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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:56:42 UTC

Update Date

2022-03-07 03:17:39 UTC

HMDB ID

HMDB0060128

Secondary Accession Numbers

HMDB60128

Metabolite Identification

Common Name

24-Oxo-1alpha,25-dihydroxyvitamin D3

Description

24-Oxo-1alpha,25-dihydroxyvitamin D3, also known as 1,25-dihydroxy-24-oxocholecalciferol or 24-KDHVD3, 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,25-dihydroxyvitamin 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          

 31 33  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
   -2.3863    1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    0.4020    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
    0.0768   -0.1006    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
   -0.4752    0.5124    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
    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
   -1.2822    0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    0.9540    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
   -1.5371   -0.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211    1.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 17  1  1  6  0  0  0
 17  8  1  0  0  0  0
 18  2  2  0  0  0  0
 19  7  1  0  0  0  0
 19  9  2  0  0  0  0
 20 10  2  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  1  0  0  0
 23 12  1  1  0  0  0
 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25 13  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 14  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 21 28  1  1  0  0  0
 24 29  1  6  0  0  0
 30 25  2  0  0  0  0
 31 26  1  0  0  0  0
M  END

HMDB0060128
     RDKit          3D
24-Oxo-1alpha,25-dihydroxyvitamin D3
 73 75  0  0  0  0  0  0  0  0999 V2000
   -6.8725   -1.1131    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5136   -0.0323    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    0.5232    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -0.3126    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    0.0890    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -0.8000    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -2.2240    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -3.0043    1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033   -2.6108    1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -1.3599    0.2469 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1898   -1.5782   -1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435   -0.3548    0.8720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1063    0.8643    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    0.8454    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -0.5992    0.4020 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9585   -0.9878   -0.4873 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3258   -2.4091   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435   -0.0972   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3418   -0.3727   -1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943    0.5004   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793    0.3369   -1.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019    1.5257    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    1.1643    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436    2.8965   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249    1.6990    1.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121    1.9694   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8623    2.5278   -1.0401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4997    2.0004   -2.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2603    2.1578   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4937    0.6614   -0.8181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7663    0.3566   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1819   -1.6240    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8893   -1.5212    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949   -1.3968    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    1.1350    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -2.6688   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -2.3868    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -4.0700    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -3.0183    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -3.4779    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072   -2.4581    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857   -1.4605   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -2.6038   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -0.8300   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -0.1847    1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    1.7872    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    0.7615   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    1.4918    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    1.2802   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -0.6651    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917   -0.9367   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.6932    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337   -2.6174   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931   -3.1351   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    0.9771   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983   -0.3110    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855   -0.1797   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6666   -1.4222   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6175    0.1585    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9068    1.9196    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    1.1556    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6373    2.8268   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182    3.5454    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914    3.4195   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695    1.8180    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    2.1514   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788    2.4380    0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686    3.6272   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685    1.0450   -2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9780    2.6557   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4730    2.4818    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3734    0.3129   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7971    0.4108    0.6588 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
 20 21  2  0
 20 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  1
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  1
 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  0
 19 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  6
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  6
 31 73  1  0
M  END


  Mrv0541 05091313562D          

 31 33  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
   -2.3863    1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    0.4020    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
    0.0768   -0.1006    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
   -0.4752    0.5124    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
    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
   -1.2822    0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    0.9540    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
   -1.5371   -0.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211    1.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 17  1  1  6  0  0  0
 17  8  1  0  0  0  0
 18  2  2  0  0  0  0
 19  7  1  0  0  0  0
 19  9  2  0  0  0  0
 20 10  2  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  1  0  0  0
 23 12  1  1  0  0  0
 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25 13  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 14  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 21 28  1  1  0  0  0
 24 29  1  6  0  0  0
 30 25  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060128

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](CCC(=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/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10+/t17-,21-,22-,23+,24+,27-/m1/s1

> <INCHI_KEY>
BWFQMABKLLTETH-UZEGMWDYSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.62

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.426840073918505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(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-hydroxy-2-methylheptan-3-one

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
3.839365095333334

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.442601947317538

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.48633950941074

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148134

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
127.07169999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(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-hydroxy-2-methylheptan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060128
     RDKit          3D
24-Oxo-1alpha,25-dihydroxyvitamin D3
 73 75  0  0  0  0  0  0  0  0999 V2000
   -6.8725   -1.1131    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5136   -0.0323    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    0.5232    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -0.3126    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    0.0890    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -0.8000    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -2.2240    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -3.0043    1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033   -2.6108    1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -1.3599    0.2469 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1898   -1.5782   -1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435   -0.3548    0.8720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1063    0.8643    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    0.8454    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -0.5992    0.4020 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9585   -0.9878   -0.4873 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3258   -2.4091   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435   -0.0972   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3418   -0.3727   -1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943    0.5004   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793    0.3369   -1.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019    1.5257    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    1.1643    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436    2.8965   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249    1.6990    1.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121    1.9694   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8623    2.5278   -1.0401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4997    2.0004   -2.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2603    2.1578   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4937    0.6614   -0.8181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7663    0.3566   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1819   -1.6240    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8893   -1.5212    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949   -1.3968    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    1.1350    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -2.6688   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -2.3868    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -4.0700    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -3.0183    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -3.4779    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072   -2.4581    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857   -1.4605   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -2.6038   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -0.8300   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -0.1847    1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    1.7872    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    0.7615   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    1.4918    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    1.2802   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -0.6651    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917   -0.9367   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.6932    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337   -2.6174   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931   -3.1351   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    0.9771   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983   -0.3110    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855   -0.1797   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6666   -1.4222   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6175    0.1585    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9068    1.9196    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    1.1556    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6373    2.8268   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182    3.5454    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914    3.4195   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695    1.8180    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    2.1514   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788    2.4380    0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686    3.6272   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685    1.0450   -2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9780    2.6557   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4730    2.4818    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3734    0.3129   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7971    0.4108    0.6588 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
 20 21  2  0
 20 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  1
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  1
 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  0
 19 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  6
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  6
 31 73  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      -4.454   2.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.568   0.750   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       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.887   0.956   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258  11.313   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924  10.543   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.393   0.636   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.424   1.781   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      -2.869  -0.828   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.279   2.811   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6    7   14                                                       
CONECT    7    6   19                                                       
CONECT    8   13   17                                                       
CONECT    9   10   19                                                       
CONECT   10    9   20                                                       
CONECT   11   12   22                                                       
CONECT   12   11   23                                                       
CONECT   13    8   25                                                       
CONECT   14    6   27                                                       
CONECT   15   20   21                                                       
CONECT   16   21   24                                                       
CONECT   17    1    8   22                                                  
CONECT   18    2   20   24                                                  
CONECT   19    7    9   23                                                  
CONECT   20   10   15   18                                                  
CONECT   21   15   16   28                                                  
CONECT   22   11   17   27                                                  
CONECT   23   12   19   27                                                  
CONECT   24   16   18   29                                                  
CONECT   25   13   26   30                                                  
CONECT   26    3    4   25   31                                             
CONECT   27    5   14   22   23                                             
CONECT   28   21                                                            
CONECT   29   24                                                            
CONECT   30   25                                                            
CONECT   31   26                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0060128
HETATM    1  C1  UNL     1      -6.873  -1.113   0.714  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.514  -0.032   0.048  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.145   0.523   0.152  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.163  -0.313   0.386  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.773   0.089   0.516  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.816  -0.800   0.750  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.107  -2.224   0.889  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.955  -3.004   1.455  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.403  -2.611   1.043  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.548  -1.360   0.247  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.190  -1.578  -1.215  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.443  -0.355   0.872  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.106   0.864   0.049  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.400   0.845   0.160  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.800  -0.599   0.402  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.958  -0.988  -0.487  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.326  -2.409  -0.192  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.143  -0.097  -0.202  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.342  -0.373  -1.057  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.494   0.500  -0.780  1.00  0.00           C  
HETATM   21  O1  UNL     1       7.479   0.337  -1.509  1.00  0.00           O  
HETATM   22  C21 UNL     1       6.602   1.526   0.249  1.00  0.00           C  
HETATM   23  C22 UNL     1       7.781   1.164   1.169  1.00  0.00           C  
HETATM   24  C23 UNL     1       6.944   2.897  -0.323  1.00  0.00           C  
HETATM   25  O2  UNL     1       5.525   1.699   1.074  1.00  0.00           O  
HETATM   26  C24 UNL     1      -4.912   1.969  -0.003  1.00  0.00           C  
HETATM   27  C25 UNL     1      -5.862   2.528  -1.040  1.00  0.00           C  
HETATM   28  O3  UNL     1      -5.500   2.000  -2.278  1.00  0.00           O  
HETATM   29  C26 UNL     1      -7.260   2.158  -0.682  1.00  0.00           C  
HETATM   30  C27 UNL     1      -7.494   0.661  -0.818  1.00  0.00           C  
HETATM   31  O4  UNL     1      -8.766   0.357  -0.343  1.00  0.00           O  
HETATM   32  H1  UNL     1      -6.182  -1.624   1.353  1.00  0.00           H  
HETATM   33  H2  UNL     1      -7.889  -1.521   0.633  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.395  -1.397   0.492  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.526   1.135   0.428  1.00  0.00           H  
HETATM   36  H5  UNL     1      -2.446  -2.669  -0.069  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.976  -2.387   1.591  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.133  -4.070   1.170  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.065  -3.018   2.581  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.908  -3.478   0.514  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.007  -2.458   1.986  1.00  0.00           H  
HETATM   42  H11 UNL     1      -0.886  -1.461  -1.415  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.490  -2.604  -1.508  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.692  -0.830  -1.884  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.087  -0.185   1.895  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.559   1.787   0.420  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.361   0.761  -1.010  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.670   1.492   1.016  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.892   1.280  -0.731  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.115  -0.665   1.475  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.692  -0.937  -1.563  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.078  -2.693   0.873  1.00  0.00           H  
HETATM   53  H22 UNL     1       4.434  -2.617  -0.231  1.00  0.00           H  
HETATM   54  H23 UNL     1       2.793  -3.135  -0.831  1.00  0.00           H  
HETATM   55  H24 UNL     1       3.891   0.977  -0.366  1.00  0.00           H  
HETATM   56  H25 UNL     1       4.398  -0.311   0.879  1.00  0.00           H  
HETATM   57  H26 UNL     1       5.086  -0.180  -2.152  1.00  0.00           H  
HETATM   58  H27 UNL     1       5.667  -1.422  -1.056  1.00  0.00           H  
HETATM   59  H28 UNL     1       7.617   0.158   1.590  1.00  0.00           H  
HETATM   60  H29 UNL     1       7.907   1.920   1.969  1.00  0.00           H  
HETATM   61  H30 UNL     1       8.715   1.156   0.563  1.00  0.00           H  
HETATM   62  H31 UNL     1       7.637   2.827  -1.175  1.00  0.00           H  
HETATM   63  H32 UNL     1       7.418   3.545   0.441  1.00  0.00           H  
HETATM   64  H33 UNL     1       5.991   3.420  -0.616  1.00  0.00           H  
HETATM   65  H34 UNL     1       5.770   1.818   2.034  1.00  0.00           H  
HETATM   66  H35 UNL     1      -3.873   2.151  -0.311  1.00  0.00           H  
HETATM   67  H36 UNL     1      -5.079   2.438   0.996  1.00  0.00           H  
HETATM   68  H37 UNL     1      -5.769   3.627  -1.042  1.00  0.00           H  
HETATM   69  H38 UNL     1      -5.269   1.045  -2.216  1.00  0.00           H  
HETATM   70  H39 UNL     1      -7.978   2.656  -1.350  1.00  0.00           H  
HETATM   71  H40 UNL     1      -7.473   2.482   0.354  1.00  0.00           H  
HETATM   72  H41 UNL     1      -7.373   0.313  -1.842  1.00  0.00           H  
HETATM   73  H42 UNL     1      -8.797   0.411   0.659  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   57   58
CONECT   20   21   21   22
CONECT   22   23   24   25
CONECT   23   59   60   61
CONECT   24   62   63   64
CONECT   25   65
CONECT   26   27   66   67
CONECT   27   28   29   68
CONECT   28   69
CONECT   29   30   70   71
CONECT   30   31   72
CONECT   31   73
END

HMDB0060128
     RDKit          3D
24-Oxo-1alpha,25-dihydroxyvitamin D3
 73 75  0  0  0  0  0  0  0  0999 V2000
   -6.8725   -1.1131    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5136   -0.0323    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    0.5232    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -0.3126    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    0.0890    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -0.8000    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -2.2240    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -3.0043    1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033   -2.6108    1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -1.3599    0.2469 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1898   -1.5782   -1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435   -0.3548    0.8720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1063    0.8643    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    0.8454    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -0.5992    0.4020 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9585   -0.9878   -0.4873 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3258   -2.4091   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435   -0.0972   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3418   -0.3727   -1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943    0.5004   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793    0.3369   -1.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019    1.5257    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    1.1643    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436    2.8965   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249    1.6990    1.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121    1.9694   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8623    2.5278   -1.0401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4997    2.0004   -2.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2603    2.1578   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4937    0.6614   -0.8181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7663    0.3566   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1819   -1.6240    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8893   -1.5212    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949   -1.3968    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    1.1350    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -2.6688   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -2.3868    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -4.0700    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -3.0183    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -3.4779    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072   -2.4581    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857   -1.4605   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -2.6038   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -0.8300   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -0.1847    1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    1.7872    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    0.7615   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    1.4918    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    1.2802   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -0.6651    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917   -0.9367   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.6932    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337   -2.6174   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931   -3.1351   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    0.9771   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983   -0.3110    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855   -0.1797   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6666   -1.4222   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6175    0.1585    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9068    1.9196    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    1.1556    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6373    2.8268   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182    3.5454    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914    3.4195   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695    1.8180    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    2.1514   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788    2.4380    0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686    3.6272   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685    1.0450   -2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9780    2.6557   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4730    2.4818    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3734    0.3129   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7971    0.4108    0.6588 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
 20 21  2  0
 20 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  1
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  1
 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  0
 19 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  6
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  6
 31 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
24-oxo-1a,25-Dihydroxyvitamin D3	Generator
24-oxo-1Α,25-dihydroxyvitamin D3	Generator
1,25-Dihydroxy-24-oxocholecalciferol	HMDB
24-KDHVD3	HMDB
24-Keto-1,25-dihydroxyvitamin D3	HMDB

Chemical Formula

C₂₇H₄₂O₄

Average Molecular Weight

430.62

Monoisotopic Molecular Weight

430.308309832

IUPAC Name

(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-hydroxy-2-methylheptan-3-one

Traditional Name

(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-hydroxy-2-methylheptan-3-one

CAS Registry Number

Not Available

SMILES

C[C@H](CCC(=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/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10+/t17-,21-,22-,23+,24+,27-/m1/s1

InChI Key

BWFQMABKLLTETH-UZEGMWDYSA-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
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: HMDB0060128)

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	0.011 g/L	ALOGPS
logP	4.45	ALOGPS
logP	3.84	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.49	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	127.07 m³·mol⁻¹	ChemAxon
Polarizability	51.43 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]+	203.023	31661259
DarkChem	[M-H]-	197.082	31661259
DeepCCS	[M-2H]-	243.764	30932474
DeepCCS	[M+Na]+	218.44	30932474
AllCCS	[M+H]+	209.9	32859911
AllCCS	[M+H-H2O]+	207.8	32859911
AllCCS	[M+NH4]+	211.8	32859911
AllCCS	[M+Na]+	212.4	32859911
AllCCS	[M-H]-	209.4	32859911
AllCCS	[M+Na-2H]-	211.4	32859911
AllCCS	[M+HCOO]-	213.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
24-Oxo-1alpha,25-dihydroxyvitamin D3	C[C@H](CCC(=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	3962.7	Standard polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3	C[C@H](CCC(=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	3353.8	Standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3	C[C@H](CCC(=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	3628.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
24-Oxo-1alpha,25-dihydroxyvitamin D3,1TMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)C(C)(C)O[Si](C)(C)C)C[C@@H](O)C[C@@H]1O	3675.8	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,1TMS,isomer #2	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)C(C)(C)O)C[C@@H](O[Si](C)(C)C)C[C@@H]1O	3518.2	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,1TMS,isomer #3	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)C(C)(C)O)C[C@@H](O)C[C@@H]1O[Si](C)(C)C	3523.1	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,1TMS,isomer #4	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC=C(O[Si](C)(C)C)C(C)(C)O)C[C@@H](O)C[C@@H]1O	3565.3	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,2TMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)C(C)(C)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@@H]1O	3612.3	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,2TMS,isomer #2	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)C(C)(C)O[Si](C)(C)C)C[C@@H](O)C[C@@H]1O[Si](C)(C)C	3599.2	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,2TMS,isomer #3	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC=C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C[C@@H](O)C[C@@H]1O	3592.2	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,2TMS,isomer #4	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)C(C)(C)O)C[C@@H](O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3418.3	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,2TMS,isomer #5	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC=C(O[Si](C)(C)C)C(C)(C)O)C[C@@H](O[Si](C)(C)C)C[C@@H]1O	3446.2	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,2TMS,isomer #6	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC=C(O[Si](C)(C)C)C(C)(C)O)C[C@@H](O)C[C@@H]1O[Si](C)(C)C	3442.9	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,3TMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=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	3528.3	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,3TMS,isomer #2	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC=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	3489.9	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,3TMS,isomer #3	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC=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	3480.7	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,3TMS,isomer #4	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC=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	3377.8	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,4TMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC=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	3437.5	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,4TMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC=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	3363.1	Standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,4TMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC=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	3641.1	Standard polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,1TBDMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)C(C)(C)O[Si](C)(C)C(C)(C)C)C[C@@H](O)C[C@@H]1O	3893.2	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,1TBDMS,isomer #2	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)C(C)(C)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O	3721.0	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,1TBDMS,isomer #3	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)C(C)(C)O)C[C@@H](O)C[C@@H]1O[Si](C)(C)C(C)(C)C	3711.4	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,1TBDMS,isomer #4	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C[C@@H](O)C[C@@H]1O	3792.4	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,2TBDMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=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	4052.1	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,2TBDMS,isomer #2	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=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	4016.0	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,2TBDMS,isomer #3	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC=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	4054.7	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,2TBDMS,isomer #4	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=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	3816.6	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,2TBDMS,isomer #5	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC=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	3882.6	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,2TBDMS,isomer #6	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC=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	3863.0	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,3TBDMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=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	4167.6	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,3TBDMS,isomer #2	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC=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	4161.0	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,3TBDMS,isomer #3	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC=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	4130.1	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,3TBDMS,isomer #4	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC=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	3971.0	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,4TBDMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC=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[Si](C)(C)C(C)(C)C	4234.8	Semi standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,4TBDMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC=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[Si](C)(C)C(C)(C)C	4071.7	Standard non polar	33892256
24-Oxo-1alpha,25-dihydroxyvitamin D3,4TBDMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC=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[Si](C)(C)C(C)(C)C	3832.4	Standard 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,25-dihydroxyvitamin D3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5019400000-dbbf04d933e1d8383ad9	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Oxo-1alpha,25-dihydroxyvitamin D3 GC-MS (3 TMS) - 70eV, Positive	splash10-001i-2700269000-24938bf93012b32e2bde	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Oxo-1alpha,25-dihydroxyvitamin 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,25-dihydroxyvitamin D3 10V, Positive-QTOF	splash10-03dj-0117900000-bdf5d96906157fc47f98	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Oxo-1alpha,25-dihydroxyvitamin D3 20V, Positive-QTOF	splash10-03g1-3429200000-24be0d779e9279dd98de	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Oxo-1alpha,25-dihydroxyvitamin D3 40V, Positive-QTOF	splash10-0771-4239100000-7af36c293dfb2e232d51	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Oxo-1alpha,25-dihydroxyvitamin D3 10V, Negative-QTOF	splash10-004i-0000900000-6bd7a1f1e9bdfad1fbd8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Oxo-1alpha,25-dihydroxyvitamin D3 20V, Negative-QTOF	splash10-0w4i-0109500000-3584bd59c965e3de3dce	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Oxo-1alpha,25-dihydroxyvitamin D3 40V, Negative-QTOF	splash10-0079-9107200000-542835807a2b2980f7ee	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

73946401

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,25-dihydroxyvitamin D3 (HMDB0060128)

MOL for HMDB0060128 (24-Oxo-1alpha,25-dihydroxyvitamin D3)

3D MOL for HMDB0060128 (24-Oxo-1alpha,25-dihydroxyvitamin D3)

3D SDF for HMDB0060128 (24-Oxo-1alpha,25-dihydroxyvitamin D3)

3D-SDF for HMDB0060128 (24-Oxo-1alpha,25-dihydroxyvitamin D3)

PDB for HMDB0060128 (24-Oxo-1alpha,25-dihydroxyvitamin D3)

3D PDB for HMDB0060128 (24-Oxo-1alpha,25-dihydroxyvitamin D3)

SMILES for HMDB0060128 (24-Oxo-1alpha,25-dihydroxyvitamin D3)

INCHI for HMDB0060128 (24-Oxo-1alpha,25-dihydroxyvitamin D3)

Structure for HMDB0060128 (24-Oxo-1alpha,25-dihydroxyvitamin D3)

3D Structure for HMDB0060128 (24-Oxo-1alpha,25-dihydroxyvitamin D3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra