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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:44:31 UTC

Update Date

2021-09-26 22:54:17 UTC

HMDB ID

HMDB0245686

Secondary Accession Numbers

None

Metabolite Identification

Common Name

25-Hydroxy-24-oxocholecalciferol

Description

25-Hydroxy-24-oxocholecalciferol belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Based on a literature review very few articles have been published on 25-Hydroxy-24-oxocholecalciferol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 25-hydroxy-24-oxocholecalciferol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 25-Hydroxy-24-oxocholecalciferol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004191517222D          

 30 32  0  0  0  0            999 V2000
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -4.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -3.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    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
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   -1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  2  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 11 29  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0245686
     RDKit          3D
25-Hydroxy-24-oxocholecalciferol
 72 74  0  0  0  0  0  0  0  0999 V2000
    5.4458    0.3940    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723   -0.1489    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496   -1.3761    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423   -1.1031   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940    0.3788   -1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7657    1.1028    0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    0.7132   -2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    0.4990   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    0.8579   -1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224    0.6660   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    0.4958    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -0.2366    1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -1.2757    1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -0.6929    1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -0.0909   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -1.1483   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    0.9995   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086    2.0328    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    1.8485    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    0.7914   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    0.2498   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -0.6742   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411    1.2924   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3445    0.8387   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8149   -0.0953    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870   -0.4791    1.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2155   -0.5927    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8607   -0.5939    1.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2462   -2.0556    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9485    0.0907   -0.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940   -0.0028    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097    1.2633    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273   -2.2172   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1678   -1.5436    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7911   -1.4348   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6365   -1.6574   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8191    0.6169   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598    1.9917   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    1.7532   -2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024    0.0011   -2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689    1.3554   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    1.2958   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    0.5138    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824   -0.7974    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -1.6078    2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -2.1922    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    0.0321    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536   -1.5166    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235   -0.7023   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727   -1.6674   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -1.9319   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367    1.3272   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    3.0334    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087    1.9144    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    2.8061    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    1.5997    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    1.3741   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -0.4152    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472   -0.3477   -2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -0.5300   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738   -1.7501   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366    1.9382    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.9957   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9783    1.7846   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6960    0.5046   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9395   -0.7919    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6320    0.2562    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4472   -1.5157    2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8035   -2.1275   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556   -2.6240    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2497   -2.4760    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8693   -0.1961   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  8  2  1  0
 17 11  1  0
 20 15  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
M  END


  Mrv1533004191517222D          

 30 32  0  0  0  0            999 V2000
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -4.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -3.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    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
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   -1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  2  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 11 29  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245686

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(=O)C(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-24,28,30H,1,6-9,12-17H2,2-5H3

> <INCHI_KEY>
DDZHNKIBJQESJA-UHFFFAOYSA-N

> <FORMULA>
C27H42O3

> <MOLECULAR_WEIGHT>
414.63

> <EXACT_MASS>
414.313395212

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
49.5701147328009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-6-{4-[2-(5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-octahydro-1H-inden-1-yl}-2-methylheptan-3-one

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
5.142970168333334

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.384341369959035

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.543841662265901

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184889941335602

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
125.59979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-6-{4-[2-(5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-hexahydro-1H-inden-1-yl}-2-methylheptan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245686
     RDKit          3D
25-Hydroxy-24-oxocholecalciferol
 72 74  0  0  0  0  0  0  0  0999 V2000
    5.4458    0.3940    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723   -0.1489    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496   -1.3761    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423   -1.1031   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940    0.3788   -1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7657    1.1028    0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    0.7132   -2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    0.4990   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    0.8579   -1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224    0.6660   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    0.4958    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -0.2366    1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -1.2757    1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -0.6929    1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -0.0909   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -1.1483   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    0.9995   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086    2.0328    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    1.8485    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    0.7914   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    0.2498   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -0.6742   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411    1.2924   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3445    0.8387   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8149   -0.0953    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870   -0.4791    1.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2155   -0.5927    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8607   -0.5939    1.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2462   -2.0556    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9485    0.0907   -0.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940   -0.0028    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097    1.2633    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273   -2.2172   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1678   -1.5436    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7911   -1.4348   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6365   -1.6574   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8191    0.6169   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598    1.9917   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    1.7532   -2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024    0.0011   -2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689    1.3554   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    1.2958   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    0.5138    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824   -0.7974    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -1.6078    2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -2.1922    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    0.0321    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536   -1.5166    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235   -0.7023   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727   -1.6674   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -1.9319   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367    1.3272   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    3.0334    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087    1.9144    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    2.8061    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    1.5997    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    1.3741   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -0.4152    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472   -0.3477   -2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -0.5300   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738   -1.7501   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366    1.9382    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.9957   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9783    1.7846   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6960    0.5046   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9395   -0.7919    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6320    0.2562    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4472   -1.5157    2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8035   -2.1275   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556   -2.6240    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2497   -2.4760    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8693   -0.1961   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  8  2  1  0
 17 11  1  0
 20 15  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.839  -6.118   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.869  -4.974   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.315  -7.583   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.791  -9.048   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.850  -8.059   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.779  -7.107   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.590   2.547   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.590   4.087   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.257   4.857   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.257   6.397   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.590   7.167   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924   6.397   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.924   4.857   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.258   7.167   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.923   4.087   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.429  -3.604   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    2   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22                                                            
CONECT   25   19                                                            
CONECT   26   15   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   11   14   30                                             
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0245686
HETATM    1  C1  UNL     1       5.446   0.394   1.324  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.872  -0.149   0.209  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.750  -1.376   0.203  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.842  -1.103  -0.844  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.894   0.379  -1.176  1.00  0.00           C  
HETATM    6  O1  UNL     1       7.766   1.103   0.016  1.00  0.00           O  
HETATM    7  C6  UNL     1       6.664   0.713  -2.013  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.507   0.499  -1.034  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.271   0.858  -1.369  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.122   0.666  -0.602  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.102   0.496   0.079  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.152  -0.237   1.402  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.041  -1.276   1.479  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.308  -0.693   1.236  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.336  -0.091  -0.164  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.122  -1.148  -1.168  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.746   1.000  -0.254  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.209   2.033   0.691  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.306   1.848   0.704  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.509   0.791  -0.366  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.878   0.250  -0.408  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.092  -0.674  -1.558  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.941   1.292  -0.341  1.00  0.00           C  
HETATM   24  C23 UNL     1      -5.344   0.839  -0.404  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.815  -0.095   0.621  1.00  0.00           C  
HETATM   26  O2  UNL     1      -5.087  -0.479   1.501  1.00  0.00           O  
HETATM   27  C25 UNL     1      -7.216  -0.593   0.589  1.00  0.00           C  
HETATM   28  C26 UNL     1      -7.861  -0.594   1.944  1.00  0.00           C  
HETATM   29  C27 UNL     1      -7.246  -2.056   0.120  1.00  0.00           C  
HETATM   30  O3  UNL     1      -7.948   0.091  -0.390  1.00  0.00           O  
HETATM   31  H1  UNL     1       5.694  -0.003   2.300  1.00  0.00           H  
HETATM   32  H2  UNL     1       4.810   1.263   1.350  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.127  -2.217  -0.147  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.168  -1.544   1.206  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.791  -1.435  -0.370  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.636  -1.657  -1.784  1.00  0.00           H  
HETATM   37  H7  UNL     1       8.819   0.617  -1.703  1.00  0.00           H  
HETATM   38  H8  UNL     1       7.360   1.992  -0.152  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.707   1.753  -2.345  1.00  0.00           H  
HETATM   40  H10 UNL     1       6.502   0.001  -2.817  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.269   1.355  -2.387  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.352   1.296  -1.583  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.987   0.514   2.183  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.082  -0.797   1.552  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.045  -1.608   2.564  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.275  -2.192   0.910  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.509   0.032   2.025  1.00  0.00           H  
HETATM   48  H18 UNL     1      -1.054  -1.517   1.222  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.024  -0.702  -2.181  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.873  -1.667  -1.000  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.871  -1.932  -1.095  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.737   1.327  -1.303  1.00  0.00           H  
HETATM   53  H23 UNL     1       0.400   3.033   0.252  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.609   1.914   1.721  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.819   2.806   0.391  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.718   1.600   1.676  1.00  0.00           H  
HETATM   57  H27 UNL     1      -1.274   1.374  -1.335  1.00  0.00           H  
HETATM   58  H28 UNL     1      -3.062  -0.415   0.519  1.00  0.00           H  
HETATM   59  H29 UNL     1      -4.047  -0.348  -2.074  1.00  0.00           H  
HETATM   60  H30 UNL     1      -2.293  -0.530  -2.303  1.00  0.00           H  
HETATM   61  H31 UNL     1      -3.174  -1.750  -1.292  1.00  0.00           H  
HETATM   62  H32 UNL     1      -3.837   1.938   0.573  1.00  0.00           H  
HETATM   63  H33 UNL     1      -3.767   1.996  -1.192  1.00  0.00           H  
HETATM   64  H34 UNL     1      -5.978   1.785  -0.245  1.00  0.00           H  
HETATM   65  H35 UNL     1      -5.696   0.505  -1.415  1.00  0.00           H  
HETATM   66  H36 UNL     1      -8.939  -0.792   1.825  1.00  0.00           H  
HETATM   67  H37 UNL     1      -7.632   0.256   2.590  1.00  0.00           H  
HETATM   68  H38 UNL     1      -7.447  -1.516   2.459  1.00  0.00           H  
HETATM   69  H39 UNL     1      -6.804  -2.127  -0.899  1.00  0.00           H  
HETATM   70  H40 UNL     1      -6.556  -2.624   0.781  1.00  0.00           H  
HETATM   71  H41 UNL     1      -8.250  -2.476   0.124  1.00  0.00           H  
HETATM   72  H42 UNL     1      -8.869  -0.196  -0.439  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3    8
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6    7   37
CONECT    6   38
CONECT    7    8   39   40
CONECT    8    9    9
CONECT    9   10   41
CONECT   10   11   11   42
CONECT   11   12   17
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   17   20
CONECT   16   49   50   51
CONECT   17   18   52
CONECT   18   19   53   54
CONECT   19   20   55   56
CONECT   20   21   57
CONECT   21   22   23   58
CONECT   22   59   60   61
CONECT   23   24   62   63
CONECT   24   25   64   65
CONECT   25   26   26   27
CONECT   27   28   29   30
CONECT   28   66   67   68
CONECT   29   69   70   71
CONECT   30   72
END

HMDB0245686
     RDKit          3D
25-Hydroxy-24-oxocholecalciferol
 72 74  0  0  0  0  0  0  0  0999 V2000
    5.4458    0.3940    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723   -0.1489    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496   -1.3761    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423   -1.1031   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940    0.3788   -1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7657    1.1028    0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    0.7132   -2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    0.4990   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    0.8579   -1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224    0.6660   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    0.4958    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -0.2366    1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -1.2757    1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -0.6929    1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -0.0909   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -1.1483   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    0.9995   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086    2.0328    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    1.8485    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    0.7914   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    0.2498   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -0.6742   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411    1.2924   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3445    0.8387   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8149   -0.0953    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870   -0.4791    1.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2155   -0.5927    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8607   -0.5939    1.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2462   -2.0556    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9485    0.0907   -0.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940   -0.0028    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097    1.2633    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273   -2.2172   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1678   -1.5436    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7911   -1.4348   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6365   -1.6574   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8191    0.6169   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598    1.9917   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    1.7532   -2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024    0.0011   -2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689    1.3554   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    1.2958   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    0.5138    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824   -0.7974    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -1.6078    2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -2.1922    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    0.0321    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536   -1.5166    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235   -0.7023   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727   -1.6674   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -1.9319   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367    1.3272   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    3.0334    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087    1.9144    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    2.8061    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    1.5997    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    1.3741   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -0.4152    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472   -0.3477   -2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -0.5300   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738   -1.7501   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366    1.9382    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.9957   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9783    1.7846   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6960    0.5046   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9395   -0.7919    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6320    0.2562    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4472   -1.5157    2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8035   -2.1275   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556   -2.6240    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2497   -2.4760    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8693   -0.1961   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  8  2  1  0
 17 11  1  0
 20 15  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₃

Average Molecular Weight

414.63

Monoisotopic Molecular Weight

414.313395212

IUPAC Name

2-hydroxy-6-{4-[2-(5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-octahydro-1H-inden-1-yl}-2-methylheptan-3-one

Traditional Name

2-hydroxy-6-{4-[2-(5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-hexahydro-1H-inden-1-yl}-2-methylheptan-3-one

CAS Registry Number

Not Available

SMILES

CC(CCC(=O)C(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=C

InChI Identifier

InChI=1S/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-24,28,30H,1,6-9,12-17H2,2-5H3

InChI Key

DDZHNKIBJQESJA-UHFFFAOYSA-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

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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
logP	5.65	ALOGPS
logP	5.14	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.54	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.6 m³·mol⁻¹	ChemAxon
Polarizability	49.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	233.243	30932474
DeepCCS	[M+Na]+	208.47	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
25-Hydroxy-24-oxocholecalciferol	CC(CCC(=O)C(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=C	3537.9	Standard polar	33892256
25-Hydroxy-24-oxocholecalciferol	CC(CCC(=O)C(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=C	3178.0	Standard non polar	33892256
25-Hydroxy-24-oxocholecalciferol	CC(CCC(=O)C(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=C	3461.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
25-Hydroxy-24-oxocholecalciferol,3TMS,isomer #1	C=C1CCC(O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CC=C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	3437.2	Semi standard non polar	33892256
25-Hydroxy-24-oxocholecalciferol,3TMS,isomer #1	C=C1CCC(O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CC=C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	3305.4	Standard non polar	33892256
25-Hydroxy-24-oxocholecalciferol,3TMS,isomer #1	C=C1CCC(O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CC=C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	3570.9	Standard polar	33892256
25-Hydroxy-24-oxocholecalciferol,3TBDMS,isomer #1	C=C1CCC(O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C	4137.6	Semi standard non polar	33892256
25-Hydroxy-24-oxocholecalciferol,3TBDMS,isomer #1	C=C1CCC(O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C	3913.6	Standard non polar	33892256
25-Hydroxy-24-oxocholecalciferol,3TBDMS,isomer #1	C=C1CCC(O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C	3737.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxy-24-oxocholecalciferol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5029000000-dc56a284c4b0640ec319	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxy-24-oxocholecalciferol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxy-24-oxocholecalciferol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxy-24-oxocholecalciferol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxy-24-oxocholecalciferol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxy-24-oxocholecalciferol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxy-24-oxocholecalciferol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxy-24-oxocholecalciferol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxy-24-oxocholecalciferol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxy-24-oxocholecalciferol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxy-24-oxocholecalciferol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxy-24-oxocholecalciferol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxy-24-oxocholecalciferol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Hydroxy-24-oxocholecalciferol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxy-24-oxocholecalciferol 10V, Positive-QTOF	splash10-00os-0459300000-52cab59ab4edd737f193	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxy-24-oxocholecalciferol 20V, Positive-QTOF	splash10-0g6r-2496100000-6c73f701e005a5067cac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxy-24-oxocholecalciferol 40V, Positive-QTOF	splash10-0avl-4950000000-8ff21fa31d3b478fb5f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxy-24-oxocholecalciferol 10V, Negative-QTOF	splash10-03dj-0004900000-e5d9e2686296af8da02f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxy-24-oxocholecalciferol 20V, Negative-QTOF	splash10-08fr-9306600000-9c396853998cfe877b71	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxy-24-oxocholecalciferol 40V, Negative-QTOF	splash10-0bti-7029200000-1e5af33141e2c3488507	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

21236990

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76066093

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 25-Hydroxy-24-oxocholecalciferol (HMDB0245686)

MOL for HMDB0245686 (25-Hydroxy-24-oxocholecalciferol)

3D MOL for HMDB0245686 (25-Hydroxy-24-oxocholecalciferol)

3D SDF for HMDB0245686 (25-Hydroxy-24-oxocholecalciferol)

3D-SDF for HMDB0245686 (25-Hydroxy-24-oxocholecalciferol)

PDB for HMDB0245686 (25-Hydroxy-24-oxocholecalciferol)

3D PDB for HMDB0245686 (25-Hydroxy-24-oxocholecalciferol)

SMILES for HMDB0245686 (25-Hydroxy-24-oxocholecalciferol)

INCHI for HMDB0245686 (25-Hydroxy-24-oxocholecalciferol)

Structure for HMDB0245686 (25-Hydroxy-24-oxocholecalciferol)

3D Structure for HMDB0245686 (25-Hydroxy-24-oxocholecalciferol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra