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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-22 18:26:21 UTC

Update Date

2022-03-07 02:49:30 UTC

HMDB ID

HMDB0006227

Secondary Accession Numbers

HMDB06227

Metabolite Identification

Common Name

1-a,24R,25-Trihydroxyvitamin D2

Description

1-alpha,24R,25-Trihydroxyvitamin D2 is a metabolite of vitamin D2 produced in vitro by perfusing isolated rat kidneys with 1,25-dihydroxyvitamin D2. It has been well established that 1,25-dihydroxyvitamin D3 is converted into various further metabolites in the kidney as a result of chemical reactions such as C-23, C-24, and C-26 hydroxylations, C-24 ketonization, and C-23:C-26 lactonization. (PMID: 3490274 ).

Structure

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


  Mrv1652304202020002D          

 34 36  0  0  1  0            999 V2000
   13.7776  -11.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6355  -11.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6355   -6.5793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4161   -6.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6355   -7.4043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8976   -6.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4161   -7.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9210   -6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6724   -5.5437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9210   -7.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6355   -5.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066   -6.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066   -7.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1214   -4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4797   -5.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9210   -8.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7360   -4.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066   -9.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5432   -4.4193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2066   -9.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4920  -10.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9210  -10.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4920  -11.1168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9210  -11.1168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2066  -11.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6355   -9.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0681   -6.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7054   -8.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7996   -3.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0942   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9923   -3.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2486   -3.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6068   -3.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3825   -4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  6  0  0  0
 24  2  1  1  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
  4 27  1  6  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 29 19  1  0  0  0  0
 30 19  1  0  0  0  0
 19 31  1  6  0  0  0
 32 29  1  0  0  0  0
 33 29  1  0  0  0  0
 34 29  1  0  0  0  0
M  END

HMDB0006227
     RDKit          3D
1-a,24R,25-Trihydroxyvitamin D2
 76 78  0  0  0  0  0  0  0  0999 V2000
   -4.1447   -0.7598   -2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965    0.0395   -1.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4001    0.0786   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274    0.2105    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    0.3405    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    0.4226    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687    0.3787    2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    0.6808    3.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -0.2456    3.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -0.4486    1.5781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1469   -1.8320    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    0.5475    0.7891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2328    0.2407   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    0.0388   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348   -0.0001    1.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7037   -0.8428    1.4057 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9897   -1.0232    2.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -0.1967    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.7438   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967   -0.0170   -0.7338 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5496    1.4611   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433   -0.2387    0.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454   -0.5192   -2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472   -0.2995   -3.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793    0.1940   -2.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3964   -1.8863   -2.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8096    0.0380    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7106    0.7613   -0.7728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6975    2.1164   -0.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3711    0.5548   -2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9488    0.8751   -2.5924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7771    0.4866   -3.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803   -1.3838   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9113   -0.7836   -3.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    0.2279    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    0.4378   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059    1.1577    2.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266   -0.5917    2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    1.7306    3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    0.7002    4.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    0.2415    3.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066   -1.2062    3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084   -1.8852    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658   -2.1355    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -2.6053    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    1.5494    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    1.1646   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   -0.6247   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171   -0.8911   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509    0.8647   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    1.0611    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105   -1.8270    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -1.6650    3.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -0.0574    3.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -1.5777    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304    0.7831    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023   -1.7131   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.6781   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7734    1.9889    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745    1.8945   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618   -0.2585    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    0.7070   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757   -1.0949   -3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -0.3324   -4.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166    1.0689   -3.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300    0.5713   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557   -0.5081   -3.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904   -2.0140   -2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1039   -1.0207    0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8561    0.5106    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7433    0.4012   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4573    2.6122   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6606   -0.4792   -2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0206    1.2235   -2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884    1.9508   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3990   -0.2832   -4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
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 20 22  1  1
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 23 24  1  0
 23 25  1  0
 23 26  1  0
  3 27  1  0
 27 28  1  0
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 31 32  1  0
 31  2  1  0
 12  6  1  0
 15 10  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  1
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  1
 16 52  1  6
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  6
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  6
 32 76  1  0
M  END


  Mrv1652304202020002D          

 34 36  0  0  1  0            999 V2000
   13.7776  -11.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6355  -11.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6355   -6.5793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4161   -6.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6355   -7.4043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8976   -6.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4161   -7.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9210   -6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6724   -5.5437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9210   -7.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6355   -5.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066   -6.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066   -7.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1214   -4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4797   -5.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9210   -8.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7360   -4.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066   -9.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5432   -4.4193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2066   -9.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4920  -10.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9210  -10.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4920  -11.1168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9210  -11.1168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2066  -11.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6355   -9.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0681   -6.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7054   -8.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7996   -3.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0942   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9923   -3.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2486   -3.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6068   -3.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3825   -4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  6  0  0  0
 24  2  1  1  0  0  0
  3  4  1  0  0  0  0
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  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
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  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
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 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 18 20  2  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 29 19  1  0  0  0  0
 30 19  1  0  0  0  0
 19 31  1  6  0  0  0
 32 29  1  0  0  0  0
 33 29  1  0  0  0  0
 34 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006227

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O4/c1-18(13-15-28(6,32)26(3,4)31)23-11-12-24-20(8-7-14-27(23,24)5)9-10-21-16-22(29)17-25(30)19(21)2/h9-10,13,15,18,22-25,29-32H,2,7-8,11-12,14,16-17H2,1,3-6H3/b15-13+,20-9+,21-10-/t18-,22-,23-,24+,25+,27-,28-/m1/s1

> <INCHI_KEY>
KRGCLKZOZQUAFK-ABEKVIRTSA-N

> <FORMULA>
C28H44O4

> <MOLECULAR_WEIGHT>
444.6466

> <EXACT_MASS>
444.323959896

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
52.94837340032535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
3.350399861333333

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.323915753914449

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.370632167598409

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148134

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
133.49479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006227
     RDKit          3D
1-a,24R,25-Trihydroxyvitamin D2
 76 78  0  0  0  0  0  0  0  0999 V2000
   -4.1447   -0.7598   -2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965    0.0395   -1.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4001    0.0786   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274    0.2105    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    0.3405    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    0.4226    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687    0.3787    2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    0.6808    3.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -0.2456    3.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -0.4486    1.5781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1469   -1.8320    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    0.5475    0.7891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2328    0.2407   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    0.0388   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348   -0.0001    1.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7037   -0.8428    1.4057 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9897   -1.0232    2.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -0.1967    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.7438   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967   -0.0170   -0.7338 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5496    1.4611   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433   -0.2387    0.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454   -0.5192   -2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472   -0.2995   -3.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793    0.1940   -2.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3964   -1.8863   -2.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8096    0.0380    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7106    0.7613   -0.7728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6975    2.1164   -0.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3711    0.5548   -2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9488    0.8751   -2.5924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7771    0.4866   -3.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803   -1.3838   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9113   -0.7836   -3.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    0.2279    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    0.4378   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059    1.1577    2.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266   -0.5917    2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    1.7306    3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    0.7002    4.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    0.2415    3.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066   -1.2062    3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084   -1.8852    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658   -2.1355    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -2.6053    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    1.5494    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    1.1646   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   -0.6247   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171   -0.8911   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509    0.8647   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    1.0611    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105   -1.8270    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -1.6650    3.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -0.0574    3.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -1.5777    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304    0.7831    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023   -1.7131   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.6781   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7734    1.9889    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745    1.8945   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618   -0.2585    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    0.7070   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757   -1.0949   -3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -0.3324   -4.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166    1.0689   -3.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300    0.5713   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557   -0.5081   -3.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904   -2.0140   -2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1039   -1.0207    0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8561    0.5106    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7433    0.4012   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4573    2.6122   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6606   -0.4792   -2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0206    1.2235   -2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884    1.9508   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3990   -0.2832   -4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  1
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  3 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31  2  1  0
 12  6  1  0
 15 10  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  1
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  1
 16 52  1  6
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  6
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  6
 32 76  1  0
M  END

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  O   UNK     0      25.718 -21.521   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      31.053 -21.521   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      31.053 -12.281   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.510 -11.812   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.053 -13.821   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.409 -13.051   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.510 -14.291   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.719 -11.511   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.988 -10.348   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.719 -14.591   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.053 -10.741   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.386 -12.281   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.386 -13.821   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.960  -9.202   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.495 -10.031   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.719 -16.131   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.974  -8.567   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.386 -16.901   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.481  -8.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.386 -18.441   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.052 -19.211   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.719 -19.211   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.052 -20.751   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.719 -20.751   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.386 -21.521   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.053 -18.441   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      33.727 -11.621   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      31.183 -15.046   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      36.959  -6.786   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.509  -9.396   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      35.452  -7.103   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      35.931  -5.639   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      38.466  -6.468   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      38.047  -7.875   0.000  0.00  0.00           C+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3    4    5    8   11                                             
CONECT    4    3    6    9   27                                             
CONECT    5    3    7   10   28                                             
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   29   30   31                                             
CONECT   20   18   21   22                                                  
CONECT   21   20   23                                                       
CONECT   22   20   24   26                                                  
CONECT   23    1   21   25                                                  
CONECT   24    2   22   25                                                  
CONECT   25   23   24                                                       
CONECT   26   22                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29   19   32   33   34                                             
CONECT   30   19                                                            
CONECT   31   19                                                            
CONECT   32   29                                                            
CONECT   33   29                                                            
CONECT   34   29                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0006227
HETATM    1  C1  UNL     1      -4.145  -0.760  -2.056  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.097   0.040  -1.672  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.400   0.079  -0.249  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.427   0.210   0.615  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.010   0.341   0.203  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.060   0.423   1.118  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.469   0.379   2.539  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.221   0.681   3.326  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.065  -0.246   3.017  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.213  -0.449   1.578  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.147  -1.832   1.081  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.661   0.548   0.789  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.233   0.241  -0.596  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.270   0.039  -0.443  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.535  -0.000   1.069  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.704  -0.843   1.406  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.990  -1.023   2.848  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.915  -0.197   0.781  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.608  -0.744  -0.182  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.797  -0.017  -0.734  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.550   1.461  -0.815  1.00  0.00           C  
HETATM   22  O1  UNL     1       6.843  -0.239   0.151  1.00  0.00           O  
HETATM   23  C22 UNL     1       6.145  -0.519  -2.118  1.00  0.00           C  
HETATM   24  C23 UNL     1       5.047  -0.299  -3.105  1.00  0.00           C  
HETATM   25  C24 UNL     1       7.379   0.194  -2.592  1.00  0.00           C  
HETATM   26  O2  UNL     1       6.396  -1.886  -2.021  1.00  0.00           O  
HETATM   27  C25 UNL     1      -6.810   0.038   0.211  1.00  0.00           C  
HETATM   28  C26 UNL     1      -7.711   0.761  -0.773  1.00  0.00           C  
HETATM   29  O3  UNL     1      -7.698   2.116  -0.400  1.00  0.00           O  
HETATM   30  C27 UNL     1      -7.371   0.555  -2.203  1.00  0.00           C  
HETATM   31  C28 UNL     1      -5.949   0.875  -2.592  1.00  0.00           C  
HETATM   32  O4  UNL     1      -5.777   0.487  -3.913  1.00  0.00           O  
HETATM   33  H1  UNL     1      -3.580  -1.384  -1.422  1.00  0.00           H  
HETATM   34  H2  UNL     1      -3.911  -0.784  -3.111  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.633   0.228   1.682  1.00  0.00           H  
HETATM   36  H4  UNL     1      -2.682   0.438  -0.814  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.206   1.158   2.803  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.927  -0.592   2.819  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.923   1.731   3.032  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.448   0.700   4.404  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.829   0.241   3.477  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.307  -1.206   3.561  1.00  0.00           H  
HETATM   43  H11 UNL     1      -1.208  -1.885   0.755  1.00  0.00           H  
HETATM   44  H12 UNL     1       0.466  -2.135   0.208  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.035  -2.605   1.874  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.213   1.549   1.056  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.363   1.165  -1.223  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.727  -0.625  -1.056  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.617  -0.891  -0.927  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.851   0.865  -0.875  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.685   1.061   1.365  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.611  -1.827   0.931  1.00  0.00           H  
HETATM   53  H21 UNL     1       2.277  -1.665   3.396  1.00  0.00           H  
HETATM   54  H22 UNL     1       3.203  -0.057   3.378  1.00  0.00           H  
HETATM   55  H23 UNL     1       3.975  -1.578   2.917  1.00  0.00           H  
HETATM   56  H24 UNL     1       4.230   0.783   1.152  1.00  0.00           H  
HETATM   57  H25 UNL     1       4.302  -1.713  -0.554  1.00  0.00           H  
HETATM   58  H26 UNL     1       4.530   1.678  -1.170  1.00  0.00           H  
HETATM   59  H27 UNL     1       5.773   1.989   0.146  1.00  0.00           H  
HETATM   60  H28 UNL     1       6.274   1.895  -1.554  1.00  0.00           H  
HETATM   61  H29 UNL     1       6.562  -0.259   1.090  1.00  0.00           H  
HETATM   62  H30 UNL     1       4.585   0.707  -3.036  1.00  0.00           H  
HETATM   63  H31 UNL     1       4.276  -1.095  -3.105  1.00  0.00           H  
HETATM   64  H32 UNL     1       5.512  -0.332  -4.132  1.00  0.00           H  
HETATM   65  H33 UNL     1       7.117   1.069  -3.218  1.00  0.00           H  
HETATM   66  H34 UNL     1       7.930   0.571  -1.709  1.00  0.00           H  
HETATM   67  H35 UNL     1       8.056  -0.508  -3.161  1.00  0.00           H  
HETATM   68  H36 UNL     1       7.390  -2.014  -2.005  1.00  0.00           H  
HETATM   69  H37 UNL     1      -7.104  -1.021   0.318  1.00  0.00           H  
HETATM   70  H38 UNL     1      -6.856   0.511   1.208  1.00  0.00           H  
HETATM   71  H39 UNL     1      -8.743   0.401  -0.600  1.00  0.00           H  
HETATM   72  H40 UNL     1      -8.457   2.612  -0.750  1.00  0.00           H  
HETATM   73  H41 UNL     1      -7.661  -0.479  -2.482  1.00  0.00           H  
HETATM   74  H42 UNL     1      -8.021   1.224  -2.803  1.00  0.00           H  
HETATM   75  H43 UNL     1      -5.788   1.951  -2.462  1.00  0.00           H  
HETATM   76  H44 UNL     1      -6.399  -0.283  -4.111  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3   31
CONECT    3    4    4   27
CONECT    4    5   35
CONECT    5    6    6   36
CONECT    6    7   12
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   12   15
CONECT   11   43   44   45
CONECT   12   13   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51
CONECT   16   17   18   52
CONECT   17   53   54   55
CONECT   18   19   19   56
CONECT   19   20   57
CONECT   20   21   22   23
CONECT   21   58   59   60
CONECT   22   61
CONECT   23   24   25   26
CONECT   24   62   63   64
CONECT   25   65   66   67
CONECT   26   68
CONECT   27   28   69   70
CONECT   28   29   30   71
CONECT   29   72
CONECT   30   31   73   74
CONECT   31   32   75
CONECT   32   76
END

HMDB0006227
     RDKit          3D
1-a,24R,25-Trihydroxyvitamin D2
 76 78  0  0  0  0  0  0  0  0999 V2000
   -4.1447   -0.7598   -2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965    0.0395   -1.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4001    0.0786   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274    0.2105    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    0.3405    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    0.4226    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687    0.3787    2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    0.6808    3.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -0.2456    3.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -0.4486    1.5781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1469   -1.8320    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    0.5475    0.7891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2328    0.2407   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    0.0388   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348   -0.0001    1.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7037   -0.8428    1.4057 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9897   -1.0232    2.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -0.1967    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.7438   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967   -0.0170   -0.7338 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5496    1.4611   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433   -0.2387    0.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454   -0.5192   -2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472   -0.2995   -3.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793    0.1940   -2.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3964   -1.8863   -2.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8096    0.0380    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7106    0.7613   -0.7728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6975    2.1164   -0.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3711    0.5548   -2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9488    0.8751   -2.5924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7771    0.4866   -3.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803   -1.3838   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9113   -0.7836   -3.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    0.2279    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    0.4378   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059    1.1577    2.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266   -0.5917    2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    1.7306    3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    0.7002    4.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    0.2415    3.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066   -1.2062    3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084   -1.8852    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658   -2.1355    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -2.6053    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    1.5494    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    1.1646   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   -0.6247   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171   -0.8911   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509    0.8647   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    1.0611    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105   -1.8270    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -1.6650    3.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -0.0574    3.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -1.5777    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304    0.7831    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023   -1.7131   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.6781   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7734    1.9889    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745    1.8945   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618   -0.2585    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    0.7070   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757   -1.0949   -3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -0.3324   -4.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166    1.0689   -3.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300    0.5713   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557   -0.5081   -3.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904   -2.0140   -2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1039   -1.0207    0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8561    0.5106    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7433    0.4012   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4573    2.6122   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6606   -0.4792   -2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0206    1.2235   -2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884    1.9508   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3990   -0.2832   -4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  1
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  3 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31  2  1  0
 12  6  1  0
 15 10  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  1
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  1
 16 52  1  6
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  6
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  6
 32 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(24R)-1alpha,24,25-Trihydroxyergocalciferol	HMDB
(24R)-1alpha,24,25-Trihydroxyvitamin D2	HMDB
(5Z,7E,22E)-(1S,3R,24R)-9,10-Seco-5,7,10(19),22-ergostatetraene-1,3,24,25-tetrol	HMDB
1-alpha,24R,25-Trihydroxyvitamin D2	HMDB
1,24,25-Trihydroxyergocalciferol	HMDB
1,24,25-Trihydroxyvitamin D2	HMDB
(24R)-1a,24,25-Trihydroxyvitamin D2 / (24R)-1a,24,25-trihydroxyergocalciferol	HMDB
(24R)-1Α,24,25-trihydroxyvitamin D2 / (24R)-1α,24,25-trihydroxyergocalciferol	HMDB

Chemical Formula

C₂₈H₄₄O₄

Average Molecular Weight

444.6466

Monoisotopic Molecular Weight

444.323959896

IUPAC Name

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

Traditional Name

(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H44O4/c1-18(13-15-28(6,32)26(3,4)31)23-11-12-24-20(8-7-14-27(23,24)5)9-10-21-16-22(29)17-25(30)19(21)2/h9-10,13,15,18,22-25,29-32H,2,7-8,11-12,14,16-17H2,1,3-6H3/b15-13+,20-9+,21-10-/t18-,22-,23-,24+,25+,27-,28-/m1/s1

InChI Key

KRGCLKZOZQUAFK-ABEKVIRTSA-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

Vitamin D2 and derivatives (LMST03010051 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Turkey (FooDB: FOOD00494)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Anatidae (FooDB: FOOD00576)
Quail (FooDB: FOOD00541)
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)

Venison

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

Bovine

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	4.4	ALOGPS
logP	3.35	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.37	ChemAxon
pKa (Strongest Basic)	-2.8	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	5	ChemAxon
Refractivity	133.49 m³·mol⁻¹	ChemAxon
Polarizability	52.95 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	208.843	31661259
DarkChem	[M-H]-	203.621	31661259
DeepCCS	[M-2H]-	243.082	30932474
DeepCCS	[M+Na]+	216.946	30932474
AllCCS	[M+H]+	212.4	32859911
AllCCS	[M+H-H2O]+	210.4	32859911
AllCCS	[M+NH4]+	214.2	32859911
AllCCS	[M+Na]+	214.8	32859911
AllCCS	[M-H]-	211.9	32859911
AllCCS	[M+Na-2H]-	214.2	32859911
AllCCS	[M+HCOO]-	216.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-a,24R,25-Trihydroxyvitamin D2	C[C@H](\C=C\[C@@](C)(O)C(C)(O)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C	3993.1	Standard polar	33892256
1-a,24R,25-Trihydroxyvitamin D2	C[C@H](\C=C\[C@@](C)(O)C(C)(O)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C	3500.9	Standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2	C[C@H](\C=C\[C@@](C)(O)C(C)(O)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C	3649.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-a,24R,25-Trihydroxyvitamin D2,1TMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O[Si](C)(C)C)C(C)(C)O)C[C@@H](O)C[C@@H]1O	3667.7	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,1TMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O)C(C)(C)O[Si](C)(C)C)C[C@@H](O)C[C@@H]1O	3650.5	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,1TMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O)C(C)(C)O)C[C@@H](O[Si](C)(C)C)C[C@@H]1O	3603.7	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,1TMS,isomer #4	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O)C(C)(C)O)C[C@@H](O)C[C@@H]1O[Si](C)(C)C	3597.1	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,2TMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C[C@@H](O)C[C@@H]1O	3683.5	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,2TMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O[Si](C)(C)C)C(C)(C)O)C[C@@H](O[Si](C)(C)C)C[C@@H]1O	3575.8	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,2TMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O[Si](C)(C)C)C(C)(C)O)C[C@@H](O)C[C@@H]1O[Si](C)(C)C	3562.9	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,2TMS,isomer #4	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O)C(C)(C)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@@H]1O	3572.3	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,2TMS,isomer #5	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O)C(C)(C)O[Si](C)(C)C)C[C@@H](O)C[C@@H]1O[Si](C)(C)C	3562.5	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,2TMS,isomer #6	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O)C(C)(C)O)C[C@@H](O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3489.5	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,3TMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@@H]1O	3590.5	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,3TMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C[C@@H](O)C[C@@H]1O[Si](C)(C)C	3566.4	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,3TMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O[Si](C)(C)C)C(C)(C)O)C[C@@H](O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3480.9	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,3TMS,isomer #4	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O)C(C)(C)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3478.4	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,4TMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3496.4	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,1TBDMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C[C@@H](O)C[C@@H]1O	3899.3	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,1TBDMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C[C@@H](O)C[C@@H]1O	3885.7	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,1TBDMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O)C(C)(C)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O	3809.4	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,1TBDMS,isomer #4	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O)C(C)(C)O)C[C@@H](O)C[C@@H]1O[Si](C)(C)C(C)(C)C	3789.2	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,2TBDMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C[C@@H](O)C[C@@H]1O	4154.9	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,2TBDMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O	4025.8	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,2TBDMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C[C@@H](O)C[C@@H]1O[Si](C)(C)C(C)(C)C	3992.7	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,2TBDMS,isomer #4	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O	4024.0	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,2TBDMS,isomer #5	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C[C@@H](O)C[C@@H]1O[Si](C)(C)C(C)(C)C	3991.7	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,2TBDMS,isomer #6	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O)C(C)(C)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	3888.8	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,3TBDMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O	4291.9	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,3TBDMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C[C@@H](O)C[C@@H]1O[Si](C)(C)C(C)(C)C	4245.8	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,3TBDMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	4123.7	Semi standard non polar	33892256
1-a,24R,25-Trihydroxyvitamin D2,3TBDMS,isomer #4	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	4121.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-a,24R,25-Trihydroxyvitamin D2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-7029800000-43c6234d3e656296a1b6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-a,24R,25-Trihydroxyvitamin D2 GC-MS (3 TMS) - 70eV, Positive	splash10-000t-4500239000-0e3ca1deb7889de812d2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-a,24R,25-Trihydroxyvitamin D2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-a,24R,25-Trihydroxyvitamin 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 - 1-a,24R,25-Trihydroxyvitamin D2 10V, Positive-QTOF	splash10-056r-0103900000-067d5d23ea26f466bf5d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-a,24R,25-Trihydroxyvitamin D2 20V, Positive-QTOF	splash10-0a6r-0429500000-69efc694ba58cb419b89	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-a,24R,25-Trihydroxyvitamin D2 40V, Positive-QTOF	splash10-0629-2869300000-930214312165d85c4365	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-a,24R,25-Trihydroxyvitamin D2 10V, Negative-QTOF	splash10-0006-0000900000-110d72ce2473020c6e5b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-a,24R,25-Trihydroxyvitamin D2 20V, Negative-QTOF	splash10-016u-0009500000-81a9ee0dd2187b54fac2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-a,24R,25-Trihydroxyvitamin D2 40V, Negative-QTOF	splash10-0f79-9606400000-89f03acf9363d9fc866b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-a,24R,25-Trihydroxyvitamin D2 10V, Positive-QTOF	splash10-05p9-0190500000-d24d16d15f07a8f79302	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-a,24R,25-Trihydroxyvitamin D2 20V, Positive-QTOF	splash10-014r-0192200000-cd17b1d2f071ca718665	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-a,24R,25-Trihydroxyvitamin D2 40V, Positive-QTOF	splash10-000i-3982000000-8ec0ccf910b01083d65d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-a,24R,25-Trihydroxyvitamin D2 10V, Negative-QTOF	splash10-0006-0000900000-acb02db005364f8f10b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-a,24R,25-Trihydroxyvitamin D2 20V, Negative-QTOF	splash10-0f6x-4905800000-e3d866c123903cdcb502	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-a,24R,25-Trihydroxyvitamin D2 40V, Negative-QTOF	splash10-014i-1319400000-8f896636eeaea36b25ab	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane
Mitochondria

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

FDB112230

KNApSAcK ID

Not Available

Chemspider ID

7826193

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

2290317

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9547253

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

1A2425THVITD2

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Reddy GS, Tserng KY: Isolation and identification of 1,24,25-trihydroxyvitamin D2, 1,24,25,28-tetrahydroxyvitamin D2, and 1,24,25,26-tetrahydroxyvitamin D2: new metabolites of 1,25-dihydroxyvitamin D2 produced in rat kidney. Biochemistry. 1986 Sep 9;25(18):5328-36. [PubMed:3490274 ]

Showing metabocard for 1-a,24R,25-Trihydroxyvitamin D2 (HMDB0006227)

MOL for HMDB0006227 (1-a,24R,25-Trihydroxyvitamin D2)

3D MOL for HMDB0006227 (1-a,24R,25-Trihydroxyvitamin D2)

3D SDF for HMDB0006227 (1-a,24R,25-Trihydroxyvitamin D2)

3D-SDF for HMDB0006227 (1-a,24R,25-Trihydroxyvitamin D2)

PDB for HMDB0006227 (1-a,24R,25-Trihydroxyvitamin D2)

3D PDB for HMDB0006227 (1-a,24R,25-Trihydroxyvitamin D2)

SMILES for HMDB0006227 (1-a,24R,25-Trihydroxyvitamin D2)

INCHI for HMDB0006227 (1-a,24R,25-Trihydroxyvitamin D2)

Structure for HMDB0006227 (1-a,24R,25-Trihydroxyvitamin D2)

3D Structure for HMDB0006227 (1-a,24R,25-Trihydroxyvitamin D2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra