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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:25:55 UTC

Update Date

2022-03-07 03:17:46 UTC

HMDB ID

HMDB0060508

Secondary Accession Numbers

HMDB60508

Metabolite Identification

Common Name

Secalciferol

Description

Secalciferol 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. Secalciferol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05161318252D          

 30 32  0  0  0  0            999 V2000
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    0.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.3409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8342    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211    1.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 18  1  2  0  0  0  0
 18  8  1  0  0  0  0
 19  2  1  0  0  0  0
 19  9  1  0  0  0  0
 20  7  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  2  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 22 17  1  0  0  0  0
 23 13  1  0  0  0  0
 23 19  1  0  0  0  0
 24 14  1  0  0  0  0
 24 20  1  0  0  0  0
 25 15  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  1  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 22 28  1  1  0  0  0
 25 29  1  1  0  0  0
 30 26  1  0  0  0  0
M  END

HMDB0060508
     RDKit          3D
Secalciferol
 74 76  0  0  0  0  0  0  0  0999 V2000
   -6.5437   -0.6300    2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4183    0.0868    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6631    0.4598    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3495    1.4619   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680    2.4388   -0.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2092    3.4467   -1.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9290    1.7483   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1168    0.4930    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841   -0.2975    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    0.0668    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -0.6553    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -1.9302    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899   -2.7809    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -2.7345   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -1.4163   -0.7135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0213   -1.3221   -2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -0.2778   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    0.0538    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -0.5973    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -0.8486   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009   -1.4541   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567   -2.8826   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -0.6762   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    0.7275   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690    1.5637   -1.2373 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0108    2.8530   -1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8502    1.7767    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799    0.5082    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    2.4005    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9364    2.6918    0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6690   -0.9169    2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5090   -0.9286    2.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0772   -0.4860   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4069    0.8212    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2431    2.0502   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0597    0.9193   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927    2.8190    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0137    3.4482   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541    2.4616    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491    1.6086   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190   -1.2414    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528    0.9960   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -1.6799    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -2.4598    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -2.6322    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -3.8504    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -3.2551   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399   -3.4533   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -0.4202   -2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -2.1914   -2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364   -1.3623   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    0.5787   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    1.1606    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221   -0.2479    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -1.4756    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688    0.1601    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    0.1900   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -1.3586   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969   -3.1828    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -3.6112   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234   -3.0493   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312   -0.7720    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9936   -1.2901   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    0.8560   -2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228    1.2579   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1850    1.2131   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128    3.4098   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5251    0.6898    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335    0.1321    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460   -0.2627   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    2.5034    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528    3.4418    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586    1.8091    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7335    3.3274   -0.6844 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  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 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  1  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  1
  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
 25 66  1  6
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
M  END


  Mrv0541 05161318252D          

 30 32  0  0  0  0            999 V2000
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    0.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.3409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8342    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211    1.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 18  1  2  0  0  0  0
 18  8  1  0  0  0  0
 19  2  1  0  0  0  0
 19  9  1  0  0  0  0
 20  7  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  2  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 22 17  1  0  0  0  0
 23 13  1  0  0  0  0
 23 19  1  0  0  0  0
 24 14  1  0  0  0  0
 24 20  1  0  0  0  0
 25 15  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  1  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 22 28  1  1  0  0  0
 25 29  1  1  0  0  0
 30 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060508

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC[C@@H](O)C(C)(C)O)C1CCC2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/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/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11+/t19?,22-,23?,24?,25+,27+/m0/s1

> <INCHI_KEY>
FCKJYANJHNLEEP-PSQIUDODSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.6365

> <EXACT_MASS>
416.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.645875342210516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
4.579442462666668

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.325111733971049

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.849642780244135

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184890847799178

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
126.42209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060508
     RDKit          3D
Secalciferol
 74 76  0  0  0  0  0  0  0  0999 V2000
   -6.5437   -0.6300    2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4183    0.0868    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6631    0.4598    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3495    1.4619   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680    2.4388   -0.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2092    3.4467   -1.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9290    1.7483   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1168    0.4930    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841   -0.2975    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    0.0668    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -0.6553    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -1.9302    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899   -2.7809    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -2.7345   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -1.4163   -0.7135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0213   -1.3221   -2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -0.2778   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    0.0538    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -0.5973    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -0.8486   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009   -1.4541   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567   -2.8826   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -0.6762   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    0.7275   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690    1.5637   -1.2373 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0108    2.8530   -1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8502    1.7767    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799    0.5082    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    2.4005    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9364    2.6918    0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6690   -0.9169    2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5090   -0.9286    2.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0772   -0.4860   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4069    0.8212    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2431    2.0502   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0597    0.9193   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927    2.8190    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0137    3.4482   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541    2.4616    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491    1.6086   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190   -1.2414    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528    0.9960   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -1.6799    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -2.4598    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -2.6322    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -3.8504    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -3.2551   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399   -3.4533   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -0.4202   -2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -2.1914   -2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364   -1.3623   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    0.5787   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    1.1606    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221   -0.2479    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -1.4756    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688    0.1601    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    0.1900   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -1.3586   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969   -3.1828    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -3.6112   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234   -3.0493   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312   -0.7720    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9936   -1.2901   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    0.8560   -2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228    1.2579   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1850    1.2131   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128    3.4098   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5251    0.6898    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335    0.1321    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460   -0.2627   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    2.5034    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528    3.4418    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586    1.8091    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7335    3.3274   -0.6844 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  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 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  1  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  1
  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
 25 66  1  6
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.454   2.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.568   0.750   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.429   0.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258  11.313   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.887   0.956   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924  10.543   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.393   0.636   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.424   1.781   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.590  11.313   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.869  -0.828   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.279   2.811   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6    7   16                                                       
CONECT    7    6   20                                                       
CONECT    8   12   18                                                       
CONECT    9   15   19                                                       
CONECT   10   11   20                                                       
CONECT   11   10   21                                                       
CONECT   12    8   22                                                       
CONECT   13   14   23                                                       
CONECT   14   13   24                                                       
CONECT   15    9   25                                                       
CONECT   16    6   27                                                       
CONECT   17   21   22                                                       
CONECT   18    1    8   21                                                  
CONECT   19    2    9   23                                                  
CONECT   20    7   10   24                                                  
CONECT   21   11   17   18                                                  
CONECT   22   12   17   28                                                  
CONECT   23   13   19   27                                                  
CONECT   24   14   20   27                                                  
CONECT   25   15   26   29                                                  
CONECT   26    3    4   25   30                                             
CONECT   27    5   16   23   24                                             
CONECT   28   22                                                            
CONECT   29   25                                                            
CONECT   30   26                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0060508
HETATM    1  C1  UNL     1      -6.544  -0.630   2.178  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.418   0.087   1.066  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.663   0.460   0.339  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.350   1.462  -0.717  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.268   2.439  -0.284  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.209   3.447  -1.227  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.929   1.748  -0.161  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.117   0.493   0.569  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.084  -0.297   0.792  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.761   0.067   0.313  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.665  -0.655   0.483  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.817  -1.930   1.220  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.590  -2.781   1.174  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.118  -2.734  -0.166  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.407  -1.416  -0.714  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.021  -1.322  -2.172  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.341  -0.278  -0.000  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.547   0.054   1.179  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.895  -0.597   0.896  1.00  0.00           C  
HETATM   20  C19 UNL     1       1.792  -0.849  -0.570  1.00  0.00           C  
HETATM   21  C20 UNL     1       2.901  -1.454  -1.274  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.257  -2.883  -1.013  1.00  0.00           C  
HETATM   23  C22 UNL     1       4.202  -0.676  -1.003  1.00  0.00           C  
HETATM   24  C23 UNL     1       4.162   0.727  -1.429  1.00  0.00           C  
HETATM   25  C24 UNL     1       5.369   1.564  -1.237  1.00  0.00           C  
HETATM   26  O2  UNL     1       5.011   2.853  -1.750  1.00  0.00           O  
HETATM   27  C25 UNL     1       5.850   1.777   0.159  1.00  0.00           C  
HETATM   28  C26 UNL     1       6.480   0.508   0.675  1.00  0.00           C  
HETATM   29  C27 UNL     1       4.858   2.400   1.073  1.00  0.00           C  
HETATM   30  O3  UNL     1       6.936   2.692   0.035  1.00  0.00           O  
HETATM   31  H1  UNL     1      -5.669  -0.917   2.729  1.00  0.00           H  
HETATM   32  H2  UNL     1      -7.509  -0.929   2.538  1.00  0.00           H  
HETATM   33  H3  UNL     1      -8.077  -0.486  -0.066  1.00  0.00           H  
HETATM   34  H4  UNL     1      -8.407   0.821   1.085  1.00  0.00           H  
HETATM   35  H5  UNL     1      -8.243   2.050  -0.937  1.00  0.00           H  
HETATM   36  H6  UNL     1      -7.060   0.919  -1.646  1.00  0.00           H  
HETATM   37  H7  UNL     1      -6.593   2.819   0.723  1.00  0.00           H  
HETATM   38  H8  UNL     1      -7.014   3.448  -1.788  1.00  0.00           H  
HETATM   39  H9  UNL     1      -4.254   2.462   0.355  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.549   1.609  -1.193  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.219  -1.241   1.347  1.00  0.00           H  
HETATM   42  H12 UNL     1      -2.653   0.996  -0.225  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.063  -1.680   2.268  1.00  0.00           H  
HETATM   44  H14 UNL     1      -2.695  -2.460   0.789  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.057  -2.632   2.035  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.954  -3.850   1.272  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.609  -3.255  -0.868  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.940  -3.453  -0.081  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.392  -0.420  -2.665  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.351  -2.191  -2.762  1.00  0.00           H  
HETATM   51  H21 UNL     1      -1.136  -1.362  -2.257  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.395   0.579  -0.722  1.00  0.00           H  
HETATM   53  H23 UNL     1       0.637   1.161   1.200  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.122  -0.248   2.152  1.00  0.00           H  
HETATM   55  H25 UNL     1       2.090  -1.476   1.513  1.00  0.00           H  
HETATM   56  H26 UNL     1       2.669   0.160   1.122  1.00  0.00           H  
HETATM   57  H27 UNL     1       1.652   0.190  -1.022  1.00  0.00           H  
HETATM   58  H28 UNL     1       2.759  -1.359  -2.375  1.00  0.00           H  
HETATM   59  H29 UNL     1       3.297  -3.183   0.033  1.00  0.00           H  
HETATM   60  H30 UNL     1       2.701  -3.611  -1.662  1.00  0.00           H  
HETATM   61  H31 UNL     1       4.323  -3.049  -1.373  1.00  0.00           H  
HETATM   62  H32 UNL     1       4.331  -0.772   0.095  1.00  0.00           H  
HETATM   63  H33 UNL     1       4.994  -1.290  -1.473  1.00  0.00           H  
HETATM   64  H34 UNL     1       3.865   0.856  -2.513  1.00  0.00           H  
HETATM   65  H35 UNL     1       3.323   1.258  -0.888  1.00  0.00           H  
HETATM   66  H36 UNL     1       6.185   1.213  -1.889  1.00  0.00           H  
HETATM   67  H37 UNL     1       4.713   3.410  -0.970  1.00  0.00           H  
HETATM   68  H38 UNL     1       7.525   0.690   1.083  1.00  0.00           H  
HETATM   69  H39 UNL     1       5.934   0.132   1.576  1.00  0.00           H  
HETATM   70  H40 UNL     1       6.646  -0.263  -0.102  1.00  0.00           H  
HETATM   71  H41 UNL     1       3.841   2.503   0.662  1.00  0.00           H  
HETATM   72  H42 UNL     1       5.153   3.442   1.398  1.00  0.00           H  
HETATM   73  H43 UNL     1       4.859   1.809   2.032  1.00  0.00           H  
HETATM   74  H44 UNL     1       6.734   3.327  -0.684  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   27   66
CONECT   26   67
CONECT   27   28   29   30
CONECT   28   68   69   70
CONECT   29   71   72   73
CONECT   30   74
END

HMDB0060508
     RDKit          3D
Secalciferol
 74 76  0  0  0  0  0  0  0  0999 V2000
   -6.5437   -0.6300    2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4183    0.0868    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6631    0.4598    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3495    1.4619   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680    2.4388   -0.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2092    3.4467   -1.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9290    1.7483   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1168    0.4930    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841   -0.2975    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    0.0668    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -0.6553    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -1.9302    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899   -2.7809    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -2.7345   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -1.4163   -0.7135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0213   -1.3221   -2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -0.2778   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    0.0538    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -0.5973    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -0.8486   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009   -1.4541   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567   -2.8826   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -0.6762   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    0.7275   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690    1.5637   -1.2373 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0108    2.8530   -1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8502    1.7767    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799    0.5082    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    2.4005    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9364    2.6918    0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6690   -0.9169    2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5090   -0.9286    2.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0772   -0.4860   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4069    0.8212    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2431    2.0502   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0597    0.9193   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927    2.8190    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0137    3.4482   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541    2.4616    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491    1.6086   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190   -1.2414    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528    0.9960   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -1.6799    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -2.4598    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -2.6322    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -3.8504    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -3.2551   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399   -3.4533   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -0.4202   -2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -2.1914   -2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364   -1.3623   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    0.5787   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    1.1606    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221   -0.2479    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -1.4756    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688    0.1601    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    0.1900   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -1.3586   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969   -3.1828    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -3.6112   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234   -3.0493   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312   -0.7720    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9936   -1.2901   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    0.8560   -2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228    1.2579   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1850    1.2131   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128    3.4098   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5251    0.6898    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335    0.1321    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460   -0.2627   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    2.5034    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528    3.4418    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586    1.8091    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7335    3.3274   -0.6844 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  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 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  1  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  1
  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
 25 66  1  6
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₄O₃

Average Molecular Weight

416.6365

Monoisotopic Molecular Weight

416.329045274

IUPAC Name

(3R)-6-[(4E,7aR)-4-{2-[(1E,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol

Traditional Name

(3R)-6-[(4E,7aR)-4-{2-[(1E,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol

CAS Registry Number

Not Available

SMILES

CC(CC[C@@H](O)C(C)(C)O)C1CCC2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C

InChI Identifier

InChI=1S/C27H44O3/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/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11+/t19?,22-,23?,24?,25+,27+/m0/s1

InChI Key

FCKJYANJHNLEEP-PSQIUDODSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Vitamin D and derivatives

Direct Parent

Vitamin D and derivatives

Alternative Parents

Substituents

Triterpenoid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060508)

Source

Exogenous

Exogenous (HMDB: HMDB0060508)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0084 g/L	ALOGPS
logP	5.47	ALOGPS
logP	4.58	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	126.42 m³·mol⁻¹	ChemAxon
Polarizability	51.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	196.905	31661259
DarkChem	[M-H]-	193.349	31661259
DeepCCS	[M-2H]-	238.029	30932474
DeepCCS	[M+Na]+	213.454	30932474
AllCCS	[M+H]+	208.4	32859911
AllCCS	[M+H-H2O]+	206.3	32859911
AllCCS	[M+NH4]+	210.4	32859911
AllCCS	[M+Na]+	211.0	32859911
AllCCS	[M-H]-	206.8	32859911
AllCCS	[M+Na-2H]-	208.9	32859911
AllCCS	[M+HCOO]-	211.4	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.	8.41 minutes	32390414
Predicted by Siyang on May 30, 2022	20.0883 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.24 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3208.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	414.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	244.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	506.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	948.2 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	894.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1681.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	603.1 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	1753.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	604.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	528.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	268.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	554.6 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	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Secalciferol	CC(CC[C@@H](O)C(C)(C)O)C1CCC2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C	3541.4	Standard polar	33892256
Secalciferol	CC(CC[C@@H](O)C(C)(C)O)C1CCC2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C	3313.3	Standard non polar	33892256
Secalciferol	CC(CC[C@@H](O)C(C)(C)O)C1CCC2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C	3577.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Secalciferol,1TMS,isomer #1	C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)C1CCC2C(C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O	3479.1	Semi standard non polar	33892256
Secalciferol,1TMS,isomer #2	C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)C1CCC2C(C)CC[C@@H](O)C(C)(C)O[Si](C)(C)C	3516.1	Semi standard non polar	33892256
Secalciferol,1TMS,isomer #3	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)C1CCC2C(C)CC[C@@H](O)C(C)(C)O	3470.2	Semi standard non polar	33892256
Secalciferol,2TMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)C1CCC2C(C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O	3481.0	Semi standard non polar	33892256
Secalciferol,2TMS,isomer #2	C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)C1CCC2C(C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	3577.1	Semi standard non polar	33892256
Secalciferol,2TMS,isomer #3	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)C1CCC2C(C)CC[C@@H](O)C(C)(C)O[Si](C)(C)C	3533.0	Semi standard non polar	33892256
Secalciferol,3TMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)C1CCC2C(C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	3583.7	Semi standard non polar	33892256
Secalciferol,1TBDMS,isomer #1	C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)C1CCC2C(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O	3718.6	Semi standard non polar	33892256
Secalciferol,1TBDMS,isomer #2	C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)C1CCC2C(C)CC[C@@H](O)C(C)(C)O[Si](C)(C)C(C)(C)C	3751.9	Semi standard non polar	33892256
Secalciferol,1TBDMS,isomer #3	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)C1CCC2C(C)CC[C@@H](O)C(C)(C)O	3677.5	Semi standard non polar	33892256
Secalciferol,2TBDMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)C1CCC2C(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O	3930.0	Semi standard non polar	33892256
Secalciferol,2TBDMS,isomer #2	C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)C1CCC2C(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C	4049.7	Semi standard non polar	33892256
Secalciferol,2TBDMS,isomer #3	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)C1CCC2C(C)CC[C@@H](O)C(C)(C)O[Si](C)(C)C(C)(C)C	3981.0	Semi standard non polar	33892256
Secalciferol,3TBDMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)C1CCC2C(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C	4249.9	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 - Secalciferol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-7029200000-c84dd427774a8bd55bf4	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Secalciferol GC-MS (3 TMS) - 70eV, Positive	splash10-014i-1312049000-f6115b14a152464f5e1b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Secalciferol 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 - Secalciferol 10V, Positive-QTOF	splash10-00l2-0119200000-7bcd78fea8093a8230ae	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secalciferol 20V, Positive-QTOF	splash10-0a5a-2369100000-04f3fb5d7d655a9ce470	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secalciferol 40V, Positive-QTOF	splash10-0zgi-4389100000-269c6b355710e7dcd9b8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secalciferol 10V, Negative-QTOF	splash10-014i-0004900000-7bbe3ea5eae60b2a2059	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secalciferol 20V, Negative-QTOF	splash10-05mk-0009300000-4137913e2e1e7271894c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secalciferol 40V, Negative-QTOF	splash10-0079-9006000000-b2d6915fde38c349870a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secalciferol 10V, Positive-QTOF	splash10-00lr-0439300000-d0f3435842264a17a15a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secalciferol 20V, Positive-QTOF	splash10-00rx-4579100000-2ffe9e7393dd492716a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secalciferol 40V, Positive-QTOF	splash10-0avi-2960000000-4329739a1dba4656972b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secalciferol 10V, Negative-QTOF	splash10-014j-0007900000-764d7cf399a810ff092c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secalciferol 20V, Negative-QTOF	splash10-0671-3109300000-5c39962acfb73b3f737d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secalciferol 40V, Negative-QTOF	splash10-01ri-2129300000-7f78982c59e2cf08742c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769915

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

2425DHVITD3

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial

General function:: Involved in monooxygenase activity
Specific function:: Has a role in maintaining calcium homeostasis. Catalyzes the NADPH-dependent 24-hydroxylation of calcidiol (25-hydroxyvitamin D(3)) and calcitriol (1-alpha,25-dihydroxyvitamin D(3)). The enzyme can perform up to 6 rounds of hydroxylation of calcitriol leading to calcitroic acid. It also shows 23-hydroxylating activity leading to 1-alpha,25-dihydroxyvitamin D(3)-26,23-lactone as end product.
Gene Name:: CYP24A1
Uniprot ID:: Q07973
Molecular weight:: 58874.695

Reactions

Calcidiol + NADPH + Hydrogen Ion + Oxygen → Secalciferol + NADP + Water	details

Showing metabocard for Secalciferol (HMDB0060508)

MOL for HMDB0060508 (Secalciferol)

3D MOL for HMDB0060508 (Secalciferol)

3D SDF for HMDB0060508 (Secalciferol)

3D-SDF for HMDB0060508 (Secalciferol)

PDB for HMDB0060508 (Secalciferol)

3D PDB for HMDB0060508 (Secalciferol)

SMILES for HMDB0060508 (Secalciferol)

INCHI for HMDB0060508 (Secalciferol)

Structure for HMDB0060508 (Secalciferol)

3D Structure for HMDB0060508 (Secalciferol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions