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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-23 12:26:48 UTC

Update Date

2022-03-07 02:49:32 UTC

HMDB ID

HMDB0006500

Secondary Accession Numbers

HMDB06500

Metabolite Identification

Common Name

Previtamin D3

Description

Previtamin D3, also known as tachysterol(3) or precalciferol, 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 Previtamin D3.

Structure

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

  Mrv0541 02231220402D          

 29 31  0  0  1  0            999 V2000
   14.2191  -12.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0768  -12.9999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8574  -12.7485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0768  -13.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3389  -13.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8574  -14.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3625  -12.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1138  -11.9644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0768  -12.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3625  -14.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6479  -12.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9210  -11.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6479  -13.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5628  -11.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1773  -11.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3625  -15.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9845  -10.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6479  -15.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2407  -10.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9336  -15.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9336  -14.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0480   -9.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6898   -9.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2191  -15.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2191  -13.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5045  -15.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5045  -14.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2191  -16.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0613  -14.4353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  6  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 29  4  1  6  0  0  0
M  END

HMDB0006500
     RDKit          3D
Previtamin D3
 72 74  0  0  0  0  0  0  0  0999 V2000
   -5.7938    1.5528    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    1.8394    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    0.8470    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0344   -0.3859    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -1.5153    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -2.0297    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352   -3.3668    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754   -4.0737    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -3.7869    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -2.3486   -0.1794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3875   -2.1234   -1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225   -1.5184    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -1.2688    1.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -1.0868    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -1.9033    0.1870 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2325   -1.1073   -0.7693 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5336   -1.7652   -2.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949   -0.7622   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    0.0253   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225    1.3775   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854    2.2442   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025    3.6012   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639    2.4351    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    1.4987    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995    1.9894   -0.8418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0246    0.9580   -1.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    3.1427   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583    3.1752   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0169    0.8225   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3180    2.4930   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2666    1.2622    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2358   -0.4104    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -2.3168    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -3.8716    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -5.1608    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -4.1828    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720   -4.3207   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -4.2700    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -2.2400   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -1.0986   -1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.9078   -2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -0.5814    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -2.0806    2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   -0.3979    2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483    0.0091    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -1.3320    2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288   -2.7905    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971   -0.1602   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -1.5042   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490   -1.3422   -2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -2.8678   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689   -1.7585    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -0.2958    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2907    0.2837    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100   -0.5019   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161    1.2036   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565    1.8682   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    1.7464    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    4.1278   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    3.5457   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905    4.2252    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980    1.7144    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817    2.2195    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    3.4434    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942    2.5308    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955    1.0958    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    2.3557   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    1.3052   -2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422    2.9078   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    4.0869   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127    3.7009   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370    3.8007    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  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  1  0
 21 22  1  0
 21 23  1  0
  3 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28  2  1  0
 12  6  1  0
 15 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  1
 16 48  1  6
 17 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 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
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  1
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
M  END

  Mrv0541 02231220402D          

 29 31  0  0  1  0            999 V2000
   14.2191  -12.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0768  -12.9999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8574  -12.7485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0768  -13.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3389  -13.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8574  -14.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3625  -12.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1138  -11.9644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0768  -12.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3625  -14.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6479  -12.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9210  -11.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6479  -13.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5628  -11.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1773  -11.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3625  -15.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9845  -10.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6479  -15.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2407  -10.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9336  -15.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9336  -14.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0480   -9.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6898   -9.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2191  -15.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2191  -13.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5045  -15.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5045  -14.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2191  -16.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0613  -14.4353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  6  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 29  4  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0006500

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCC[C@@H](C)[C@H]1CCC2([H])C(=CCC[C@]12C)\C=C/C1=C(C)CC[C@H](O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26?,27-/m1/s1

> <INCHI_KEY>
YUGCAAVRZWBXEQ-QEYGBBHESA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
48.048247762622516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-3-[(Z)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
7.38

> <JCHEM_LOGP>
7.067527084333333

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.3144263764392

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3490699029454927

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.29699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-3-[(Z)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0006500
     RDKit          3D
Previtamin D3
 72 74  0  0  0  0  0  0  0  0999 V2000
   -5.7938    1.5528    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    1.8394    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    0.8470    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0344   -0.3859    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -1.5153    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -2.0297    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352   -3.3668    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754   -4.0737    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -3.7869    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -2.3486   -0.1794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3875   -2.1234   -1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225   -1.5184    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -1.2688    1.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -1.0868    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -1.9033    0.1870 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2325   -1.1073   -0.7693 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5336   -1.7652   -2.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949   -0.7622   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    0.0253   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225    1.3775   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854    2.2442   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025    3.6012   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639    2.4351    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    1.4987    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995    1.9894   -0.8418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0246    0.9580   -1.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    3.1427   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583    3.1752   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0169    0.8225   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3180    2.4930   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2666    1.2622    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2358   -0.4104    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -2.3168    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -3.8716    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -5.1608    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -4.1828    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720   -4.3207   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -4.2700    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -2.2400   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -1.0986   -1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.9078   -2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -0.5814    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -2.0806    2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   -0.3979    2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483    0.0091    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -1.3320    2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288   -2.7905    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971   -0.1602   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -1.5042   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490   -1.3422   -2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -2.8678   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689   -1.7585    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -0.2958    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2907    0.2837    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100   -0.5019   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161    1.2036   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565    1.8682   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    1.7464    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    4.1278   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    3.5457   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905    4.2252    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980    1.7144    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817    2.2195    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    3.4434    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942    2.5308    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955    1.0958    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    2.3557   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    1.3052   -2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422    2.9078   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    4.0869   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127    3.7009   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370    3.8007    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  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  1  0
 21 22  1  0
 21 23  1  0
  3 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28  2  1  0
 12  6  1  0
 15 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  1
 16 48  1  6
 17 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 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
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  1
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      26.542 -24.266   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      31.877 -24.266   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.334 -23.797   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.877 -25.806   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.233 -25.036   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.334 -26.276   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.543 -23.496   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.812 -22.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.877 -22.726   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.543 -26.576   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.209 -24.266   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.319 -22.016   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.209 -25.806   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.784 -21.187   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.798 -20.552   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.543 -28.116   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.304 -20.235   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.209 -28.886   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.783 -18.771   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.876 -28.116   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.876 -26.576   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      39.290 -18.454   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.754 -17.625   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.542 -28.886   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.542 -25.806   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.208 -28.116   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.208 -26.576   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.542 -30.426   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      31.848 -26.946   0.000  0.00  0.00           H+0
CONECT    1   25                                                            
CONECT    2    3    4    7    9                                             
CONECT    3    2    5    8                                                  
CONECT    4    2    6   10   29                                             
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
CONECT    7    2   11                                                       
CONECT    8    3   12   14                                                  
CONECT    9    2                                                            
CONECT   10    4   13   16                                                  
CONECT   11    7   13                                                       
CONECT   12    8   15                                                       
CONECT   13   10   11                                                       
CONECT   14    8                                                            
CONECT   15   12   17                                                       
CONECT   16   10   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   22   23                                                  
CONECT   20   18   21   24                                                  
CONECT   21   20   25                                                       
CONECT   22   19                                                            
CONECT   23   19                                                            
CONECT   24   20   26   28                                                  
CONECT   25    1   21   27                                                  
CONECT   26   24   27                                                       
CONECT   27   25   26                                                       
CONECT   28   24                                                            
CONECT   29    4                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0006500
HETATM    1  C1  UNL     1      -5.794   1.553   0.129  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.372   1.839   0.193  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.432   0.847   0.475  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.034  -0.386   0.667  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.563  -1.515   0.842  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.240  -2.030   0.901  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.235  -3.367   1.179  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.975  -4.074   1.277  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.119  -3.787   0.102  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.074  -2.349  -0.179  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.387  -2.123  -1.592  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.923  -1.518   0.674  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.159  -1.269   1.923  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.286  -1.087   1.458  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.412  -1.903   0.187  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.232  -1.107  -0.769  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.534  -1.765  -2.075  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.495  -0.762  -0.032  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.503   0.025  -0.749  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.023   1.377  -1.221  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.585   2.244  -0.075  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.102   3.601  -0.523  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.664   2.435   0.957  1.00  0.00           C  
HETATM   24  C24 UNL     1      -2.148   1.499   0.575  1.00  0.00           C  
HETATM   25  C25 UNL     1      -1.800   1.989  -0.842  1.00  0.00           C  
HETATM   26  O1  UNL     1      -2.025   0.958  -1.722  1.00  0.00           O  
HETATM   27  C26 UNL     1      -2.770   3.143  -1.142  1.00  0.00           C  
HETATM   28  C27 UNL     1      -3.858   3.175  -0.096  1.00  0.00           C  
HETATM   29  H1  UNL     1      -6.017   0.822  -0.683  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.318   2.493  -0.217  1.00  0.00           H  
HETATM   31  H3  UNL     1      -6.267   1.262   1.107  1.00  0.00           H  
HETATM   32  H4  UNL     1      -5.236  -0.410   0.691  1.00  0.00           H  
HETATM   33  H5  UNL     1      -4.409  -2.317   0.979  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.200  -3.872   1.330  1.00  0.00           H  
HETATM   35  H7  UNL     1      -1.323  -5.161   1.066  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.500  -4.183   2.247  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.572  -4.321  -0.794  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.881  -4.270   0.316  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.496  -2.240  -1.560  1.00  0.00           H  
HETATM   40  H12 UNL     1      -0.223  -1.099  -1.960  1.00  0.00           H  
HETATM   41  H13 UNL     1      -0.047  -2.908  -2.293  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.019  -0.581   0.075  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.120  -2.081   2.660  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.539  -0.398   2.493  1.00  0.00           H  
HETATM   45  H17 UNL     1       1.348   0.009   1.275  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.017  -1.332   2.225  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.029  -2.790   0.465  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.697  -0.160  -0.981  1.00  0.00           H  
HETATM   49  H21 UNL     1       3.576  -1.504  -2.354  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.949  -1.342  -2.939  1.00  0.00           H  
HETATM   51  H23 UNL     1       2.488  -2.868  -2.044  1.00  0.00           H  
HETATM   52  H24 UNL     1       3.969  -1.759   0.223  1.00  0.00           H  
HETATM   53  H25 UNL     1       3.320  -0.296   0.954  1.00  0.00           H  
HETATM   54  H26 UNL     1       5.291   0.284   0.033  1.00  0.00           H  
HETATM   55  H27 UNL     1       5.110  -0.502  -1.509  1.00  0.00           H  
HETATM   56  H28 UNL     1       3.116   1.204  -1.856  1.00  0.00           H  
HETATM   57  H29 UNL     1       4.757   1.868  -1.876  1.00  0.00           H  
HETATM   58  H30 UNL     1       2.720   1.746   0.406  1.00  0.00           H  
HETATM   59  H31 UNL     1       3.832   4.128  -1.170  1.00  0.00           H  
HETATM   60  H32 UNL     1       2.098   3.546  -0.977  1.00  0.00           H  
HETATM   61  H33 UNL     1       2.990   4.225   0.395  1.00  0.00           H  
HETATM   62  H34 UNL     1       4.498   1.714   1.784  1.00  0.00           H  
HETATM   63  H35 UNL     1       5.682   2.220   0.569  1.00  0.00           H  
HETATM   64  H36 UNL     1       4.570   3.443   1.392  1.00  0.00           H  
HETATM   65  H37 UNL     1      -2.294   2.531   1.160  1.00  0.00           H  
HETATM   66  H38 UNL     1      -1.296   1.096   1.046  1.00  0.00           H  
HETATM   67  H39 UNL     1      -0.789   2.356  -0.825  1.00  0.00           H  
HETATM   68  H40 UNL     1      -2.553   1.305  -2.485  1.00  0.00           H  
HETATM   69  H41 UNL     1      -3.242   2.908  -2.115  1.00  0.00           H  
HETATM   70  H42 UNL     1      -2.205   4.087  -1.196  1.00  0.00           H  
HETATM   71  H43 UNL     1      -4.713   3.701  -0.676  1.00  0.00           H  
HETATM   72  H44 UNL     1      -3.637   3.801   0.775  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   28
CONECT    3    4   24
CONECT    4    5    5   32
CONECT    5    6   33
CONECT    6    7    7   12
CONECT    7    8   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   12   15
CONECT   11   39   40   41
CONECT   12   13   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47
CONECT   16   17   18   48
CONECT   17   49   50   51
CONECT   18   19   52   53
CONECT   19   20   54   55
CONECT   20   21   56   57
CONECT   21   22   23   58
CONECT   22   59   60   61
CONECT   23   62   63   64
CONECT   24   25   65   66
CONECT   25   26   27   67
CONECT   26   68
CONECT   27   28   69   70
CONECT   28   71   72
END

HMDB0006500
     RDKit          3D
Previtamin D3
 72 74  0  0  0  0  0  0  0  0999 V2000
   -5.7938    1.5528    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    1.8394    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    0.8470    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0344   -0.3859    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -1.5153    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -2.0297    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352   -3.3668    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754   -4.0737    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -3.7869    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -2.3486   -0.1794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3875   -2.1234   -1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225   -1.5184    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -1.2688    1.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -1.0868    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -1.9033    0.1870 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2325   -1.1073   -0.7693 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5336   -1.7652   -2.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949   -0.7622   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    0.0253   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225    1.3775   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854    2.2442   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025    3.6012   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639    2.4351    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    1.4987    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995    1.9894   -0.8418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0246    0.9580   -1.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    3.1427   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583    3.1752   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0169    0.8225   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3180    2.4930   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2666    1.2622    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2358   -0.4104    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -2.3168    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -3.8716    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -5.1608    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -4.1828    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720   -4.3207   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -4.2700    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -2.2400   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -1.0986   -1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.9078   -2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -0.5814    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -2.0806    2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   -0.3979    2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483    0.0091    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -1.3320    2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288   -2.7905    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971   -0.1602   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -1.5042   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490   -1.3422   -2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -2.8678   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689   -1.7585    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -0.2958    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2907    0.2837    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100   -0.5019   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161    1.2036   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565    1.8682   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    1.7464    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    4.1278   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    3.5457   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905    4.2252    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980    1.7144    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817    2.2195    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    3.4434    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942    2.5308    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955    1.0958    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    2.3557   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    1.3052   -2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422    2.9078   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    4.0869   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127    3.7009   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370    3.8007    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  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  1  0
 21 22  1  0
 21 23  1  0
  3 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28  2  1  0
 12  6  1  0
 15 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  1
 16 48  1  6
 17 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 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
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  1
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta,6Z)-9,10-Secocholesta-5(10),6,8-trien-3-ol	HMDB
(6Z)-(3S)-9,10-Seco-5(10),6,8-cholestatrien-3-ol	HMDB
Previtamin D(3)	HMDB
Previtamin d_3 / precholecalciferol / (6Z)-tacalciol	HMDB
Previtamin D(3), (3beta,6E)-isomer	HMDB
14-Epi-19-nortachysterol	HMDB
Previtamin D(3), (3alpha,6Z)-isomer	HMDB
1,25-Dihydroxy-3-epi-19-nor-previtamin D3	HMDB
Tachysterol(3)	HMDB
Precholecalciferol	HMDB
Precalciferol	HMDB
Tachysterol 3	HMDB
Previtamin D3	MeSH

Chemical Formula

C₂₇H₄₄O

Average Molecular Weight

384.6377

Monoisotopic Molecular Weight

384.33921603

IUPAC Name

(1S)-3-[(Z)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

Traditional Name

(1S)-3-[(Z)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

CAS Registry Number

1173-13-3

SMILES

CC(C)CCC[C@@H](C)[C@H]1CCC2([H])C(=CCC[C@]12C)\C=C/C1=C(C)CC[C@H](O)C1

InChI Identifier

InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26?,27-/m1/s1

InChI Key

YUGCAAVRZWBXEQ-QEYGBBHESA-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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0006500)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0006500)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00037 g/L	ALOGPS
logP	7.38	ALOGPS
logP	7.07	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	18.31	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	124.3 m³·mol⁻¹	ChemAxon
Polarizability	48.05 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	194.673	31661259
DarkChem	[M-H]-	194.99	31661259
DeepCCS	[M-2H]-	228.717	30932474
DeepCCS	[M+Na]+	204.076	30932474
AllCCS	[M+H]+	203.9	32859911
AllCCS	[M+H-H2O]+	201.5	32859911
AllCCS	[M+NH4]+	206.1	32859911
AllCCS	[M+Na]+	206.7	32859911
AllCCS	[M-H]-	204.9	32859911
AllCCS	[M+Na-2H]-	206.7	32859911
AllCCS	[M+HCOO]-	208.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.34 minutes	32390414
Predicted by Siyang on May 30, 2022	30.1472 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.6 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3827.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	965.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	355.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	483.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	690.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1388.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1216.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	105.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2545.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	805.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2386.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	924.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	643.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	459.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	880.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Previtamin D3	CC(C)CCC[C@@H](C)[C@H]1CCC2([H])C(=CCC[C@]12C)\C=C/C1=C(C)CC[C@H](O)C1	3793.5	Standard polar	33892256
Previtamin D3	CC(C)CCC[C@@H](C)[C@H]1CCC2([H])C(=CCC[C@]12C)\C=C/C1=C(C)CC[C@H](O)C1	3179.4	Standard non polar	33892256
Previtamin D3	CC(C)CCC[C@@H](C)[C@H]1CCC2([H])C(=CCC[C@]12C)\C=C/C1=C(C)CC[C@H](O)C1	3135.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Previtamin D3,1TMS,isomer #1	CC1=C(/C=C\C2=CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O[Si](C)(C)C)CC1	3165.9	Semi standard non polar	33892256
Previtamin D3,1TBDMS,isomer #1	CC1=C(/C=C\C2=CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1	3387.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Previtamin D3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aou-3029000000-a763d8761e43e391b03a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Previtamin D3 GC-MS (1 TMS) - 70eV, Positive	splash10-0006-8207900000-5e6f5c8698fcd5e9bbd8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Previtamin 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 - Previtamin D3 10V, Positive-QTOF	splash10-014r-0129000000-015a6d1d725487e37f53	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Previtamin D3 20V, Positive-QTOF	splash10-0ab9-4796000000-6e3f939ebe58c4a08def	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Previtamin D3 40V, Positive-QTOF	splash10-0a4i-9268000000-37051f03d804993ffff4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Previtamin D3 10V, Negative-QTOF	splash10-001i-0009000000-8ff4cced50a3c638abba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Previtamin D3 20V, Negative-QTOF	splash10-001i-0009000000-6c4d19908d24b76afd02	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Previtamin D3 40V, Negative-QTOF	splash10-066r-1139000000-5cbc7e24c55d3a387d1d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Previtamin D3 10V, Positive-QTOF	splash10-0ap0-0269000000-5f5e9ae9309d1b41b38d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Previtamin D3 20V, Positive-QTOF	splash10-0ac9-9788000000-f8ee07f6c9798b518324	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Previtamin D3 40V, Positive-QTOF	splash10-07m4-7940000000-ee1e441ab9c77e93bb16	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Previtamin D3 10V, Negative-QTOF	splash10-001i-0009000000-4d7a5f3b63c0fb62f1d7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Previtamin D3 20V, Negative-QTOF	splash10-001i-0009000000-f6aaa09c488a652fefd4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Previtamin D3 40V, Negative-QTOF	splash10-001i-1249000000-73f138164424c30c61f0	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB023943

KNApSAcK ID

Not Available

Chemspider ID

9375051

KEGG Compound ID

C07711

BioCyc ID

Not Available

BiGG ID

2288991

Wikipedia Link

Previtamin D3

METLIN ID

Not Available

PubChem Compound

11199982

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

PD3

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Velluz, Leon; Amiard, Gaston. Precursors for vitamin D2 or calciferol and for vitamin D3. (1952), FR 999987 19520206 CAN 51:30144 AN 1957:30144

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Previtamin D3 (HMDB0006500)

MOL for HMDB0006500 (Previtamin D3)

3D MOL for HMDB0006500 (Previtamin D3)

3D SDF for HMDB0006500 (Previtamin D3)

3D-SDF for HMDB0006500 (Previtamin D3)

PDB for HMDB0006500 (Previtamin D3)

3D PDB for HMDB0006500 (Previtamin D3)

SMILES for HMDB0006500 (Previtamin D3)

INCHI for HMDB0006500 (Previtamin D3)

Structure for HMDB0006500 (Previtamin D3)

3D Structure for HMDB0006500 (Previtamin D3)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra