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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:30:09 UTC

Update Date

2022-03-07 03:17:58 UTC

HMDB ID

HMDB0062686

Secondary Accession Numbers

HMDB62686

Metabolite Identification

Common Name

1alpha,23(S),25-trihydroxyvitamin D3

Description

1alpha,23(S),25-trihydroxyvitamin D3, also known as 1,23,25-Trihydroxycholecalciferol or 1alpha,23S,25-(OH)3D3, is classified as a vitamin d or a Vitamin D derivative. Vitamin Ds are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. 1alpha,23(S),25-trihydroxyvitamin D3 is considered to be practically insoluble (in water) and relatively neutral. 1alpha,23(S),25-trihydroxyvitamin D3 is a secosteroid lipid molecule

Structure

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


  Mrv1652303231706302D          

 39 41  0  0  1  0            999 V2000
    4.7079    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4782   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2789    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9650   -0.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3319   -0.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2700   -1.8242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539   -3.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835   -2.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  1  0  0  0
 17 18  1  1  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  2 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  6  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END

HMDB0062686
     RDKit          3D
1alpha,23(S),25-trihydroxyvitamin D3
 75 77  0  0  0  0  0  0  0  0999 V2000
   -3.2803   -2.5111    2.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -2.0396    2.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905   -0.5960    2.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330    0.1396    1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418   -0.4441    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377    0.2944    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    1.7568    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734    2.5375   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711    1.8708   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    0.5096   -0.6349 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6106    0.5099    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -0.2981   -0.6805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6304   -1.6408   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -1.7161   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -0.3488   -1.5758 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3050    0.0046   -1.9208 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8137   -1.0645   -2.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754    0.1265   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521    0.4898   -1.3186 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4568    0.5611   -0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014    1.8269   -2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.1595   -2.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674    1.1160   -3.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    2.1690   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    3.4501   -3.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684   -0.0457    3.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9987   -0.8502    3.2652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6027   -0.4187    2.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8638   -2.3229    3.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -2.9142    2.5864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4198   -4.1979    3.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -3.6171    2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -1.9207    2.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265    1.2208    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -1.5045    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    2.0520   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176    2.1107    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    3.5244   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    2.7330    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    2.4601   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    1.8088   -2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944    0.3609    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -0.3135    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642    1.4655    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.3325   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -1.7360    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -2.4826   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688   -1.9676   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631   -2.5072   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305   -0.3618   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    0.9483   -2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -2.0473   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -0.7404   -3.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335   -1.1759   -3.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103    0.9385   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -0.8117   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253   -0.3469   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4407   -0.3786    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110    1.9413   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314    2.5942   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7230    0.1734   -2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661    0.9465   -4.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5943    1.4020   -3.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0016    2.7106   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4789    1.1638   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7687    2.7703   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436    4.0599   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667    0.0240    4.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9753    0.9962    3.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7375   -0.5576    4.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4329   -1.1373    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8078   -2.7588    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8133   -2.7010    4.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854   -3.0428    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597   -4.0770    4.0518 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  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  3 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30  2  1  0
 12  6  1  0
 15 10  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  6
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  6
 16 51  1  6
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  6
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  1
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  6
 31 75  1  0
M  END


  Mrv1652303231706302D          

 39 41  0  0  1  0            999 V2000
    4.7079    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4782   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2789    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9650   -0.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3319   -0.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2700   -1.8242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539   -3.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835   -2.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  1  0  0  0
 17 18  1  1  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  2 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  6  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062686

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21-25,28-31H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22+,23-,24+,25+,27-/m1/s1

> <INCHI_KEY>
NHRGJVVEKNHIIE-KWJCNBFNSA-N

> <FORMULA>
C27H44O4

> <MOLECULAR_WEIGHT>
432.645

> <EXACT_MASS>
432.323959897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.9902360136189

> <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,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
2.8912284636666667

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.866007296502023

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.281981649953106

> <JCHEM_PKA_STRONGEST_BASIC>
-2.662036403355949

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
128.1584

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062686
     RDKit          3D
1alpha,23(S),25-trihydroxyvitamin D3
 75 77  0  0  0  0  0  0  0  0999 V2000
   -3.2803   -2.5111    2.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -2.0396    2.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905   -0.5960    2.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330    0.1396    1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418   -0.4441    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377    0.2944    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    1.7568    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734    2.5375   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711    1.8708   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    0.5096   -0.6349 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6106    0.5099    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -0.2981   -0.6805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6304   -1.6408   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -1.7161   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -0.3488   -1.5758 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3050    0.0046   -1.9208 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8137   -1.0645   -2.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754    0.1265   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521    0.4898   -1.3186 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4568    0.5611   -0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014    1.8269   -2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.1595   -2.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674    1.1160   -3.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    2.1690   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    3.4501   -3.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684   -0.0457    3.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9987   -0.8502    3.2652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6027   -0.4187    2.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8638   -2.3229    3.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -2.9142    2.5864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4198   -4.1979    3.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -3.6171    2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -1.9207    2.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265    1.2208    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -1.5045    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    2.0520   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176    2.1107    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    3.5244   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    2.7330    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    2.4601   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    1.8088   -2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944    0.3609    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -0.3135    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642    1.4655    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.3325   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -1.7360    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -2.4826   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688   -1.9676   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631   -2.5072   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305   -0.3618   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    0.9483   -2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -2.0473   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -0.7404   -3.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335   -1.1759   -3.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103    0.9385   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -0.8117   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253   -0.3469   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4407   -0.3786    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110    1.9413   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314    2.5942   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7230    0.1734   -2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661    0.9465   -4.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5943    1.4020   -3.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0016    2.7106   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4789    1.1638   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7687    2.7703   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436    4.0599   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667    0.0240    4.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9753    0.9962    3.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7375   -0.5576    4.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4329   -1.1373    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8078   -2.7588    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8133   -2.7010    4.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854   -3.0428    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597   -4.0770    4.0518 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  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  3 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30  2  1  0
 12  6  1  0
 15 10  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  6
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  6
 16 51  1  6
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  6
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  1
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  6
 31 75  1  0
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0       8.788   3.850   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       4.787   4.620   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.626  -1.532   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       6.121   0.770   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       1.801  -0.717   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       4.353  -1.620   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       3.877  -3.085   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.340  -2.261   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.864  -3.725   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       2.371  -3.405   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0       1.895  -4.870   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.642  -4.046   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.118  -5.510   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.594  -6.975   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.347  -5.986   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.583  -5.034   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.788   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.788   8.470   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       8.788  10.010   0.000  0.00  0.00           H+0
HETATM   33  O   UNK     0      10.122   9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.454   9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.121   8.470   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0       4.787   7.700   0.000  0.00  0.00           H+0
HETATM   37  O   UNK     0       4.787   9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.121   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.787   6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   15                                             
CONECT   10    9                                                            
CONECT   11    9    5   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29    2   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   29   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

COMPND    HMDB0062686
HETATM    1  C1  UNL     1      -3.280  -2.511   2.744  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.507  -2.040   2.641  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.691  -0.596   2.645  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.933   0.140   1.850  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.942  -0.444   0.968  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.138   0.294   0.202  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.272   1.757   0.270  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.073   2.537  -0.150  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.171   1.871  -1.153  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.169   0.510  -0.635  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.611   0.510   0.781  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.152  -0.298  -0.681  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.630  -1.641  -0.280  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.721  -1.716  -0.969  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.931  -0.349  -1.576  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.305   0.005  -1.921  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.814  -1.064  -2.906  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.275   0.127  -0.812  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.652   0.490  -1.319  1.00  0.00           C  
HETATM   20  O1  UNL     1       5.457   0.561  -0.153  1.00  0.00           O  
HETATM   21  C20 UNL     1       4.701   1.827  -2.015  1.00  0.00           C  
HETATM   22  C21 UNL     1       6.086   2.160  -2.504  1.00  0.00           C  
HETATM   23  C22 UNL     1       6.567   1.116  -3.488  1.00  0.00           C  
HETATM   24  C23 UNL     1       7.105   2.169  -1.364  1.00  0.00           C  
HETATM   25  O2  UNL     1       6.143   3.450  -3.049  1.00  0.00           O  
HETATM   26  C24 UNL     1      -5.768  -0.046   3.521  1.00  0.00           C  
HETATM   27  C25 UNL     1      -6.999  -0.850   3.265  1.00  0.00           C  
HETATM   28  O3  UNL     1      -7.603  -0.419   2.065  1.00  0.00           O  
HETATM   29  C26 UNL     1      -6.864  -2.323   3.327  1.00  0.00           C  
HETATM   30  C27 UNL     1      -5.692  -2.914   2.586  1.00  0.00           C  
HETATM   31  O4  UNL     1      -5.420  -4.198   3.093  1.00  0.00           O  
HETATM   32  H1  UNL     1      -3.213  -3.617   2.729  1.00  0.00           H  
HETATM   33  H2  UNL     1      -2.407  -1.921   2.869  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.126   1.221   1.918  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.820  -1.505   0.807  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.127   2.052  -0.410  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.518   2.111   1.300  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.444   3.524  -0.514  1.00  0.00           H  
HETATM   39  H8  UNL     1      -0.454   2.733   0.775  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.770   2.460  -1.185  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.662   1.809  -2.144  1.00  0.00           H  
HETATM   42  H11 UNL     1      -0.294   0.361   1.443  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.300  -0.313   1.061  1.00  0.00           H  
HETATM   44  H13 UNL     1       1.064   1.465   1.137  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.429  -0.333  -1.745  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.522  -1.736   0.830  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.248  -2.483  -0.612  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.469  -1.968  -0.196  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.763  -2.507  -1.736  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.330  -0.362  -2.536  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.292   0.948  -2.505  1.00  0.00           H  
HETATM   52  H21 UNL     1       2.888  -2.047  -2.400  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.733  -0.740  -3.421  1.00  0.00           H  
HETATM   54  H23 UNL     1       2.034  -1.176  -3.690  1.00  0.00           H  
HETATM   55  H24 UNL     1       3.010   0.939  -0.096  1.00  0.00           H  
HETATM   56  H25 UNL     1       3.403  -0.812  -0.224  1.00  0.00           H  
HETATM   57  H26 UNL     1       5.025  -0.347  -1.903  1.00  0.00           H  
HETATM   58  H27 UNL     1       5.441  -0.379   0.215  1.00  0.00           H  
HETATM   59  H28 UNL     1       4.011   1.941  -2.849  1.00  0.00           H  
HETATM   60  H29 UNL     1       4.431   2.594  -1.257  1.00  0.00           H  
HETATM   61  H30 UNL     1       6.723   0.173  -2.899  1.00  0.00           H  
HETATM   62  H31 UNL     1       5.866   0.947  -4.323  1.00  0.00           H  
HETATM   63  H32 UNL     1       7.594   1.402  -3.817  1.00  0.00           H  
HETATM   64  H33 UNL     1       8.002   2.711  -1.782  1.00  0.00           H  
HETATM   65  H34 UNL     1       7.479   1.164  -1.118  1.00  0.00           H  
HETATM   66  H35 UNL     1       6.769   2.770  -0.513  1.00  0.00           H  
HETATM   67  H36 UNL     1       5.844   4.060  -2.312  1.00  0.00           H  
HETATM   68  H37 UNL     1      -5.467   0.024   4.563  1.00  0.00           H  
HETATM   69  H38 UNL     1      -5.975   0.996   3.155  1.00  0.00           H  
HETATM   70  H39 UNL     1      -7.737  -0.558   4.069  1.00  0.00           H  
HETATM   71  H40 UNL     1      -7.433  -1.137   1.400  1.00  0.00           H  
HETATM   72  H41 UNL     1      -7.808  -2.759   2.899  1.00  0.00           H  
HETATM   73  H42 UNL     1      -6.813  -2.701   4.377  1.00  0.00           H  
HETATM   74  H43 UNL     1      -5.985  -3.043   1.528  1.00  0.00           H  
HETATM   75  H44 UNL     1      -5.160  -4.077   4.052  1.00  0.00           H  
CONECT    1    2    2   32   33
CONECT    2    3   30
CONECT    3    4    4   26
CONECT    4    5   34
CONECT    5    6    6   35
CONECT    6    7   12
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   12   15
CONECT   11   42   43   44
CONECT   12   13   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50
CONECT   16   17   18   51
CONECT   17   52   53   54
CONECT   18   19   55   56
CONECT   19   20   21   57
CONECT   20   58
CONECT   21   22   59   60
CONECT   22   23   24   25
CONECT   23   61   62   63
CONECT   24   64   65   66
CONECT   25   67
CONECT   26   27   68   69
CONECT   27   28   29   70
CONECT   28   71
CONECT   29   30   72   73
CONECT   30   31   74
CONECT   31   75
END

HMDB0062686
     RDKit          3D
1alpha,23(S),25-trihydroxyvitamin D3
 75 77  0  0  0  0  0  0  0  0999 V2000
   -3.2803   -2.5111    2.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -2.0396    2.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905   -0.5960    2.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330    0.1396    1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418   -0.4441    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377    0.2944    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    1.7568    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734    2.5375   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711    1.8708   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    0.5096   -0.6349 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6106    0.5099    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -0.2981   -0.6805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6304   -1.6408   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -1.7161   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -0.3488   -1.5758 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3050    0.0046   -1.9208 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8137   -1.0645   -2.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754    0.1265   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521    0.4898   -1.3186 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4568    0.5611   -0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014    1.8269   -2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.1595   -2.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674    1.1160   -3.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    2.1690   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    3.4501   -3.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684   -0.0457    3.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9987   -0.8502    3.2652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6027   -0.4187    2.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8638   -2.3229    3.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -2.9142    2.5864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4198   -4.1979    3.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -3.6171    2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -1.9207    2.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265    1.2208    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -1.5045    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    2.0520   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176    2.1107    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    3.5244   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    2.7330    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    2.4601   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    1.8088   -2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944    0.3609    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -0.3135    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642    1.4655    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.3325   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -1.7360    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -2.4826   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688   -1.9676   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631   -2.5072   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305   -0.3618   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    0.9483   -2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -2.0473   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -0.7404   -3.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335   -1.1759   -3.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103    0.9385   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -0.8117   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253   -0.3469   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4407   -0.3786    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110    1.9413   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314    2.5942   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7230    0.1734   -2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661    0.9465   -4.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5943    1.4020   -3.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0016    2.7106   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4789    1.1638   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7687    2.7703   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436    4.0599   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667    0.0240    4.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9753    0.9962    3.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7375   -0.5576    4.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4329   -1.1373    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8078   -2.7588    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8133   -2.7010    4.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854   -3.0428    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597   -4.0770    4.0518 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  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  3 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30  2  1  0
 12  6  1  0
 15 10  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  6
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  6
 16 51  1  6
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  6
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  1
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  6
 31 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,23,25-Trihydroxycholecalciferol	ChEBI
1,23,25-Trihydroxyvitamin D3	ChEBI
1alpha,23S,25-(OH)3D3	ChEBI
1alpha,23S,25-Trihydroxy vitamin D3	ChEBI
1alpha,23S,25-Trihydroxycholecalciferol	ChEBI
1a,23S,25-(OH)3D3	Generator
1Α,23S,25-(OH)3D3	Generator
1a,23S,25-Trihydroxy vitamin D3	Generator
1Α,23S,25-trihydroxy vitamin D3	Generator
1a,23S,25-Trihydroxycholecalciferol	Generator
1Α,23S,25-trihydroxycholecalciferol	Generator
1a,23(S),25-Trihydroxyvitamin D3	Generator
1Α,23(S),25-trihydroxyvitamin D3	Generator

Chemical Formula

C₂₇H₄₄O₄

Average Molecular Weight

432.645

Monoisotopic Molecular Weight

432.323959897

IUPAC Name

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

CAS Registry Number

86701-33-9

SMILES

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

InChI Identifier

InChI=1S/C27H44O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21-25,28-31H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22+,23-,24+,25+,27-/m1/s1

InChI Key

NHRGJVVEKNHIIE-KWJCNBFNSA-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 D3 and derivatives (LMST03020292 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.02 g/l	ALOGPS
LogP	4.18	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.18	ALOGPS
logP	2.89	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	14.28	ChemAxon
pKa (Strongest Basic)	-2.7	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	6	ChemAxon
Refractivity	128.16 m³·mol⁻¹	ChemAxon
Polarizability	51.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.152	31661259
DarkChem	[M-H]-	201.43	31661259
DeepCCS	[M+H]+	209.618	30932474
DeepCCS	[M-H]-	207.836	30932474
DeepCCS	[M-2H]-	241.871	30932474
DeepCCS	[M+Na]+	215.748	30932474
AllCCS	[M+H]+	211.4	32859911
AllCCS	[M+H-H2O]+	209.5	32859911
AllCCS	[M+NH4]+	213.3	32859911
AllCCS	[M+Na]+	213.8	32859911
AllCCS	[M-H]-	209.0	32859911
AllCCS	[M+Na-2H]-	211.2	32859911
AllCCS	[M+HCOO]-	213.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1alpha,23(S),25-trihydroxyvitamin D3	[H]\C(\C(\[H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)C[C@]([H])(O)CC(C)(C)O)=C1/C[C@@]([H])(O)C[C@]([H])(O)C1=C	4196.6	Standard polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3	[H]\C(\C(\[H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)C[C@]([H])(O)CC(C)(C)O)=C1/C[C@@]([H])(O)C[C@]([H])(O)C1=C	3365.7	Standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3	[H]\C(\C(\[H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)C[C@]([H])(O)CC(C)(C)O)=C1/C[C@@]([H])(O)C[C@]([H])(O)C1=C	3622.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1alpha,23(S),25-trihydroxyvitamin D3,1TMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H](CC(C)(C)O)O[Si](C)(C)C)C[C@@H](O)C[C@@H]1O	3523.1	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,1TMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H](O)CC(C)(C)O[Si](C)(C)C)C[C@@H](O)C[C@@H]1O	3620.9	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,1TMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H](O)CC(C)(C)O)C[C@@H](O[Si](C)(C)C)C[C@@H]1O	3537.3	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,1TMS,isomer #4	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H](O)CC(C)(C)O)C[C@@H](O)C[C@@H]1O[Si](C)(C)C	3544.7	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,2TMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H](CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C[C@@H](O)C[C@@H]1O	3607.7	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,2TMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H](CC(C)(C)O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@@H]1O	3412.5	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,2TMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H](CC(C)(C)O)O[Si](C)(C)C)C[C@@H](O)C[C@@H]1O[Si](C)(C)C	3415.0	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,2TMS,isomer #4	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H](O)CC(C)(C)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@@H]1O	3551.1	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,2TMS,isomer #5	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H](O)CC(C)(C)O[Si](C)(C)C)C[C@@H](O)C[C@@H]1O[Si](C)(C)C	3549.4	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,2TMS,isomer #6	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H](O)CC(C)(C)O)C[C@@H](O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3456.6	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,3TMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H](CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@@H]1O	3531.8	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,3TMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H](CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C[C@@H](O)C[C@@H]1O[Si](C)(C)C	3524.1	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,3TMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H](CC(C)(C)O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3365.8	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,3TMS,isomer #4	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H](O)CC(C)(C)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3498.1	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,4TMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H](CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3497.2	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,1TBDMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H](CC(C)(C)O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)C[C@@H]1O	3747.5	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,1TBDMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H](O)CC(C)(C)O[Si](C)(C)C(C)(C)C)C[C@@H](O)C[C@@H]1O	3842.1	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,1TBDMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H](O)CC(C)(C)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O	3729.4	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,1TBDMS,isomer #4	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H](O)CC(C)(C)O)C[C@@H](O)C[C@@H]1O[Si](C)(C)C(C)(C)C	3724.2	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,2TBDMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H](CC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@@H](O)C[C@@H]1O	4064.6	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,2TBDMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H](CC(C)(C)O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O	3866.3	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,2TBDMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H](CC(C)(C)O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)C[C@@H]1O[Si](C)(C)C(C)(C)C	3844.9	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,2TBDMS,isomer #4	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H](O)CC(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	3983.2	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,2TBDMS,isomer #5	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H](O)CC(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	3957.1	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,2TBDMS,isomer #6	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H](O)CC(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	3846.9	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,3TBDMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H](CC(C)(C)O[Si](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	4198.2	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,3TBDMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H](CC(C)(C)O[Si](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	4170.4	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,3TBDMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H](CC(C)(C)O)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	3986.1	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,3TBDMS,isomer #4	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H](O)CC(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	4112.7	Semi standard non polar	33892256
1alpha,23(S),25-trihydroxyvitamin D3,4TBDMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H](CC(C)(C)O[Si](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[Si](C)(C)C(C)(C)C	4320.0	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 - 1alpha,23(S),25-trihydroxyvitamin D3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-6019800000-0f8c67a1784e703d776d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1alpha,23(S),25-trihydroxyvitamin D3 GC-MS (3 TMS) - 70eV, Positive	splash10-001i-1312049000-6b5fb252deed152dcc22	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1alpha,23(S),25-trihydroxyvitamin D3 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1alpha,23(S),25-trihydroxyvitamin D3 10V, Positive-QTOF	splash10-00kb-0009500000-779e84d607905aacea9c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1alpha,23(S),25-trihydroxyvitamin D3 20V, Positive-QTOF	splash10-0002-1129100000-0a67fb839d2625848bd6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1alpha,23(S),25-trihydroxyvitamin D3 40V, Positive-QTOF	splash10-01ot-3269100000-5c73cab141fa0197bfd0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1alpha,23(S),25-trihydroxyvitamin D3 10V, Negative-QTOF	splash10-01q9-1004900000-2c990eed45d1c67066e9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1alpha,23(S),25-trihydroxyvitamin D3 20V, Negative-QTOF	splash10-08mi-5008900000-6220b6de3f4e17dfc90a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1alpha,23(S),25-trihydroxyvitamin D3 40V, Negative-QTOF	splash10-00di-9002000000-4c3b6aabb62598babf8a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1alpha,23(S),25-trihydroxyvitamin D3 10V, Positive-QTOF	splash10-014m-0259300000-c5a093ab5ad176bb98a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1alpha,23(S),25-trihydroxyvitamin D3 20V, Positive-QTOF	splash10-014i-1292000000-8d11ef31cf1eed620a82	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1alpha,23(S),25-trihydroxyvitamin D3 40V, Positive-QTOF	splash10-0229-2960000000-1e2149e28833bcc2516b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1alpha,23(S),25-trihydroxyvitamin D3 10V, Negative-QTOF	splash10-001i-0000900000-921ced0d4b4990cc1e40	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1alpha,23(S),25-trihydroxyvitamin D3 20V, Negative-QTOF	splash10-06si-1303900000-ce57affc7cb1983ceac6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1alpha,23(S),25-trihydroxyvitamin D3 40V, Negative-QTOF	splash10-004i-2706900000-748713f76713de2ca17b	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9547450

PDB ID

Not Available

ChEBI ID

90970

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 1alpha,23(S),25-trihydroxyvitamin D3 (HMDB0062686)

MOL for HMDB0062686 (1alpha,23(S),25-trihydroxyvitamin D3)

3D MOL for HMDB0062686 (1alpha,23(S),25-trihydroxyvitamin D3)

3D SDF for HMDB0062686 (1alpha,23(S),25-trihydroxyvitamin D3)

3D-SDF for HMDB0062686 (1alpha,23(S),25-trihydroxyvitamin D3)

PDB for HMDB0062686 (1alpha,23(S),25-trihydroxyvitamin D3)

3D PDB for HMDB0062686 (1alpha,23(S),25-trihydroxyvitamin D3)

SMILES for HMDB0062686 (1alpha,23(S),25-trihydroxyvitamin D3)

INCHI for HMDB0062686 (1alpha,23(S),25-trihydroxyvitamin D3)

Structure for HMDB0062686 (1alpha,23(S),25-trihydroxyvitamin D3)

3D Structure for HMDB0062686 (1alpha,23(S),25-trihydroxyvitamin D3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra