You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:57:14 UTC

Update Date

2022-03-07 03:17:39 UTC

HMDB ID

HMDB0060134

Secondary Accession Numbers

HMDB60134

Metabolite Identification

Common Name

23S,25,26-Trihydroxyvitamin D3

Description

23S,25,26-Trihydroxyvitamin D3 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. 23S,25,26-Trihydroxyvitamin D3 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          

 31 33  0  0  0  0            999 V2000
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -2.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230   -3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4780   -2.7246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7751   -4.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -2.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 18  1  2  0  0  0  0
 18  7  1  0  0  0  0
 19  2  1  1  0  0  0
 19 14  1  0  0  0  0
 20  6  1  0  0  0  0
 20  8  2  0  0  0  0
 21  9  2  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 10  1  0  0  0  0
 22 15  1  0  0  0  0
 23 14  1  0  0  0  0
 23 16  1  0  0  0  0
 24 11  1  0  0  0  0
 24 19  1  1  0  0  0
 25 12  1  1  0  0  0
 25 20  1  0  0  0  0
 26  3  1  1  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27  4  1  1  0  0  0
 27 13  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 17  1  0  0  0  0
 22 29  1  1  0  0  0
 23 30  1  1  0  0  0
 26 31  1  1  0  0  0
M  END

HMDB0060134
     RDKit          3D
23S,25,26-Trihydroxyvitamin D3
 75 77  0  0  0  0  0  0  0  0999 V2000
   -7.1198   -0.4789   -2.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0337    0.1058   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2154    0.8358   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8209    1.3320    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2198    0.1563    1.5492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3532    0.2613    2.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7604    0.0660    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758    0.0364   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170   -0.0544   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -0.1245   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866   -0.2160   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893   -0.2456   -2.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -0.2485   -2.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -0.8824   -2.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -0.0523   -0.8468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4843    1.4081   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -0.2788   -0.0676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7902    0.7776    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617    0.5295    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -0.3829    0.2697 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6641   -0.3783    0.1218 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0500   -1.4039   -0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -0.7828    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -0.8221    1.4515 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1890   -1.2212    2.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    0.4825    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    0.3471    1.2463 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5156    1.7520    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292   -0.1145    2.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4786   -0.5083    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -0.0502   -1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0345   -0.4387   -2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905   -1.0142   -2.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0610    0.1012   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5149    1.6791   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6898    1.7592    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0730    2.1428    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6853   -0.8064    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4947   -0.0961    3.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117    1.0049    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618   -0.8280    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297   -0.0757   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298   -0.0978    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    0.6464   -2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -1.1159   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -0.8010   -3.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    0.7958   -3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -0.8401   -2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -1.9229   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    1.4280   -2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483    1.9431   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    1.9739   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879   -1.2626    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532    0.6467    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100    1.8024    0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    1.4400    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    0.0033    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -1.4196    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    0.6537   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -2.1384   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371   -0.9970   -1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -2.0646   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -1.8207    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -0.1749    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340   -1.5829    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902   -0.3846    3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    0.9120    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542    1.2404    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436    2.1144    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    2.3986    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939    1.7044    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549   -0.7506    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863   -0.4833    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1805   -1.5562    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397   -0.7480   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  1
 27 30  1  0
 30 31  1  0
  8  2  1  0
 17 11  1  0
 20 15  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  6
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  1
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  1
 21 59  1  6
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  6
 25 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
M  END


  Mrv0541 05091313572D          

 31 33  0  0  0  0            999 V2000
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -2.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230   -3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4780   -2.7246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7751   -4.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -2.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 18  1  2  0  0  0  0
 18  7  1  0  0  0  0
 19  2  1  1  0  0  0
 19 14  1  0  0  0  0
 20  6  1  0  0  0  0
 20  8  2  0  0  0  0
 21  9  2  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 10  1  0  0  0  0
 22 15  1  0  0  0  0
 23 14  1  0  0  0  0
 23 16  1  0  0  0  0
 24 11  1  0  0  0  0
 24 19  1  1  0  0  0
 25 12  1  1  0  0  0
 25 20  1  0  0  0  0
 26  3  1  1  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27  4  1  1  0  0  0
 27 13  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 17  1  0  0  0  0
 22 29  1  1  0  0  0
 23 30  1  1  0  0  0
 26 31  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060134

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](C[C@H](O)C[C@@](C)(O)CO)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3/b20-8+,21-9+/t19-,22+,23+,24-,25+,26-,27-/m1/s1

> <INCHI_KEY>
GDIBDBUYVICGLY-SAJDXCSNSA-N

> <FORMULA>
C27H44O4

> <MOLECULAR_WEIGHT>
432.6359

> <EXACT_MASS>
432.323959896

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.95076186375225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1E,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-1,2,4-triol

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.1479235700000014

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.044160524520752

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.959867671832274

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184890847799178

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
128.23019999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1E,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2-methylheptane-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060134
     RDKit          3D
23S,25,26-Trihydroxyvitamin D3
 75 77  0  0  0  0  0  0  0  0999 V2000
   -7.1198   -0.4789   -2.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0337    0.1058   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2154    0.8358   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8209    1.3320    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2198    0.1563    1.5492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3532    0.2613    2.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7604    0.0660    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758    0.0364   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170   -0.0544   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -0.1245   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866   -0.2160   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893   -0.2456   -2.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -0.2485   -2.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -0.8824   -2.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -0.0523   -0.8468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4843    1.4081   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -0.2788   -0.0676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7902    0.7776    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617    0.5295    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -0.3829    0.2697 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6641   -0.3783    0.1218 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0500   -1.4039   -0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -0.7828    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -0.8221    1.4515 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1890   -1.2212    2.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    0.4825    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    0.3471    1.2463 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5156    1.7520    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292   -0.1145    2.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4786   -0.5083    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -0.0502   -1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0345   -0.4387   -2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905   -1.0142   -2.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0610    0.1012   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5149    1.6791   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6898    1.7592    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0730    2.1428    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6853   -0.8064    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4947   -0.0961    3.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117    1.0049    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618   -0.8280    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297   -0.0757   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298   -0.0978    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    0.6464   -2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -1.1159   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -0.8010   -3.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    0.7958   -3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -0.8401   -2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -1.9229   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    1.4280   -2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483    1.9431   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    1.9739   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879   -1.2626    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532    0.6467    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100    1.8024    0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    1.4400    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    0.0033    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -1.4196    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    0.6537   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -2.1384   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371   -0.9970   -1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -2.0646   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -1.8207    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -0.1749    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340   -1.5829    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902   -0.3846    3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    0.9120    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542    1.2404    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436    2.1144    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    2.3986    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939    1.7044    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549   -0.7506    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863   -0.4833    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1805   -1.5562    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397   -0.7480   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  1
 27 30  1  0
 30 31  1  0
  8  2  1  0
 17 11  1  0
 20 15  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  6
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  1
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  1
 21 59  1  6
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  6
 25 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  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       8.925   8.233   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.224  -5.562   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.429   0.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258  11.313   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.235  -3.621   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.283  -6.551   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924  10.543   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.759  -5.086   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.314  -7.695   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.590  11.313   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.698  -2.797   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.294  -4.610   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5    6   13                                                       
CONECT    6    5   20                                                       
CONECT    7   10   18                                                       
CONECT    8    9   20                                                       
CONECT    9    8   21                                                       
CONECT   10    7   22                                                       
CONECT   11   12   24                                                       
CONECT   12   11   25                                                       
CONECT   13    5   27                                                       
CONECT   14   19   23                                                       
CONECT   15   21   22                                                       
CONECT   16   23   26                                                       
CONECT   17   26   28                                                       
CONECT   18    1    7   21                                                  
CONECT   19    2   14   24                                                  
CONECT   20    6    8   25                                                  
CONECT   21    9   15   18                                                  
CONECT   22   10   15   29                                                  
CONECT   23   14   16   30                                                  
CONECT   24   11   19   27                                                  
CONECT   25   12   20   27                                                  
CONECT   26    3   16   17   31                                             
CONECT   27    4   13   24   25                                             
CONECT   28   17                                                            
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   26                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0060134
HETATM    1  C1  UNL     1      -7.120  -0.479  -2.309  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.034   0.106  -1.131  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.215   0.836  -0.574  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.821   1.332   0.806  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.220   0.156   1.549  1.00  0.00           C  
HETATM    6  O1  UNL     1      -7.353   0.261   2.919  1.00  0.00           O  
HETATM    7  C6  UNL     1      -5.760   0.066   1.114  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.776   0.036  -0.372  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.617  -0.054  -0.980  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.358  -0.124  -0.241  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.187  -0.216  -0.853  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.189  -0.246  -2.326  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.841  -0.248  -2.948  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.235  -0.882  -2.045  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.319  -0.052  -0.847  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.484   1.408  -1.193  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.993  -0.279  -0.068  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.790   0.778   0.982  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.662   0.529   1.361  1.00  0.00           C  
HETATM   20  C19 UNL     1       1.213  -0.383   0.270  1.00  0.00           C  
HETATM   21  C20 UNL     1       2.664  -0.378   0.122  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.050  -1.404  -0.923  1.00  0.00           C  
HETATM   23  C22 UNL     1       3.305  -0.783   1.410  1.00  0.00           C  
HETATM   24  C23 UNL     1       4.777  -0.822   1.452  1.00  0.00           C  
HETATM   25  O2  UNL     1       5.189  -1.221   2.749  1.00  0.00           O  
HETATM   26  C24 UNL     1       5.464   0.483   1.182  1.00  0.00           C  
HETATM   27  C25 UNL     1       6.970   0.347   1.246  1.00  0.00           C  
HETATM   28  C26 UNL     1       7.516   1.752   0.953  1.00  0.00           C  
HETATM   29  O3  UNL     1       7.429  -0.115   2.455  1.00  0.00           O  
HETATM   30  C27 UNL     1       7.479  -0.508   0.087  1.00  0.00           C  
HETATM   31  O4  UNL     1       7.018  -0.050  -1.126  1.00  0.00           O  
HETATM   32  H1  UNL     1      -8.034  -0.439  -2.882  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.290  -1.014  -2.738  1.00  0.00           H  
HETATM   34  H3  UNL     1      -9.061   0.101  -0.444  1.00  0.00           H  
HETATM   35  H4  UNL     1      -8.515   1.679  -1.204  1.00  0.00           H  
HETATM   36  H5  UNL     1      -8.690   1.759   1.348  1.00  0.00           H  
HETATM   37  H6  UNL     1      -7.073   2.143   0.668  1.00  0.00           H  
HETATM   38  H7  UNL     1      -7.685  -0.806   1.186  1.00  0.00           H  
HETATM   39  H8  UNL     1      -6.495  -0.096   3.311  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.212   1.005   1.394  1.00  0.00           H  
HETATM   41  H10 UNL     1      -5.262  -0.828   1.497  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.630  -0.076  -2.079  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.430  -0.098   0.836  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.809   0.646  -2.642  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.752  -1.116  -2.744  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.793  -0.801  -3.913  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.546   0.796  -3.175  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.142  -0.840  -2.724  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.056  -1.923  -1.852  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.096   1.428  -2.144  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.448   1.943  -1.351  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.088   1.974  -0.460  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.888  -1.263   0.468  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.453   0.647   1.860  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.910   1.802   0.630  1.00  0.00           H  
HETATM   56  H25 UNL     1       1.238   1.440   1.498  1.00  0.00           H  
HETATM   57  H26 UNL     1       0.668   0.003   2.354  1.00  0.00           H  
HETATM   58  H27 UNL     1       0.912  -1.420   0.630  1.00  0.00           H  
HETATM   59  H28 UNL     1       2.969   0.654  -0.197  1.00  0.00           H  
HETATM   60  H29 UNL     1       2.212  -2.138  -1.096  1.00  0.00           H  
HETATM   61  H30 UNL     1       3.337  -0.997  -1.887  1.00  0.00           H  
HETATM   62  H31 UNL     1       3.890  -2.065  -0.591  1.00  0.00           H  
HETATM   63  H32 UNL     1       2.924  -1.821   1.637  1.00  0.00           H  
HETATM   64  H33 UNL     1       2.927  -0.175   2.283  1.00  0.00           H  
HETATM   65  H34 UNL     1       5.234  -1.583   0.791  1.00  0.00           H  
HETATM   66  H35 UNL     1       5.190  -0.385   3.284  1.00  0.00           H  
HETATM   67  H36 UNL     1       5.231   0.912   0.192  1.00  0.00           H  
HETATM   68  H37 UNL     1       5.154   1.240   1.930  1.00  0.00           H  
HETATM   69  H38 UNL     1       6.944   2.114   0.073  1.00  0.00           H  
HETATM   70  H39 UNL     1       7.320   2.399   1.819  1.00  0.00           H  
HETATM   71  H40 UNL     1       8.594   1.704   0.677  1.00  0.00           H  
HETATM   72  H41 UNL     1       8.155  -0.751   2.292  1.00  0.00           H  
HETATM   73  H42 UNL     1       8.586  -0.483   0.169  1.00  0.00           H  
HETATM   74  H43 UNL     1       7.180  -1.556   0.211  1.00  0.00           H  
HETATM   75  H44 UNL     1       6.540  -0.748  -1.636  1.00  0.00           H  
CONECT    1    2    2   32   33
CONECT    2    3    8
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6    7   38
CONECT    6   39
CONECT    7    8   40   41
CONECT    8    9    9
CONECT    9   10   42
CONECT   10   11   11   43
CONECT   11   12   17
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   17   20
CONECT   16   50   51   52
CONECT   17   18   53
CONECT   18   19   54   55
CONECT   19   20   56   57
CONECT   20   21   58
CONECT   21   22   23   59
CONECT   22   60   61   62
CONECT   23   24   63   64
CONECT   24   25   26   65
CONECT   25   66
CONECT   26   27   67   68
CONECT   27   28   29   30
CONECT   28   69   70   71
CONECT   29   72
CONECT   30   31   73   74
CONECT   31   75
END

HMDB0060134
     RDKit          3D
23S,25,26-Trihydroxyvitamin D3
 75 77  0  0  0  0  0  0  0  0999 V2000
   -7.1198   -0.4789   -2.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0337    0.1058   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2154    0.8358   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8209    1.3320    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2198    0.1563    1.5492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3532    0.2613    2.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7604    0.0660    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758    0.0364   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170   -0.0544   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -0.1245   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866   -0.2160   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893   -0.2456   -2.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -0.2485   -2.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -0.8824   -2.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -0.0523   -0.8468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4843    1.4081   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -0.2788   -0.0676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7902    0.7776    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617    0.5295    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -0.3829    0.2697 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6641   -0.3783    0.1218 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0500   -1.4039   -0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -0.7828    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -0.8221    1.4515 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1890   -1.2212    2.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    0.4825    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    0.3471    1.2463 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5156    1.7520    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292   -0.1145    2.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4786   -0.5083    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -0.0502   -1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0345   -0.4387   -2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905   -1.0142   -2.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0610    0.1012   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5149    1.6791   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6898    1.7592    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0730    2.1428    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6853   -0.8064    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4947   -0.0961    3.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117    1.0049    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618   -0.8280    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297   -0.0757   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298   -0.0978    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    0.6464   -2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -1.1159   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -0.8010   -3.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    0.7958   -3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -0.8401   -2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -1.9229   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    1.4280   -2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483    1.9431   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    1.9739   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879   -1.2626    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532    0.6467    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100    1.8024    0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    1.4400    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    0.0033    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -1.4196    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    0.6537   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -2.1384   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371   -0.9970   -1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -2.0646   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -1.8207    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -0.1749    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340   -1.5829    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902   -0.3846    3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    0.9120    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542    1.2404    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436    2.1144    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    2.3986    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939    1.7044    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549   -0.7506    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863   -0.4833    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1805   -1.5562    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397   -0.7480   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  1
 27 30  1  0
 30 31  1  0
  8  2  1  0
 17 11  1  0
 20 15  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  6
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  1
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  1
 21 59  1  6
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  6
 25 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₄O₄

Average Molecular Weight

432.6359

Monoisotopic Molecular Weight

432.323959896

IUPAC Name

(2R,4S,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1E,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-1,2,4-triol

Traditional Name

(2R,4S,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1E,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2-methylheptane-1,2,4-triol

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@H](O)C[C@@](C)(O)CO)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C

InChI Identifier

InChI=1S/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3/b20-8+,21-9+/t19-,22+,23+,24-,25+,26-,27-/m1/s1

InChI Key

GDIBDBUYVICGLY-SAJDXCSNSA-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
Fatty alcohol
Fatty acyl
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060134)

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	0.018 g/L	ALOGPS
logP	4.14	ALOGPS
logP	3.15	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.96	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	128.23 m³·mol⁻¹	ChemAxon
Polarizability	51.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.379	31661259
DarkChem	[M-H]-	199.233	31661259
DeepCCS	[M-2H]-	237.165	30932474
DeepCCS	[M+Na]+	212.129	30932474
AllCCS	[M+H]+	211.2	32859911
AllCCS	[M+H-H2O]+	209.2	32859911
AllCCS	[M+NH4]+	213.1	32859911
AllCCS	[M+Na]+	213.6	32859911
AllCCS	[M-H]-	207.9	32859911
AllCCS	[M+Na-2H]-	210.1	32859911
AllCCS	[M+HCOO]-	212.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
23S,25,26-Trihydroxyvitamin D3	C[C@H](C[C@H](O)C[C@@](C)(O)CO)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C	4032.5	Standard polar	33892256
23S,25,26-Trihydroxyvitamin D3	C[C@H](C[C@H](O)C[C@@](C)(O)CO)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C	3545.6	Standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3	C[C@H](C[C@H](O)C[C@@](C)(O)CO)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C	3795.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
23S,25,26-Trihydroxyvitamin D3,1TMS,isomer #1	C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H](C[C@@](C)(O)CO)O[Si](C)(C)C	3599.0	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,1TMS,isomer #2	C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)C[C@](C)(CO)O[Si](C)(C)C	3631.0	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,1TMS,isomer #3	C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)C[C@@](C)(O)CO[Si](C)(C)C	3673.5	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,1TMS,isomer #4	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)C[C@@](C)(O)CO	3620.9	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,2TMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H](C[C@@](C)(O)CO)O[Si](C)(C)C	3547.9	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,2TMS,isomer #2	C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H](C[C@](C)(CO)O[Si](C)(C)C)O[Si](C)(C)C	3611.8	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,2TMS,isomer #3	C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H](C[C@@](C)(O)CO[Si](C)(C)C)O[Si](C)(C)C	3621.6	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,2TMS,isomer #4	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)C[C@](C)(CO)O[Si](C)(C)C	3594.2	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,2TMS,isomer #5	C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)C[C@](C)(CO[Si](C)(C)C)O[Si](C)(C)C	3657.3	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,2TMS,isomer #6	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)C[C@@](C)(O)CO[Si](C)(C)C	3627.7	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,3TMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H](C[C@](C)(CO)O[Si](C)(C)C)O[Si](C)(C)C	3578.0	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,3TMS,isomer #2	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H](C[C@@](C)(O)CO[Si](C)(C)C)O[Si](C)(C)C	3578.7	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,3TMS,isomer #3	C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H](C[C@](C)(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3632.6	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,3TMS,isomer #4	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)C[C@](C)(CO[Si](C)(C)C)O[Si](C)(C)C	3612.8	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,4TMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H](C[C@](C)(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3603.0	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,1TBDMS,isomer #1	C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H](C[C@@](C)(O)CO)O[Si](C)(C)C(C)(C)C	3820.0	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,1TBDMS,isomer #2	C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)C[C@](C)(CO)O[Si](C)(C)C(C)(C)C	3849.7	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,1TBDMS,isomer #3	C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)C[C@@](C)(O)CO[Si](C)(C)C(C)(C)C	3882.3	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,1TBDMS,isomer #4	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)C[C@@](C)(O)CO	3807.9	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,2TBDMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H](C[C@@](C)(O)CO)O[Si](C)(C)C(C)(C)C	3974.8	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,2TBDMS,isomer #2	C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H](C[C@](C)(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4053.2	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,2TBDMS,isomer #3	C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H](C[C@@](C)(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4056.6	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,2TBDMS,isomer #4	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)C[C@](C)(CO)O[Si](C)(C)C(C)(C)C	4016.8	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,2TBDMS,isomer #5	C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)C[C@](C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4088.3	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,2TBDMS,isomer #6	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)C[C@@](C)(O)CO[Si](C)(C)C(C)(C)C	4050.6	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,3TBDMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H](C[C@](C)(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4224.8	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,3TBDMS,isomer #2	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H](C[C@@](C)(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4215.1	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,3TBDMS,isomer #3	C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H](C[C@](C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4311.9	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,3TBDMS,isomer #4	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)C[C@](C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4279.6	Semi standard non polar	33892256
23S,25,26-Trihydroxyvitamin D3,4TBDMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H](C[C@](C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4470.3	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 - 23S,25,26-Trihydroxyvitamin D3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g29-6023900000-9727b2c6dd6885c54368	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23S,25,26-Trihydroxyvitamin D3 GC-MS (3 TMS) - 70eV, Positive	splash10-001i-1002119000-877d98bb53527b7b1b35	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23S,25,26-Trihydroxyvitamin D3 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 23S,25,26-Trihydroxyvitamin D3 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 - 23S,25,26-Trihydroxyvitamin D3 10V, Positive-QTOF	splash10-014j-0118900000-955260189af0ded19e8e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23S,25,26-Trihydroxyvitamin D3 20V, Positive-QTOF	splash10-0005-3119100000-5280d8a637d3f580e3da	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23S,25,26-Trihydroxyvitamin D3 40V, Positive-QTOF	splash10-052b-4279100000-4257d63577e5d8195212	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23S,25,26-Trihydroxyvitamin D3 10V, Negative-QTOF	splash10-001i-1002900000-597e0afdb05a9049d022	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23S,25,26-Trihydroxyvitamin D3 20V, Negative-QTOF	splash10-0080-8009400000-4977a6f1abd9dfe5382c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 23S,25,26-Trihydroxyvitamin D3 40V, Negative-QTOF	splash10-05g0-9003000000-4e1ed63c53092fe3ddab	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

73946449

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 23S,25,26-Trihydroxyvitamin D3 (HMDB0060134)

MOL for HMDB0060134 (23S,25,26-Trihydroxyvitamin D3)

3D MOL for HMDB0060134 (23S,25,26-Trihydroxyvitamin D3)

3D SDF for HMDB0060134 (23S,25,26-Trihydroxyvitamin D3)

3D-SDF for HMDB0060134 (23S,25,26-Trihydroxyvitamin D3)

PDB for HMDB0060134 (23S,25,26-Trihydroxyvitamin D3)

3D PDB for HMDB0060134 (23S,25,26-Trihydroxyvitamin D3)

SMILES for HMDB0060134 (23S,25,26-Trihydroxyvitamin D3)

INCHI for HMDB0060134 (23S,25,26-Trihydroxyvitamin D3)

Structure for HMDB0060134 (23S,25,26-Trihydroxyvitamin D3)

3D Structure for HMDB0060134 (23S,25,26-Trihydroxyvitamin D3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra