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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-16 15:04:29 UTC

Update Date

2022-03-07 02:49:09 UTC

HMDB ID

HMDB0001438

Secondary Accession Numbers

HMDB01438

Metabolite Identification

Common Name

25-Hydroxyvitamin D2

Description

25-Hydroxyvitamin D2, also known as 25-hydroxycalciferol or ercalcidiol, 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. Based on a literature review very few articles have been published on 25-Hydroxyvitamin D2.

Structure

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


  Mrv0541 02231219082D          

 31 33  0  0  1  0            999 V2000
   17.9339   -8.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6554  -17.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5134  -12.1515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2940  -11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5134  -12.9766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7756  -12.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2940  -13.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7990  -11.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5504  -11.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7990  -13.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5134  -11.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0846  -12.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0846  -12.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9994  -10.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3577  -10.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7990  -14.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6141  -10.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0846  -14.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4213   -9.9914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0846  -15.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6776   -9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3700  -15.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9723  -10.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7990  -15.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3700  -16.6892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7990  -16.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8934   -8.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4618   -9.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0846  -17.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5134  -15.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5834  -13.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
 25  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  6  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  1  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 30  2  0  0  0  0
 25 29  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

HMDB0001438
     RDKit          3D
25-Hydroxyvitamin D2
 74 76  0  0  0  0  0  0  0  0999 V2000
    4.6983   -2.2850    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -1.2478    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745   -1.1980    1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426   -0.0975    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7284    0.0197   -0.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8123    0.8107   -0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064    0.5159   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111   -0.0927   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    0.3976   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528   -0.1868    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    0.3467   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    1.4904   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    2.0554   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398    1.0680   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -0.2894   -0.7942 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4679   -0.7640   -1.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -1.3603   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -1.5670   -0.8257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8230   -1.7698   -2.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5971   -0.6037   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397   -0.9289    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4232   -0.0873    1.3996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8064   -0.7504    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5368    1.3196    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9064    1.5049   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6333    1.9751    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619    1.9951    1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -1.4025    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -1.2571    1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -0.0569    0.4449 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7757   -3.1808    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -2.3223   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775   -0.9343    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1413   -2.1432    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212   -0.2227    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075    0.8618    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9521   -1.0060   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979    0.4509   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5787    0.2124   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3699    1.6166   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    1.2616   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -0.9696    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492    2.2797   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    1.2891   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    2.7451   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    2.7796   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517    1.4162   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    1.1862   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -0.9820   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -0.1084   -2.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -1.7571   -2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987   -2.3349   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -2.5811   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564   -0.8506   -2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -2.5871   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763   -2.1418   -2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    0.4295   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805   -1.9752    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751   -0.0644    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3592   -0.5819    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7129   -1.8547    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3275   -0.3643    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096    0.5463   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    2.2136   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9209    1.9939   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4083    1.7577    2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6356    1.6747    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5393    3.0633    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    1.9000    2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099   -0.5068    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -2.3574    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665   -2.1567    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -1.0177    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020    0.8109    1.0527 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
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
  8  2  1  0
 30 11  1  0
 30 15  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  6
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  1
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  1
 23 60  1  0
 23 61  1  0
 23 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  1
M  END


  Mrv0541 02231219082D          

 31 33  0  0  1  0            999 V2000
   17.9339   -8.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6554  -17.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5134  -12.1515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2940  -11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5134  -12.9766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7756  -12.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2940  -13.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7990  -11.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5504  -11.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7990  -13.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5134  -11.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0846  -12.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0846  -12.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9994  -10.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3577  -10.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7990  -14.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6141  -10.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0846  -14.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4213   -9.9914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0846  -15.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6776   -9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3700  -15.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9723  -10.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7990  -15.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3700  -16.6892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7990  -16.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8934   -8.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4618   -9.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0846  -17.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5134  -15.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5834  -13.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
 25  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  6  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  1  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 30  2  0  0  0  0
 25 29  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001438

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](\C=C\[C@H](C)C(O)(C)C)C1CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25?,26+,28-/m1/s1

> <INCHI_KEY>
KJKIIUAXZGLUND-BJWBXCNSSA-N

> <FORMULA>
C28H44O2

> <MOLECULAR_WEIGHT>
412.6478

> <EXACT_MASS>
412.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.24695692923244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3Z)-3-{2-[(3aS,4E,7aR)-1-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

> <ALOGPS_LOGP>
6.53

> <JCHEM_LOGP>
5.657397239333335

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.043212677718646

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384341369959035

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8498853053671976

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
130.6488

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
25-hydroxyvitamin D

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001438
     RDKit          3D
25-Hydroxyvitamin D2
 74 76  0  0  0  0  0  0  0  0999 V2000
    4.6983   -2.2850    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -1.2478    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745   -1.1980    1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426   -0.0975    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7284    0.0197   -0.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8123    0.8107   -0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064    0.5159   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111   -0.0927   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    0.3976   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528   -0.1868    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    0.3467   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    1.4904   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    2.0554   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398    1.0680   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -0.2894   -0.7942 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4679   -0.7640   -1.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -1.3603   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -1.5670   -0.8257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8230   -1.7698   -2.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5971   -0.6037   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397   -0.9289    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4232   -0.0873    1.3996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8064   -0.7504    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5368    1.3196    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9064    1.5049   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6333    1.9751    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619    1.9951    1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -1.4025    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -1.2571    1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -0.0569    0.4449 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7757   -3.1808    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -2.3223   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775   -0.9343    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1413   -2.1432    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212   -0.2227    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075    0.8618    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9521   -1.0060   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979    0.4509   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5787    0.2124   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3699    1.6166   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    1.2616   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -0.9696    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492    2.2797   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    1.2891   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    2.7451   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    2.7796   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517    1.4162   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    1.1862   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -0.9820   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -0.1084   -2.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -1.7571   -2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987   -2.3349   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -2.5811   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564   -0.8506   -2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -2.5871   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763   -2.1418   -2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    0.4295   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805   -1.9752    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751   -0.0644    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3592   -0.5819    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7129   -1.8547    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3275   -0.3643    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096    0.5463   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    2.2136   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9209    1.9939   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4083    1.7577    2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6356    1.6747    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5393    3.0633    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    1.9000    2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099   -0.5068    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -2.3574    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665   -2.1567    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -1.0177    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020    0.8109    1.0527 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
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
  8  2  1  0
 30 11  1  0
 30 15  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  6
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  1
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  1
 23 60  1  0
 23 61  1  0
 23 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  1
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      33.477 -15.723   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      21.757 -31.923   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      27.092 -22.683   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.549 -22.213   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.092 -24.223   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.448 -23.453   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.549 -24.692   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.758 -21.913   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.027 -20.750   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.758 -24.993   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.092 -21.143   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.425 -22.683   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.425 -24.223   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.999 -19.603   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.534 -20.432   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.758 -26.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.013 -18.968   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.425 -27.303   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.520 -18.651   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.425 -28.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.998 -17.187   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.091 -29.613   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.548 -19.797   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.758 -29.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.091 -31.153   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.758 -31.153   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.534 -16.708   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.462 -17.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.425 -31.923   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.092 -28.843   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      27.222 -25.448   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   25                                                            
CONECT    3    4    5    8   11                                             
CONECT    4    3    6    9                                                  
CONECT    5    3    7   10   31                                             
CONECT    6    4    7                                                       
CONECT    7    5    6                                                       
CONECT    8    3   12                                                       
CONECT    9    4   14   15                                                  
CONECT   10    5   13   16                                                  
CONECT   11    3                                                            
CONECT   12    8   13                                                       
CONECT   13   10   12                                                       
CONECT   14    9                                                            
CONECT   15    9   17                                                       
CONECT   16   10   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21   23                                                  
CONECT   20   18   22   24                                                  
CONECT   21    1   19   27   28                                             
CONECT   22   20   25                                                       
CONECT   23   19                                                            
CONECT   24   20   26   30                                                  
CONECT   25    2   22   29                                                  
CONECT   26   24   29                                                       
CONECT   27   21                                                            
CONECT   28   21                                                            
CONECT   29   25   26                                                       
CONECT   30   24                                                            
CONECT   31    5                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0001438
HETATM    1  C1  UNL     1       4.698  -2.285   0.302  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.502  -1.248   0.482  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.575  -1.198   1.522  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.543  -0.097   1.162  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.728   0.020  -0.333  1.00  0.00           C  
HETATM    6  O1  UNL     1       8.812   0.811  -0.638  1.00  0.00           O  
HETATM    7  C6  UNL     1       6.506   0.516  -1.033  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.311  -0.093  -0.375  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.084   0.398  -0.527  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.953  -0.187   0.152  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.769   0.347  -0.099  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.674   1.490  -1.045  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.308   2.055  -1.072  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.840   1.068  -1.137  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.401  -0.289  -0.794  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.468  -0.764  -1.976  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.261  -1.360  -0.373  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.632  -1.567  -0.826  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.823  -1.770  -2.310  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.597  -0.604  -0.232  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.440  -0.929   0.741  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.423  -0.087   1.400  1.00  0.00           C  
HETATM   23  C22 UNL     1      -6.806  -0.750   1.343  1.00  0.00           C  
HETATM   24  C23 UNL     1      -5.537   1.320   0.950  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.906   1.505  -0.484  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.633   1.975   1.803  1.00  0.00           C  
HETATM   27  O2  UNL     1      -4.362   1.995   1.293  1.00  0.00           O  
HETATM   28  C26 UNL     1      -1.178  -1.402   1.172  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.361  -1.257   1.269  1.00  0.00           C  
HETATM   30  C28 UNL     1       0.500  -0.057   0.445  1.00  0.00           C  
HETATM   31  H1  UNL     1       4.776  -3.181   0.923  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.968  -2.322  -0.469  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.078  -0.934   2.477  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.141  -2.143   1.571  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.521  -0.223   1.656  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.107   0.862   1.505  1.00  0.00           H  
HETATM   37  H7  UNL     1       7.952  -1.006  -0.718  1.00  0.00           H  
HETATM   38  H8  UNL     1       9.298   0.451  -1.420  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.579   0.212  -2.097  1.00  0.00           H  
HETATM   40  H10 UNL     1       6.370   1.617  -0.969  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.994   1.262  -1.197  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.938  -0.970   0.877  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.349   2.280  -0.595  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.130   1.289  -2.029  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.214   2.745  -0.178  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.273   2.780  -1.934  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.552   1.416  -0.338  1.00  0.00           H  
HETATM   48  H18 UNL     1      -1.279   1.186  -2.147  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.480  -0.982  -1.643  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.374  -0.108  -2.852  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.060  -1.757  -2.336  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.699  -2.335  -0.600  1.00  0.00           H  
HETATM   53  H23 UNL     1      -2.977  -2.581  -0.420  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.756  -0.851  -2.897  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.172  -2.587  -2.623  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.876  -2.142  -2.475  1.00  0.00           H  
HETATM   57  H27 UNL     1      -3.675   0.430  -0.563  1.00  0.00           H  
HETATM   58  H28 UNL     1      -4.380  -1.975   1.091  1.00  0.00           H  
HETATM   59  H29 UNL     1      -5.175  -0.064   2.496  1.00  0.00           H  
HETATM   60  H30 UNL     1      -7.359  -0.582   2.289  1.00  0.00           H  
HETATM   61  H31 UNL     1      -6.713  -1.855   1.223  1.00  0.00           H  
HETATM   62  H32 UNL     1      -7.327  -0.364   0.455  1.00  0.00           H  
HETATM   63  H33 UNL     1      -6.010   0.546  -1.038  1.00  0.00           H  
HETATM   64  H34 UNL     1      -5.210   2.214  -0.955  1.00  0.00           H  
HETATM   65  H35 UNL     1      -6.921   1.994  -0.593  1.00  0.00           H  
HETATM   66  H36 UNL     1      -6.408   1.758   2.864  1.00  0.00           H  
HETATM   67  H37 UNL     1      -7.636   1.675   1.490  1.00  0.00           H  
HETATM   68  H38 UNL     1      -6.539   3.063   1.617  1.00  0.00           H  
HETATM   69  H39 UNL     1      -4.286   1.900   2.295  1.00  0.00           H  
HETATM   70  H40 UNL     1      -1.610  -0.507   1.620  1.00  0.00           H  
HETATM   71  H41 UNL     1      -1.516  -2.357   1.566  1.00  0.00           H  
HETATM   72  H42 UNL     1       0.867  -2.157   0.908  1.00  0.00           H  
HETATM   73  H43 UNL     1       0.554  -1.018   2.330  1.00  0.00           H  
HETATM   74  H44 UNL     1       0.102   0.811   1.053  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3    8
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6    7   37
CONECT    6   38
CONECT    7    8   39   40
CONECT    8    9    9
CONECT    9   10   41
CONECT   10   11   11   42
CONECT   11   12   30
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   17   30
CONECT   16   49   50   51
CONECT   17   18   28   52
CONECT   18   19   20   53
CONECT   19   54   55   56
CONECT   20   21   21   57
CONECT   21   22   58
CONECT   22   23   24   59
CONECT   23   60   61   62
CONECT   24   25   26   27
CONECT   25   63   64   65
CONECT   26   66   67   68
CONECT   27   69
CONECT   28   29   70   71
CONECT   29   30   72   73
CONECT   30   74
END

HMDB0001438
     RDKit          3D
25-Hydroxyvitamin D2
 74 76  0  0  0  0  0  0  0  0999 V2000
    4.6983   -2.2850    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -1.2478    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745   -1.1980    1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426   -0.0975    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7284    0.0197   -0.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8123    0.8107   -0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064    0.5159   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111   -0.0927   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    0.3976   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528   -0.1868    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    0.3467   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    1.4904   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    2.0554   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398    1.0680   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -0.2894   -0.7942 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4679   -0.7640   -1.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -1.3603   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -1.5670   -0.8257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8230   -1.7698   -2.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5971   -0.6037   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397   -0.9289    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4232   -0.0873    1.3996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8064   -0.7504    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5368    1.3196    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9064    1.5049   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6333    1.9751    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619    1.9951    1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -1.4025    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -1.2571    1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -0.0569    0.4449 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7757   -3.1808    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -2.3223   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775   -0.9343    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1413   -2.1432    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212   -0.2227    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075    0.8618    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9521   -1.0060   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979    0.4509   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5787    0.2124   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3699    1.6166   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    1.2616   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -0.9696    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492    2.2797   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    1.2891   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    2.7451   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    2.7796   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517    1.4162   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    1.1862   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -0.9820   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -0.1084   -2.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -1.7571   -2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987   -2.3349   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -2.5811   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564   -0.8506   -2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -2.5871   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763   -2.1418   -2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    0.4295   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805   -1.9752    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751   -0.0644    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3592   -0.5819    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7129   -1.8547    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3275   -0.3643    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096    0.5463   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    2.2136   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9209    1.9939   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4083    1.7577    2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6356    1.6747    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5393    3.0633    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    1.9000    2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099   -0.5068    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -2.3574    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665   -2.1567    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -1.0177    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020    0.8109    1.0527 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
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
  8  2  1  0
 30 11  1  0
 30 15  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  6
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  1
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  1
 23 60  1  0
 23 61  1  0
 23 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
25-Hydroxycalciferol	HMDB
25-Hydroxyergocalciferol	HMDB
25-Hydroxyvitamin D	HMDB
9,10-Secoergosta-5,7,10(19),22-tetraene-3b,25-diol	HMDB
Ercalcidiol	HMDB
25 Hydroxycalciferol	HMDB
9,10-Secoergosta-5,7,10(19),22-tetraene-3 beta,25-diol	HMDB
25 Hydroxyvitamin D2	HMDB
25-Hydroxyvitamin D 2	HMDB
25 Hydroxyvitamin D 2	HMDB
25 Hydroxyergocalciferol	HMDB
25-Hydroxyvitamin D2	MeSH

Chemical Formula

C₂₈H₄₄O₂

Average Molecular Weight

412.6478

Monoisotopic Molecular Weight

412.334130652

IUPAC Name

(1S,3Z)-3-{2-[(3aS,4E,7aR)-1-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

Traditional Name

25-hydroxyvitamin D

CAS Registry Number

21343-40-8

SMILES

C[C@H](\C=C\[C@H](C)C(O)(C)C)C1CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C

InChI Identifier

InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25?,26+,28-/m1/s1

InChI Key

KJKIIUAXZGLUND-BJWBXCNSSA-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
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 227368)

Excreta

Biofluid or Excreta

Urine (PMID: 6977006)

Cellular substructure

Organelle

Mitochondrion (HMDB: HMDB0001438)

Source

Exogenous

Exogenous (HMDB: HMDB0001438)

Food

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Endogenous

Endogenous (HMDB: HMDB0001438)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Biomarker

Nephrotic syndrome (MarkerDB: MDB00000325)

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	0.002 g/L	ALOGPS
logP	6.53	ALOGPS
logP	5.66	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	18.38	ChemAxon
pKa (Strongest Basic)	-0.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.65 m³·mol⁻¹	ChemAxon
Polarizability	51.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	200.088	31661259
DarkChem	[M-H]-	197.906	31661259
AllCCS	[M+H]+	207.507	32859911
AllCCS	[M-H]-	208.049	32859911
DeepCCS	[M-2H]-	240.336	30932474
DeepCCS	[M+Na]+	215.318	30932474
AllCCS	[M+H]+	207.5	32859911
AllCCS	[M+H-H2O]+	205.3	32859911
AllCCS	[M+NH4]+	209.5	32859911
AllCCS	[M+Na]+	210.1	32859911
AllCCS	[M-H]-	208.0	32859911
AllCCS	[M+Na-2H]-	210.1	32859911
AllCCS	[M+HCOO]-	212.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.33 minutes	32390414
Predicted by Siyang on May 30, 2022	24.4767 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.29 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3491.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	675.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	280.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	259.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	537.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1123.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1057.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	95.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2028.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	671.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1843.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	763.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	553.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	320.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	698.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
25-Hydroxyvitamin D2	C[C@H](\C=C\[C@H](C)C(O)(C)C)C1CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C	3647.8	Standard polar	33892256
25-Hydroxyvitamin D2	C[C@H](\C=C\[C@H](C)C(O)(C)C)C1CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C	3336.2	Standard non polar	33892256
25-Hydroxyvitamin D2	C[C@H](\C=C\[C@H](C)C(O)(C)C)C1CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C	3430.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
25-Hydroxyvitamin D2,1TMS,isomer #1	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)/C=C/[C@H](C)C(C)(C)O[Si](C)(C)C)CC[C@@H]12	3395.2	Semi standard non polar	33892256
25-Hydroxyvitamin D2,1TMS,isomer #2	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)/C=C/[C@H](C)C(C)(C)O)CC[C@@H]12	3354.0	Semi standard non polar	33892256
25-Hydroxyvitamin D2,2TMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)/C=C/[C@H](C)C(C)(C)O[Si](C)(C)C)CC[C@@H]12	3397.3	Semi standard non polar	33892256
25-Hydroxyvitamin D2,1TBDMS,isomer #1	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)/C=C/[C@H](C)C(C)(C)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3630.5	Semi standard non polar	33892256
25-Hydroxyvitamin D2,1TBDMS,isomer #2	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)/C=C/[C@H](C)C(C)(C)O)CC[C@@H]12	3578.5	Semi standard non polar	33892256
25-Hydroxyvitamin D2,2TBDMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)/C=C/[C@H](C)C(C)(C)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3865.7	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 - 25-Hydroxyvitamin D2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-3019000000-36465aa35c47ab80eef3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 GC-MS (2 TMS) - 70eV, Positive	splash10-000x-1603390000-821c6f61bded227ff271	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxyvitamin D2 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 - 25-Hydroxyvitamin D2 10V, Positive-QTOF	splash10-01ot-0119200000-6a31a4086362269024cd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 20V, Positive-QTOF	splash10-0a6s-0459000000-45ba752a30c854da68cc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 40V, Positive-QTOF	splash10-0fj4-6395000000-2a0bb52b37082e56a80e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 10V, Negative-QTOF	splash10-03di-0005900000-3e4d6f3ace31e3d64321	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 20V, Negative-QTOF	splash10-03dl-1009500000-7f5a0d3322017b58bde3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 40V, Negative-QTOF	splash10-000i-9208000000-069f4c813e56ffb20663	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 10V, Negative-QTOF	splash10-03di-0002900000-39eecae8f9fc743e5708	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 20V, Negative-QTOF	splash10-03dl-1109800000-22189a4f31317c5db455	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 40V, Negative-QTOF	splash10-056r-1119100000-5892af2e237af403d25d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 10V, Positive-QTOF	splash10-022a-0493100000-dbc8fa812c52d77c3d89	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 20V, Positive-QTOF	splash10-0v4r-2193000000-6d9019ed5e8ff95fdb96	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxyvitamin D2 40V, Positive-QTOF	splash10-014i-6971000000-63c804a7bc1e0f9a9f35	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Mitochondria

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.0097 (0.002-0.017) uM	Adult (>18 years old)	Both	Normal	227368	details
Blood	Detected and Quantified	0.0032 (0.0022-0.0042) uM	Adult (>18 years old)	Both	Normal	227368	details
Blood	Detected and Quantified	0.0085 +/- 0.0295 uM	Newborn (0-30 days old)	Both	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	0.0879 +/- 0.023 uM	Children (1-13 years old)	Both	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	0.0347 +/- 0.0112 uM	Adult (>18 years old)	Female	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	0.0023 +/- 0.00033 uM	Adult (>18 years old)	Both	Normal	15702407	details
Urine	Detected and Quantified	0.000011 +/- 0.0000099 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	6977006	details
Urine	Detected and Quantified	0.0059 umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	25064025	details
Urine	Detected and Quantified	0.008 umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	25064025	details
Urine	Detected and Quantified	0.0088 umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	25064025	details
Urine	Detected and Quantified	0.0088 umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	25064025	details
Urine	Detected and Quantified	0.01 umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	25064025	details
Urine	Detected and Quantified	0.01 umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	25064025	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.046 (0.024-0.069) uM	Adult (>18 years old)	Both	Anephrism	227368	details
Blood	Detected and Quantified	0.0037 +/- 0.0016 uM	Adult (>18 years old)	Both	Smith-Lemli-Opitz syndrome	15702407	details
Blood	Detected and Quantified	24233.741 uM	Children (1-13 years old)	Female	Hyperphosphatasia	23322328	details
Urine	Detected and Quantified	0.0003 (0.000017-0.00065) umol/mmol creatinine	Adult (>18 years old)	Both	Nephrotic syndrome	6977006	details

Associated Disorders and Diseases

Disease References

Anephric patients
Shepard RM, Horst RL, Hamstra AJ, DeLuca HF: Determination of vitamin D and its metabolites in plasma from normal and anephric man. Biochem J. 1979 Jul 15;182(1):55-69. [PubMed:227368 ]
Smith-Lemli-Opitz syndrome
Rossi M, Federico G, Corso G, Parenti G, Battagliese A, Frascogna AR, Della Casa R, Dello Russo A, Strisciuglio P, Saggese G, Andria G: Vitamin D status in patients affected by Smith-Lemli-Opitz syndrome. J Inherit Metab Dis. 2005;28(1):69-80. [PubMed:15702407 ]
Hyperphosphatasia
Saki F, Karamizadeh Z, Nasirabadi S, Mumm S, McAlister WH, Whyte MP: Juvenile paget's disease in an Iranian kindred with vitamin D deficiency and novel homozygous TNFRSF11B mutation. J Bone Miner Res. 2013 Jun;28(6):1501-8. doi: 10.1002/jbmr.1868. [PubMed:23322328 ]
Nephrotic syndrome
Sato KA, Gray RW, Lemann J Jr: Urinary excretion of 25-hydroxyvitamin D in health and the nephrotic syndrome. J Lab Clin Med. 1982 Mar;99(3):325-30. [PubMed:6977006 ]

Associated OMIM IDs

270400 (Smith-Lemli-Opitz syndrome)
239000 (Hyperphosphatasia)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022621

KNApSAcK ID

Not Available

Chemspider ID

17216121

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

2289188

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22833566

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

25HVITD2

MarkerDB ID

MDB00000325

Good Scents ID

Not Available

References

Synthesis Reference

Sardina, F. Javier; Mourino, Antonio; Castedo, Luis. Studies on the synthesis of side-chain hydroxylated metabolites of vitamin D. 2. Stereocontrolled synthesis of 25-hydroxyvitamin D2. Journal of Organic Chemistry (1986), 51(8), 1264-9.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Shepard RM, Horst RL, Hamstra AJ, DeLuca HF: Determination of vitamin D and its metabolites in plasma from normal and anephric man. Biochem J. 1979 Jul 15;182(1):55-69. [PubMed:227368 ]
Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. [PubMed:29457794 ]

Showing metabocard for 25-Hydroxyvitamin D2 (HMDB0001438)

MOL for HMDB0001438 (25-Hydroxyvitamin D2)

3D MOL for HMDB0001438 (25-Hydroxyvitamin D2)

3D SDF for HMDB0001438 (25-Hydroxyvitamin D2)

3D-SDF for HMDB0001438 (25-Hydroxyvitamin D2)

PDB for HMDB0001438 (25-Hydroxyvitamin D2)

3D PDB for HMDB0001438 (25-Hydroxyvitamin D2)

SMILES for HMDB0001438 (25-Hydroxyvitamin D2)

INCHI for HMDB0001438 (25-Hydroxyvitamin D2)

Structure for HMDB0001438 (25-Hydroxyvitamin D2)

3D Structure for HMDB0001438 (25-Hydroxyvitamin D2)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra