca7ea50dcc3be37c4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone 10V, Negative-QTOF	splash10-0006-0002900000-7a06f6703a3a6864820d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone 20V, Negative-QTOF	splash10-052f-7307900000-81146dd68ea008130635	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone 40V, Negative-QTOF	splash10-0006-2603900000-3a75708441b966325516	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone 10V, Positive-QTOF	splash10-002b-0352900000-cf21aba2c7b98f507e68	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone 20V, Positive-QTOF	splash10-00kb-0192200000-1be4400d7526fef77dfe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,25-Dihydroxyvitamin D3-26,23-lactone 40V, Positive-QTOF	splash10-03dr-0952000000-208186dd5e2d9a9323bf	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB022344

KNApSAcK ID

Not Available

Chemspider ID

4942850

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6438368

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

Baggiolini, Enrico G.; Uskokovic, Milan R.; Wovkulich, Peter M. Process for the preparation of 1a,23,25-trihydroxycholecalciferol-26-oic acid 23,26-lactone. U.S. (1986), 10 pp. Cont.-in-part of U.S. Ser. No. 461,835, abandoned. CODEN: USXXAM US 4632784 A 19861230 CAN 107:59328 AN 1987:459328

Material Safety Data Sheet (MSDS)

Not Available

General References

Kumar R: Metabolism of 1,25-dihydroxyvitamin D3. Physiol Rev. 1984 Apr;64(2):478-504. [PubMed:6324253 ]
Horst RL, Wovkulich PM, Baggiolini EG, Uskokovic MR, Engstrom GW, Napoli JL: (23S)-1,23,25-Trihydroxyvitamin D3: its biologic activity and role in 1 alpha,25-dihydroxyvitamin D3 26,23-lactone biosynthesis. Biochemistry. 1984 Aug 14;23(17):3973-9. [PubMed:6548386 ]
Kumegawa M, Ishizuka S, Sumitani K, Hiura K, Kawata T, Okawa M, Hakeda Y: Effects of 1 alpha, 25-dihydroxyvitamin D3-26,23-lactone and its intermediate metabolites on bone metabolism in vivo and in vitro. Contrib Nephrol. 1991;91:109-15. [PubMed:1666030 ]

Showing metabocard for 1,25-Dihydroxyvitamin D3-26,23-lactone (HMDB0000969)

MOL for HMDB0000969 (1,25-Dihydroxyvitamin D3-26,23-lactone)

3D MOL for HMDB0000969 (1,25-Dihydroxyvitamin D3-26,23-lactone)

3D SDF for HMDB0000969 (1,25-Dihydroxyvitamin D3-26,23-lactone)

3D-SDF for HMDB0000969 (1,25-Dihydroxyvitamin D3-26,23-lactone)

PDB for HMDB0000969 (1,25-Dihydroxyvitamin D3-26,23-lactone)

3D PDB for HMDB0000969 (1,25-Dihydroxyvitamin D3-26,23-lactone)

SMILES for HMDB0000969 (1,25-Dihydroxyvitamin D3-26,23-lactone)

INCHI for HMDB0000969 (1,25-Dihydroxyvitamin D3-26,23-lactone)

Structure for HMDB0000969 (1,25-Dihydroxyvitamin D3-26,23-lactone)

3D Structure for HMDB0000969 (1,25-Dihydroxyvitamin D3-26,23-lactone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra