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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:56:47 UTC

Update Date

2022-03-07 03:17:39 UTC

HMDB ID

HMDB0060129

Secondary Accession Numbers

HMDB60129

Metabolite Identification

Common Name

24-Oxo-1alpha,23,25-trihydroxyvitamin D3

Description

24-Oxo-1alpha,23,25-trihydroxyvitamin D3 belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. 24-Oxo-1alpha,23,25-trihydroxyvitamin D3 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05091313562D          

 32 34  0  0  0  0            999 V2000
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -0.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 16  1  1  6  0  0  0
 16 13  1  0  0  0  0
 17  2  2  0  0  0  0
 18  7  1  0  0  0  0
 18  8  2  0  0  0  0
 19  9  2  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  1  0  0  0
 22 11  1  1  0  0  0
 22 18  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24 13  1  0  0  0  0
 25 24  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  1  0  0  0
 27 12  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 20 28  1  1  0  0  0
 23 29  1  6  0  0  0
 24 30  1  1  0  0  0
 31 25  2  0  0  0  0
 32 26  1  0  0  0  0
M  END

HMDB0060129
     RDKit          3D
24-Oxo-1alpha,23,25-trihydroxyvitamin D3
 74 76  0  0  0  0  0  0  0  0999 V2000
   -5.6281    1.2318   -2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276    0.8695   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8863    0.3973   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -0.1988   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114   -0.6934    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -1.2811   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -1.4316   -1.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -2.1546   -2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -1.5084   -1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -1.0573   -0.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3451    0.3818   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -1.8315    0.2817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4666   -1.5462    1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -1.6868    2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -1.5638    0.7419 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0693   -0.9111    0.9028 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0145    0.4932    1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -1.0331   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107   -0.5205   -0.4880 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5306   -0.8935   -1.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    0.9436   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    1.5504   -1.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443    1.6581    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4935    2.1267   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788    2.8737    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4824    0.8135    1.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0456    0.5826    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4799    0.6898    1.5898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5481    1.1116    2.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2437    1.6291    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3162    0.9315   -0.6821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8464   -0.3368   -0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4084    1.5914   -3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150    1.1929   -2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126   -0.3208   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577   -0.5811    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -0.5047   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033   -2.1692   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -3.2162   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430   -2.2100   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -2.2504   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -0.6160   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    1.0425   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    0.7881    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    0.5242   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -2.9233    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -2.3060    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202   -0.5434    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -2.7153    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -0.9879    2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -2.6347    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -1.5166    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    0.6967    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    0.6594    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    1.2166    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -0.5351   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.1271   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693   -1.0303    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285   -1.8620   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9863    2.6699    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0526    1.2092   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    2.7229   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191    3.7952    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895    3.0509    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315    2.7140    1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4425    0.7930    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6781   -0.3857    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446    1.4192    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0035   -0.3038    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8999    0.4270    3.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2351    1.8804    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6177    2.5349    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9840    1.5494   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7182   -0.3741   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 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  6
 16 52  1  1
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  1
 20 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  1
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  6
 32 74  1  0
M  END


  Mrv0541 05091313562D          

 32 34  0  0  0  0            999 V2000
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -0.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 16  1  1  6  0  0  0
 16 13  1  0  0  0  0
 17  2  2  0  0  0  0
 18  7  1  0  0  0  0
 18  8  2  0  0  0  0
 19  9  2  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  1  0  0  0
 22 11  1  1  0  0  0
 22 18  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24 13  1  0  0  0  0
 25 24  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  1  0  0  0
 27 12  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 20 28  1  1  0  0  0
 23 29  1  6  0  0  0
 24 30  1  1  0  0  0
 31 25  2  0  0  0  0
 32 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060129

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O5/c1-16(13-24(30)25(31)26(3,4)32)21-10-11-22-18(7-6-12-27(21,22)5)8-9-19-14-20(28)15-23(29)17(19)2/h8-9,16,20-24,28-30,32H,2,6-7,10-15H2,1,3-5H3/b18-8+,19-9+/t16-,20-,21-,22+,23+,24-,27-/m1/s1

> <INCHI_KEY>
ARRIBDAUGOLZSJ-VWPGOWEMSA-N

> <FORMULA>
C27H42O5

> <MOLECULAR_WEIGHT>
446.6194

> <EXACT_MASS>
446.303224454

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.53445422053427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.9682991746666656

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.716650106931922

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.060758612012883

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148134

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
128.56389999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060129
     RDKit          3D
24-Oxo-1alpha,23,25-trihydroxyvitamin D3
 74 76  0  0  0  0  0  0  0  0999 V2000
   -5.6281    1.2318   -2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276    0.8695   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8863    0.3973   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -0.1988   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114   -0.6934    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -1.2811   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -1.4316   -1.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -2.1546   -2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -1.5084   -1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -1.0573   -0.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3451    0.3818   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -1.8315    0.2817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4666   -1.5462    1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -1.6868    2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -1.5638    0.7419 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0693   -0.9111    0.9028 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0145    0.4932    1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -1.0331   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107   -0.5205   -0.4880 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5306   -0.8935   -1.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    0.9436   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    1.5504   -1.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443    1.6581    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4935    2.1267   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788    2.8737    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4824    0.8135    1.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0456    0.5826    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4799    0.6898    1.5898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5481    1.1116    2.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2437    1.6291    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3162    0.9315   -0.6821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8464   -0.3368   -0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4084    1.5914   -3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150    1.1929   -2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126   -0.3208   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577   -0.5811    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -0.5047   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033   -2.1692   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -3.2162   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430   -2.2100   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -2.2504   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -0.6160   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    1.0425   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    0.7881    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    0.5242   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -2.9233    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -2.3060    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202   -0.5434    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -2.7153    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -0.9879    2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -2.6347    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -1.5166    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    0.6967    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    0.6594    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    1.2166    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -0.5351   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.1271   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693   -1.0303    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285   -1.8620   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9863    2.6699    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0526    1.2092   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    2.7229   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191    3.7952    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895    3.0509    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315    2.7140    1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4425    0.7930    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6781   -0.3857    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446    1.4192    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0035   -0.3038    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8999    0.4270    3.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2351    1.8804    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6177    2.5349    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9840    1.5494   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7182   -0.3741   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 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  6
 16 52  1  1
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  1
 20 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  1
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  6
 32 74  1  0
M  END

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.725   0.202   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.900   0.316   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.429   0.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258  11.313   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.924  10.543   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.332  -1.653   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.839  -1.973   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.869  -0.828   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.590  11.313   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.925  11.313   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.698  -2.797   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.315  -3.437   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.014  -1.859   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6    7   12                                                       
CONECT    7    6   18                                                       
CONECT    8    9   18                                                       
CONECT    9    8   19                                                       
CONECT   10   11   21                                                       
CONECT   11   10   22                                                       
CONECT   12    6   27                                                       
CONECT   13   16   24                                                       
CONECT   14   19   20                                                       
CONECT   15   20   23                                                       
CONECT   16    1   13   21                                                  
CONECT   17    2   19   23                                                  
CONECT   18    7    8   22                                                  
CONECT   19    9   14   17                                                  
CONECT   20   14   15   28                                                  
CONECT   21   10   16   27                                                  
CONECT   22   11   18   27                                                  
CONECT   23   15   17   29                                                  
CONECT   24   13   25   30                                                  
CONECT   25   24   26   31                                                  
CONECT   26    3    4   25   32                                             
CONECT   27    5   12   21   22                                             
CONECT   28   20                                                            
CONECT   29   23                                                            
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   26                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0060129
HETATM    1  C1  UNL     1      -5.628   1.232  -2.408  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.928   0.870  -1.183  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.886   0.397  -0.289  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.791  -0.199  -0.732  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.711  -0.693   0.092  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.657  -1.281  -0.430  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.591  -1.432  -1.924  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.300  -2.155  -2.203  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.922  -1.508  -1.625  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.739  -1.057  -0.182  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.345   0.382  -0.110  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.513  -1.832   0.282  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.467  -1.546   1.754  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.010  -1.687   2.077  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.734  -1.564   0.742  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.069  -0.911   0.903  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.015   0.493   1.366  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.822  -1.033  -0.362  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.211  -0.521  -0.488  1.00  0.00           C  
HETATM   20  O1  UNL     1       5.531  -0.893  -1.884  1.00  0.00           O  
HETATM   21  C20 UNL     1       5.373   0.944  -0.557  1.00  0.00           C  
HETATM   22  O2  UNL     1       4.877   1.550  -1.486  1.00  0.00           O  
HETATM   23  C21 UNL     1       6.144   1.658   0.482  1.00  0.00           C  
HETATM   24  C22 UNL     1       7.494   2.127  -0.131  1.00  0.00           C  
HETATM   25  C23 UNL     1       5.379   2.874   0.935  1.00  0.00           C  
HETATM   26  O3  UNL     1       6.482   0.814   1.512  1.00  0.00           O  
HETATM   27  C24 UNL     1      -5.046   0.583   1.165  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.480   0.690   1.590  1.00  0.00           C  
HETATM   29  O4  UNL     1      -6.548   1.112   2.918  1.00  0.00           O  
HETATM   30  C26 UNL     1      -7.244   1.629   0.684  1.00  0.00           C  
HETATM   31  C27 UNL     1      -7.316   0.932  -0.682  1.00  0.00           C  
HETATM   32  O5  UNL     1      -7.846  -0.337  -0.457  1.00  0.00           O  
HETATM   33  H1  UNL     1      -6.408   1.591  -3.091  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.615   1.193  -2.777  1.00  0.00           H  
HETATM   35  H3  UNL     1      -3.713  -0.321  -1.826  1.00  0.00           H  
HETATM   36  H4  UNL     1      -2.758  -0.581   1.155  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.738  -0.505  -2.470  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.403  -2.169  -2.210  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.405  -3.216  -1.886  1.00  0.00           H  
HETATM   40  H8  UNL     1      -0.143  -2.210  -3.307  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.740  -2.250  -1.739  1.00  0.00           H  
HETATM   42  H10 UNL     1       1.131  -0.616  -2.241  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.008   1.043  -0.741  1.00  0.00           H  
HETATM   44  H12 UNL     1       0.193   0.788   0.894  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.667   0.524  -0.610  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.361  -2.923   0.115  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.038  -2.306   2.334  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.820  -0.543   1.996  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.174  -2.715   2.525  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.354  -0.988   2.838  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.961  -2.635   0.440  1.00  0.00           H  
HETATM   52  H20 UNL     1       3.629  -1.517   1.679  1.00  0.00           H  
HETATM   53  H21 UNL     1       2.164   0.697   2.068  1.00  0.00           H  
HETATM   54  H22 UNL     1       3.904   0.659   2.010  1.00  0.00           H  
HETATM   55  H23 UNL     1       3.057   1.217   0.542  1.00  0.00           H  
HETATM   56  H24 UNL     1       3.247  -0.535  -1.224  1.00  0.00           H  
HETATM   57  H25 UNL     1       3.866  -2.127  -0.692  1.00  0.00           H  
HETATM   58  H26 UNL     1       5.969  -1.030   0.121  1.00  0.00           H  
HETATM   59  H27 UNL     1       5.728  -1.862  -1.874  1.00  0.00           H  
HETATM   60  H28 UNL     1       7.986   2.670   0.699  1.00  0.00           H  
HETATM   61  H29 UNL     1       8.053   1.209  -0.354  1.00  0.00           H  
HETATM   62  H30 UNL     1       7.309   2.723  -1.024  1.00  0.00           H  
HETATM   63  H31 UNL     1       6.019   3.795   0.875  1.00  0.00           H  
HETATM   64  H32 UNL     1       4.490   3.051   0.283  1.00  0.00           H  
HETATM   65  H33 UNL     1       5.032   2.714   1.956  1.00  0.00           H  
HETATM   66  H34 UNL     1       7.442   0.793   1.739  1.00  0.00           H  
HETATM   67  H35 UNL     1      -4.678  -0.386   1.633  1.00  0.00           H  
HETATM   68  H36 UNL     1      -4.445   1.419   1.579  1.00  0.00           H  
HETATM   69  H37 UNL     1      -7.004  -0.304   1.565  1.00  0.00           H  
HETATM   70  H38 UNL     1      -6.900   0.427   3.529  1.00  0.00           H  
HETATM   71  H39 UNL     1      -8.235   1.880   1.070  1.00  0.00           H  
HETATM   72  H40 UNL     1      -6.618   2.535   0.517  1.00  0.00           H  
HETATM   73  H41 UNL     1      -7.984   1.549  -1.320  1.00  0.00           H  
HETATM   74  H42 UNL     1      -8.718  -0.374  -0.922  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3   31
CONECT    3    4    4   27
CONECT    4    5   35
CONECT    5    6    6   36
CONECT    6    7   12
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   12   15
CONECT   11   43   44   45
CONECT   12   13   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51
CONECT   16   17   18   52
CONECT   17   53   54   55
CONECT   18   19   56   57
CONECT   19   20   21   58
CONECT   20   59
CONECT   21   22   22   23
CONECT   23   24   25   26
CONECT   24   60   61   62
CONECT   25   63   64   65
CONECT   26   66
CONECT   27   28   67   68
CONECT   28   29   30   69
CONECT   29   70
CONECT   30   31   71   72
CONECT   31   32   73
CONECT   32   74
END

HMDB0060129
     RDKit          3D
24-Oxo-1alpha,23,25-trihydroxyvitamin D3
 74 76  0  0  0  0  0  0  0  0999 V2000
   -5.6281    1.2318   -2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276    0.8695   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8863    0.3973   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -0.1988   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114   -0.6934    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -1.2811   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -1.4316   -1.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -2.1546   -2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -1.5084   -1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -1.0573   -0.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3451    0.3818   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -1.8315    0.2817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4666   -1.5462    1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -1.6868    2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -1.5638    0.7419 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0693   -0.9111    0.9028 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0145    0.4932    1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -1.0331   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107   -0.5205   -0.4880 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5306   -0.8935   -1.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    0.9436   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    1.5504   -1.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443    1.6581    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4935    2.1267   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788    2.8737    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4824    0.8135    1.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0456    0.5826    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4799    0.6898    1.5898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5481    1.1116    2.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2437    1.6291    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3162    0.9315   -0.6821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8464   -0.3368   -0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4084    1.5914   -3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150    1.1929   -2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126   -0.3208   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577   -0.5811    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -0.5047   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033   -2.1692   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -3.2162   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430   -2.2100   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -2.2504   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -0.6160   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    1.0425   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    0.7881    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    0.5242   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -2.9233    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -2.3060    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202   -0.5434    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -2.7153    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -0.9879    2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -2.6347    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -1.5166    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    0.6967    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    0.6594    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    1.2166    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -0.5351   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.1271   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693   -1.0303    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285   -1.8620   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9863    2.6699    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0526    1.2092   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    2.7229   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191    3.7952    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895    3.0509    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315    2.7140    1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4425    0.7930    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6781   -0.3857    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446    1.4192    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0035   -0.3038    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8999    0.4270    3.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2351    1.8804    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6177    2.5349    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9840    1.5494   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7182   -0.3741   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 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  6
 16 52  1  1
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  1
 20 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  1
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  6
 32 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
24-oxo-1a,23,25-Trihydroxyvitamin D3	Generator
24-oxo-1Α,23,25-trihydroxyvitamin D3	Generator

Chemical Formula

C₂₇H₄₂O₅

Average Molecular Weight

446.6194

Monoisotopic Molecular Weight

446.303224454

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H42O5/c1-16(13-24(30)25(31)26(3,4)32)21-10-11-22-18(7-6-12-27(21,22)5)8-9-19-14-20(28)15-23(29)17(19)2/h8-9,16,20-24,28-30,32H,2,6-7,10-15H2,1,3-5H3/b18-8+,19-9+/t16-,20-,21-,22+,23+,24-,27-/m1/s1

InChI Key

ARRIBDAUGOLZSJ-VWPGOWEMSA-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
Monosaccharide
Acyloin
Tertiary alcohol
Cyclic alcohol
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060129)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	3.44	ALOGPS
logP	2.97	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.06	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	128.56 m³·mol⁻¹	ChemAxon
Polarizability	51.53 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]+	206.503	31661259
DarkChem	[M-H]-	203.25	31661259
DeepCCS	[M-2H]-	244.332	30932474
DeepCCS	[M+Na]+	218.775	30932474
AllCCS	[M+H]+	212.7	32859911
AllCCS	[M+H-H2O]+	210.7	32859911
AllCCS	[M+NH4]+	214.5	32859911
AllCCS	[M+Na]+	215.0	32859911
AllCCS	[M-H]-	211.5	32859911
AllCCS	[M+Na-2H]-	213.7	32859911
AllCCS	[M+HCOO]-	216.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
24-Oxo-1alpha,23,25-trihydroxyvitamin D3	C[C@H](C[C@@H](O)C(=O)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)C[C@H](O)C1=C	4124.1	Standard polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3	C[C@H](C[C@@H](O)C(=O)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)C[C@H](O)C1=C	3461.7	Standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3	C[C@H](C[C@@H](O)C(=O)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)C[C@H](O)C1=C	3718.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
24-Oxo-1alpha,23,25-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](O[Si](C)(C)C)C(=O)C(C)(C)O)C[C@@H](O)C[C@@H]1O	3639.3	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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)C(=O)C(C)(C)O[Si](C)(C)C)C[C@@H](O)C[C@@H]1O	3746.9	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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)C(=O)C(C)(C)O)C[C@@H](O[Si](C)(C)C)C[C@@H]1O	3666.4	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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)C(=O)C(C)(C)O)C[C@@H](O)C[C@@H]1O[Si](C)(C)C	3671.3	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,1TMS,isomer #5	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O)=C(O[Si](C)(C)C)C(C)(C)O)C[C@@H](O)C[C@@H]1O	3609.1	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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](O[Si](C)(C)C)C(=O)C(C)(C)O[Si](C)(C)C)C[C@@H](O)C[C@@H]1O	3720.4	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,2TMS,isomer #10	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O)=C(O[Si](C)(C)C)C(C)(C)O)C[C@@H](O)C[C@@H]1O[Si](C)(C)C	3521.9	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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](O[Si](C)(C)C)C(=O)C(C)(C)O)C[C@@H](O[Si](C)(C)C)C[C@@H]1O	3536.8	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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](O[Si](C)(C)C)C(=O)C(C)(C)O)C[C@@H](O)C[C@@H]1O[Si](C)(C)C	3540.7	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,2TMS,isomer #4	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)O)C[C@@H](O)C[C@@H]1O	3588.1	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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)C(=O)C(C)(C)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@@H]1O	3666.7	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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)C(=O)C(C)(C)O[Si](C)(C)C)C[C@@H](O)C[C@@H]1O[Si](C)(C)C	3666.6	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,2TMS,isomer #7	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O)=C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C[C@@H](O)C[C@@H]1O	3652.5	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,2TMS,isomer #8	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H](O)C(=O)C(C)(C)O)C[C@@H](O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3568.7	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,2TMS,isomer #9	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O)=C(O[Si](C)(C)C)C(C)(C)O)C[C@@H](O[Si](C)(C)C)C[C@@H]1O	3509.4	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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](O[Si](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	3636.6	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,3TMS,isomer #10	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O)=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	3459.5	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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](O[Si](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	3630.3	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,3TMS,isomer #3	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O[Si](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	3611.5	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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[Si](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	3483.2	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,3TMS,isomer #5	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O[Si](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	3488.6	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,3TMS,isomer #6	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O[Si](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	3490.5	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,3TMS,isomer #7	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H](O)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	3593.8	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,3TMS,isomer #8	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O)=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	3550.7	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,3TMS,isomer #9	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O)=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	3550.1	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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](O[Si](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	3595.3	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,4TMS,isomer #2	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O[Si](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	3521.7	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,4TMS,isomer #3	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O[Si](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	3517.9	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,4TMS,isomer #4	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O[Si](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	3444.5	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,4TMS,isomer #5	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O)=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	3513.5	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,5TMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O[Si](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	3491.3	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,5TMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O[Si](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	3448.9	Standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,5TMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O[Si](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	3652.4	Standard polar	33892256
24-Oxo-1alpha,23,25-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](O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)O)C[C@@H](O)C[C@@H]1O	3875.2	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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)C(=O)C(C)(C)O[Si](C)(C)C(C)(C)C)C[C@@H](O)C[C@@H]1O	3961.5	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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)C(=O)C(C)(C)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O	3860.1	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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)C(=O)C(C)(C)O)C[C@@H](O)C[C@@H]1O[Si](C)(C)C(C)(C)C	3850.4	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,1TBDMS,isomer #5	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O)=C(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C[C@@H](O)C[C@@H]1O	3847.9	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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](O[Si](C)(C)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	4176.7	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,2TBDMS,isomer #10	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O)=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	3947.2	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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](O[Si](C)(C)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	4003.2	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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](O[Si](C)(C)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	3985.5	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,2TBDMS,isomer #4	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O[Si](C)(C)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	4064.2	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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)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	4090.6	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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)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	4066.5	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,2TBDMS,isomer #7	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O)=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	4125.9	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,2TBDMS,isomer #8	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H](O)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	3958.7	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,2TBDMS,isomer #9	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O)=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	3961.4	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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](O[Si](C)(C)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	4314.5	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,3TBDMS,isomer #10	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O)=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	4070.4	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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](O[Si](C)(C)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	4286.4	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,3TBDMS,isomer #3	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O[Si](C)(C)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	4315.1	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-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[Si](C)(C)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	4127.9	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,3TBDMS,isomer #5	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O[Si](C)(C)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	4141.1	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,3TBDMS,isomer #6	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O[Si](C)(C)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	4129.1	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,3TBDMS,isomer #7	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H](O)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	4221.7	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,3TBDMS,isomer #8	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O)=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	4228.7	Semi standard non polar	33892256
24-Oxo-1alpha,23,25-trihydroxyvitamin D3,3TBDMS,isomer #9	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O)=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	4205.1	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 - 24-Oxo-1alpha,23,25-trihydroxyvitamin D3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9018500000-24ee6f500f17d5e310c7	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Oxo-1alpha,23,25-trihydroxyvitamin D3 GC-MS (3 TMS) - 70eV, Positive	splash10-001j-2803079000-d216ca8a97ebdccd6abc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Oxo-1alpha,23,25-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 - 24-Oxo-1alpha,23,25-trihydroxyvitamin D3 10V, Positive-QTOF	splash10-01t9-0002900000-910f7199522b4d0c96bd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Oxo-1alpha,23,25-trihydroxyvitamin D3 20V, Positive-QTOF	splash10-08g0-4319400000-4821f43fb7a5ca4b4490	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Oxo-1alpha,23,25-trihydroxyvitamin D3 40V, Positive-QTOF	splash10-000i-9347100000-46067e8820cf286c11c1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Oxo-1alpha,23,25-trihydroxyvitamin D3 10V, Negative-QTOF	splash10-0002-1103900000-b6b6ed2ed63e7c9f6f83	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Oxo-1alpha,23,25-trihydroxyvitamin D3 20V, Negative-QTOF	splash10-00n0-1009100000-a314e176eec0997c3baa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Oxo-1alpha,23,25-trihydroxyvitamin D3 40V, Negative-QTOF	splash10-00ri-9005000000-bc3e81c98c090bef8732	2017-10-06	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73946406

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 24-Oxo-1alpha,23,25-trihydroxyvitamin D3 (HMDB0060129)

MOL for HMDB0060129 (24-Oxo-1alpha,23,25-trihydroxyvitamin D3)

3D MOL for HMDB0060129 (24-Oxo-1alpha,23,25-trihydroxyvitamin D3)

3D SDF for HMDB0060129 (24-Oxo-1alpha,23,25-trihydroxyvitamin D3)

3D-SDF for HMDB0060129 (24-Oxo-1alpha,23,25-trihydroxyvitamin D3)

PDB for HMDB0060129 (24-Oxo-1alpha,23,25-trihydroxyvitamin D3)

3D PDB for HMDB0060129 (24-Oxo-1alpha,23,25-trihydroxyvitamin D3)

SMILES for HMDB0060129 (24-Oxo-1alpha,23,25-trihydroxyvitamin D3)

INCHI for HMDB0060129 (24-Oxo-1alpha,23,25-trihydroxyvitamin D3)

Structure for HMDB0060129 (24-Oxo-1alpha,23,25-trihydroxyvitamin D3)

3D Structure for HMDB0060129 (24-Oxo-1alpha,23,25-trihydroxyvitamin D3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra