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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:08:49 UTC

Update Date

2022-03-07 02:56:39 UTC

HMDB ID

HMDB0040586

Secondary Accession Numbers

HMDB40586

Metabolite Identification

Common Name

Vitamin D5

Description

Vitamin D5 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 a small amount of articles have been published on Vitamin D5.

Structure

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


  Mrv0541 05061311572D          

 30 32  0  0  0  0            999 V2000
   -2.9119    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    2.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    2.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870    1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -1.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151   -1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997   -1.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  4  2  0  0  0  0
 21 11  1  0  0  0  0
 22  5  1  0  0  0  0
 22 10  1  0  0  0  0
 23  7  1  0  0  0  0
 23 12  1  0  0  0  0
 23 20  1  0  0  0  0
 24  9  1  0  0  0  0
 24 13  2  0  0  0  0
 25 14  2  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 15  1  0  0  0  0
 26 19  1  0  0  0  0
 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
 28 17  1  0  0  0  0
 28 24  1  0  0  0  0
 29  6  1  0  0  0  0
 29 18  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 26  1  0  0  0  0
M  END

HMDB0040586
     RDKit          3D
Vitamin D5
 78 80  0  0  0  0  0  0  0  0999 V2000
    5.8250   -1.4861    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -1.0356    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705   -0.5716   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4704   -0.2925   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701   -1.3720   -2.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9089   -1.1907   -3.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279   -1.5382   -2.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402   -0.9794   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -0.4192   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    0.1376    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    0.6647    1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    1.2206    2.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    0.9238    3.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -0.2409    2.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394    0.0626    1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -1.2768    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    0.7235    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    2.1840    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    2.3421    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.9818    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146    0.5455    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    0.3553   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    1.4950    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    1.1136   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924   -0.2480   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5210   -0.3505    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1037   -1.7146    1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0551   -0.6168   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -0.6323   -2.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1961    0.3839   -1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574   -1.5047    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -1.8545    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349   -1.4455    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8182    0.2820    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946   -0.1205   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033    0.6480   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921   -2.3306   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626   -0.3753   -4.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355   -0.9263   -2.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418   -2.5893   -2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400   -0.4295   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    0.2469    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    2.3178    2.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308    0.8727    3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8154    3.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    0.6225    4.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -0.3696    3.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -1.1789    2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -1.9876    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -1.7377    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -1.2830   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.3335   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    2.5510   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    2.8505    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405    3.1063    1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    2.7839   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    1.1149    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320   -0.4429    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372    0.9742   -2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    0.6737   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -0.7217   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373    2.5032   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681    1.5557    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2664    1.8371   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    1.3001   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840   -0.9954   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2749    0.4264    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898   -0.2036    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685   -2.5267    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1750   -1.8624    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1395   -1.7284    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4926   -1.6112   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4654   -1.0612   -2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5028    0.4265   -3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1066   -1.2693   -3.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5172    0.6981   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9452    1.2433   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0582   -0.1201   -1.9699 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  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
  8  2  1  0
 17 11  1  0
 20 15  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END


  Mrv0541 05061311572D          

 30 32  0  0  0  0            999 V2000
   -2.9119    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    2.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    2.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870    1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -1.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151   -1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997   -1.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  4  2  0  0  0  0
 21 11  1  0  0  0  0
 22  5  1  0  0  0  0
 22 10  1  0  0  0  0
 23  7  1  0  0  0  0
 23 12  1  0  0  0  0
 23 20  1  0  0  0  0
 24  9  1  0  0  0  0
 24 13  2  0  0  0  0
 25 14  2  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 15  1  0  0  0  0
 26 19  1  0  0  0  0
 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
 28 17  1  0  0  0  0
 28 24  1  0  0  0  0
 29  6  1  0  0  0  0
 29 18  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040586

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CCC(C)C1CCC2\C(CCCC12C)=C/C=C1/CC(O)CCC1=C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/b24-13-,25-14-

> <INCHI_KEY>
RMDJVOZETBHEAR-YQTKFLBZSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.6908

> <EXACT_MASS>
412.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
52.70741471072615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-3-{2-[(4Z)-1-(5-ethyl-6-methylheptan-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

> <ALOGPS_LOGP>
8.26

> <JCHEM_LOGP>
7.857048515999999

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384341369959035

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184890847799178

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
132.37409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-{2-[(4Z)-1-(5-ethyl-6-methylheptan-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040586
     RDKit          3D
Vitamin D5
 78 80  0  0  0  0  0  0  0  0999 V2000
    5.8250   -1.4861    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -1.0356    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705   -0.5716   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4704   -0.2925   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701   -1.3720   -2.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9089   -1.1907   -3.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279   -1.5382   -2.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402   -0.9794   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -0.4192   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    0.1376    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    0.6647    1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    1.2206    2.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    0.9238    3.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -0.2409    2.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394    0.0626    1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -1.2768    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    0.7235    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    2.1840    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    2.3421    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.9818    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146    0.5455    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    0.3553   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    1.4950    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    1.1136   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924   -0.2480   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5210   -0.3505    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1037   -1.7146    1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0551   -0.6168   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -0.6323   -2.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1961    0.3839   -1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574   -1.5047    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -1.8545    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349   -1.4455    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8182    0.2820    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946   -0.1205   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033    0.6480   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921   -2.3306   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626   -0.3753   -4.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355   -0.9263   -2.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418   -2.5893   -2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400   -0.4295   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    0.2469    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    2.3178    2.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308    0.8727    3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8154    3.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    0.6225    4.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -0.3696    3.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -1.1789    2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -1.9876    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -1.7377    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -1.2830   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.3335   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    2.5510   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    2.8505    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405    3.1063    1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    2.7839   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    1.1149    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320   -0.4429    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372    0.9742   -2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    0.6737   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -0.7217   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373    2.5032   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681    1.5557    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2664    1.8371   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    1.3001   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840   -0.9954   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2749    0.4264    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898   -0.2036    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685   -2.5267    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1750   -1.8624    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1395   -1.7284    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4926   -1.6112   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4654   -1.0612   -2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5028    0.4265   -3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1066   -1.2693   -3.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5172    0.6981   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9452    1.2433   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0582   -0.1201   -1.9699 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  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
  8  2  1  0
 17 11  1  0
 20 15  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.436   1.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.436   4.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.126   5.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.661  -4.844   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.494   5.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.162   2.404   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.896   1.333   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.917  -0.723   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.228  -1.753   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.816   4.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.270  -5.399   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.586   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.837  -2.308   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.301  -1.832   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.735  -4.923   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.026   2.506   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.346   0.999   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.597   0.784   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.910  -2.386   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.896   4.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.125  -4.369   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.724   4.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.126   2.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.692  -1.277   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.446  -2.862   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.055  -3.417   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.494   2.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.012   0.229   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.868   1.260   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.519  -2.941   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   22                                                            
CONECT    6   29                                                            
CONECT    7    1   23                                                       
CONECT    8    9   18                                                       
CONECT    9    8   24                                                       
CONECT   10   12   22                                                       
CONECT   11   15   21                                                       
CONECT   12   10   23                                                       
CONECT   13   14   24                                                       
CONECT   14   13   25                                                       
CONECT   15   11   26                                                       
CONECT   16   17   27                                                       
CONECT   17   16   28                                                       
CONECT   18    8   29                                                       
CONECT   19   25   26                                                       
CONECT   20    2    3   23                                                  
CONECT   21    4   11   25                                                  
CONECT   22    5   10   27                                                  
CONECT   23    7   12   20                                                  
CONECT   24    9   13   28                                                  
CONECT   25   14   19   21                                                  
CONECT   26   15   19   30                                                  
CONECT   27   16   22   29                                                  
CONECT   28   17   24   29                                                  
CONECT   29    6   18   27   28                                             
CONECT   30   26                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0040586
HETATM    1  C1  UNL     1       5.825  -1.486   1.557  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.099  -1.036   0.343  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.470  -0.572  -0.063  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.470  -0.292  -1.550  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.770  -1.372  -2.332  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.909  -1.191  -3.702  1.00  0.00           O  
HETATM    7  C6  UNL     1       5.328  -1.538  -2.008  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.040  -0.979  -0.646  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.885  -0.419  -0.320  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.704   0.138   1.002  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.523   0.665   1.358  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.413   1.221   2.739  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.050   0.924   3.314  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.389  -0.241   2.617  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.139   0.063   1.144  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.004  -1.277   0.461  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.350   0.724   0.496  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.985   2.184   0.322  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.465   2.342   0.632  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.016   0.982   0.999  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.115   0.545   0.077  1.00  0.00           C  
HETATM   22  C21 UNL     1      -1.668   0.355  -1.353  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.287   1.495   0.183  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.419   1.114  -0.705  1.00  0.00           C  
HETATM   25  C24 UNL     1      -4.992  -0.248  -0.443  1.00  0.00           C  
HETATM   26  C25 UNL     1      -5.521  -0.351   0.965  1.00  0.00           C  
HETATM   27  C26 UNL     1      -6.104  -1.715   1.252  1.00  0.00           C  
HETATM   28  C27 UNL     1      -6.055  -0.617  -1.457  1.00  0.00           C  
HETATM   29  C28 UNL     1      -5.488  -0.632  -2.861  1.00  0.00           C  
HETATM   30  C29 UNL     1      -7.196   0.384  -1.477  1.00  0.00           C  
HETATM   31  H1  UNL     1       6.657  -1.505   2.279  1.00  0.00           H  
HETATM   32  H2  UNL     1       4.889  -1.854   1.861  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.135  -1.445   0.094  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.818   0.282   0.517  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.495  -0.120  -1.924  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.903   0.648  -1.706  1.00  0.00           H  
HETATM   37  H7  UNL     1       7.292  -2.331  -2.081  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.463  -0.375  -4.021  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.735  -0.926  -2.744  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.042  -2.589  -2.022  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.140  -0.429  -1.111  1.00  0.00           H  
HETATM   42  H12 UNL     1       4.449   0.247   1.765  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.537   2.318   2.676  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.231   0.873   3.407  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.413   1.815   3.309  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.197   0.622   4.372  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.611  -0.370   3.082  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.935  -1.179   2.718  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.677  -1.988   1.029  1.00  0.00           H  
HETATM   50  H20 UNL     1      -1.002  -1.738   0.570  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.376  -1.283  -0.584  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.527   0.334  -0.508  1.00  0.00           H  
HETATM   53  H23 UNL     1       1.247   2.551  -0.712  1.00  0.00           H  
HETATM   54  H24 UNL     1       1.557   2.851   0.995  1.00  0.00           H  
HETATM   55  H25 UNL     1      -0.641   3.106   1.444  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.947   2.784  -0.269  1.00  0.00           H  
HETATM   57  H27 UNL     1      -1.505   1.115   2.008  1.00  0.00           H  
HETATM   58  H28 UNL     1      -2.532  -0.443   0.455  1.00  0.00           H  
HETATM   59  H29 UNL     1      -2.237   0.974  -2.084  1.00  0.00           H  
HETATM   60  H30 UNL     1      -0.600   0.674  -1.502  1.00  0.00           H  
HETATM   61  H31 UNL     1      -1.706  -0.722  -1.605  1.00  0.00           H  
HETATM   62  H32 UNL     1      -2.937   2.503  -0.172  1.00  0.00           H  
HETATM   63  H33 UNL     1      -3.568   1.556   1.257  1.00  0.00           H  
HETATM   64  H34 UNL     1      -5.266   1.837  -0.486  1.00  0.00           H  
HETATM   65  H35 UNL     1      -4.163   1.300  -1.745  1.00  0.00           H  
HETATM   66  H36 UNL     1      -4.184  -0.995  -0.571  1.00  0.00           H  
HETATM   67  H37 UNL     1      -6.275   0.426   1.186  1.00  0.00           H  
HETATM   68  H38 UNL     1      -4.690  -0.204   1.683  1.00  0.00           H  
HETATM   69  H39 UNL     1      -5.469  -2.527   0.865  1.00  0.00           H  
HETATM   70  H40 UNL     1      -6.175  -1.862   2.352  1.00  0.00           H  
HETATM   71  H41 UNL     1      -7.140  -1.728   0.866  1.00  0.00           H  
HETATM   72  H42 UNL     1      -6.493  -1.611  -1.255  1.00  0.00           H  
HETATM   73  H43 UNL     1      -4.465  -1.061  -2.885  1.00  0.00           H  
HETATM   74  H44 UNL     1      -5.503   0.426  -3.214  1.00  0.00           H  
HETATM   75  H45 UNL     1      -6.107  -1.269  -3.523  1.00  0.00           H  
HETATM   76  H46 UNL     1      -7.517   0.698  -0.481  1.00  0.00           H  
HETATM   77  H47 UNL     1      -6.945   1.243  -2.156  1.00  0.00           H  
HETATM   78  H48 UNL     1      -8.058  -0.120  -1.970  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   28   66
CONECT   26   27   67   68
CONECT   27   69   70   71
CONECT   28   29   30   72
CONECT   29   73   74   75
CONECT   30   76   77   78
END

HMDB0040586
     RDKit          3D
Vitamin D5
 78 80  0  0  0  0  0  0  0  0999 V2000
    5.8250   -1.4861    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -1.0356    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705   -0.5716   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4704   -0.2925   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701   -1.3720   -2.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9089   -1.1907   -3.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279   -1.5382   -2.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402   -0.9794   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -0.4192   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    0.1376    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    0.6647    1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    1.2206    2.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    0.9238    3.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -0.2409    2.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394    0.0626    1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -1.2768    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    0.7235    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    2.1840    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    2.3421    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.9818    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146    0.5455    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    0.3553   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    1.4950    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    1.1136   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924   -0.2480   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5210   -0.3505    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1037   -1.7146    1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0551   -0.6168   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -0.6323   -2.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1961    0.3839   -1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574   -1.5047    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -1.8545    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349   -1.4455    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8182    0.2820    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946   -0.1205   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033    0.6480   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921   -2.3306   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626   -0.3753   -4.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355   -0.9263   -2.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418   -2.5893   -2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400   -0.4295   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    0.2469    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    2.3178    2.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308    0.8727    3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8154    3.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    0.6225    4.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -0.3696    3.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -1.1789    2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -1.9876    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -1.7377    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -1.2830   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.3335   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    2.5510   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    2.8505    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405    3.1063    1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    2.7839   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    1.1149    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320   -0.4429    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372    0.9742   -2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    0.6737   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -0.7217   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373    2.5032   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681    1.5557    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2664    1.8371   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    1.3001   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840   -0.9954   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2749    0.4264    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898   -0.2036    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685   -2.5267    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1750   -1.8624    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1395   -1.7284    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4926   -1.6112   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4654   -1.0612   -2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5028    0.4265   -3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1066   -1.2693   -3.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5172    0.6981   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9452    1.2433   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0582   -0.1201   -1.9699 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  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
  8  2  1  0
 17 11  1  0
 20 15  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta,5Z,7E)-9,10-Secostigmasta-5,7,10(19)-trien-3-ol	HMDB

Chemical Formula

C₂₉H₄₈O

Average Molecular Weight

412.6908

Monoisotopic Molecular Weight

412.370516158

IUPAC Name

(3Z)-3-{2-[(4Z)-1-(5-ethyl-6-methylheptan-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

Traditional Name

(3Z)-3-{2-[(4Z)-1-(5-ethyl-6-methylheptan-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

CAS Registry Number

71761-06-3

SMILES

CCC(CCC(C)C1CCC2\C(CCCC12C)=C/C=C1/CC(O)CCC1=C)C(C)C

InChI Identifier

InChI=1S/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/b24-13-,25-14-

InChI Key

RMDJVOZETBHEAR-YQTKFLBZSA-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
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

Cytoplasm (HMDB: HMDB0040586)
Cell membrane (HMDB: HMDB0040586)

Cellular substructure

Extracellular (HMDB: HMDB0040586)
Membrane (HMDB: HMDB0040586)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040586)

Source

Endogenous

Endogenous (HMDB: HMDB0040586)

Animal

Animal (HMDB: HMDB0040586)

Exogenous

Food

Food (HMDB: HMDB0040586)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040586)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040586)

Cellular process

Cell signaling (HMDB: HMDB0040586)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040586)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040586)

Nutrient

Nutrient (HMDB: HMDB0040586)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040586)

Emulsifier (HMDB: HMDB0040586)

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	0.00024 g/L	ALOGPS
logP	8.26	ALOGPS
logP	7.86	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	18.38	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	132.37 m³·mol⁻¹	ChemAxon
Polarizability	52.71 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]+	200.274	31661259
DarkChem	[M-H]-	198.39	31661259
DeepCCS	[M-2H]-	240.95	30932474
DeepCCS	[M+Na]+	216.179	30932474
AllCCS	[M+H]+	209.3	32859911
AllCCS	[M+H-H2O]+	207.2	32859911
AllCCS	[M+NH4]+	211.2	32859911
AllCCS	[M+Na]+	211.8	32859911
AllCCS	[M-H]-	206.8	32859911
AllCCS	[M+Na-2H]-	209.1	32859911
AllCCS	[M+HCOO]-	211.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vitamin D5	CCC(CCC(C)C1CCC2\C(CCCC12C)=C/C=C1/CC(O)CCC1=C)C(C)C	3389.7	Standard polar	33892256
Vitamin D5	CCC(CCC(C)C1CCC2\C(CCCC12C)=C/C=C1/CC(O)CCC1=C)C(C)C	3201.3	Standard non polar	33892256
Vitamin D5	CCC(CCC(C)C1CCC2\C(CCCC12C)=C/C=C1/CC(O)CCC1=C)C(C)C	3428.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vitamin D5,1TMS,isomer #1	C=C1CCC(O[Si](C)(C)C)C/C1=C/C=C1/CCCC2(C)C1CCC2C(C)CCC(CC)C(C)C	3306.7	Semi standard non polar	33892256
Vitamin D5,1TBDMS,isomer #1	C=C1CCC(O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1/CCCC2(C)C1CCC2C(C)CCC(CC)C(C)C	3537.6	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 - Vitamin D5 GC-MS (Non-derivatized) - 70eV, Positive	splash10-000y-3129000000-0d3ff3dc24529a78cbd4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D5 GC-MS (1 TMS) - 70eV, Positive	splash10-05tf-5204900000-43f2ec1b4699d7825211	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D5 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D5 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 - Vitamin D5 10V, Positive-QTOF	splash10-01ot-0229400000-78fb7380c67079288d93	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D5 20V, Positive-QTOF	splash10-0002-6789100000-bfe315943241f51a81a3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D5 40V, Positive-QTOF	splash10-0002-9337000000-33c65aa82a7e59acd208	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D5 10V, Negative-QTOF	splash10-03di-0002900000-45a55b599366df2c329a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D5 20V, Negative-QTOF	splash10-03di-0004900000-9578e791b9d6354165ac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D5 40V, Negative-QTOF	splash10-000t-1129000000-1a0fb50d24fd90620d42	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D5 10V, Negative-QTOF	splash10-03di-0001900000-7966cde013f2ca6bf837	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D5 20V, Negative-QTOF	splash10-03di-0114900000-aa4733a61254bdfcc643	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D5 40V, Negative-QTOF	splash10-0pdi-1339300000-076fdd4ac15ce235a866	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D5 10V, Positive-QTOF	splash10-03dr-0687900000-195901418231ba028705	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D5 20V, Positive-QTOF	splash10-0mbc-4593200000-a7eb762e705ba5d3f597	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitamin D5 40V, Positive-QTOF	splash10-0a4i-9840000000-7eb8e2ac49db794c2186	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020368

KNApSAcK ID

Not Available

Chemspider ID

35014966

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Vitamin D5

METLIN ID

Not Available

PubChem Compound

131752860

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Vitamin D5 (HMDB0040586)

MOL for HMDB0040586 (Vitamin D5)

3D MOL for HMDB0040586 (Vitamin D5)

3D SDF for HMDB0040586 (Vitamin D5)

3D-SDF for HMDB0040586 (Vitamin D5)

PDB for HMDB0040586 (Vitamin D5)

3D PDB for HMDB0040586 (Vitamin D5)

SMILES for HMDB0040586 (Vitamin D5)

INCHI for HMDB0040586 (Vitamin D5)

Structure for HMDB0040586 (Vitamin D5)

3D Structure for HMDB0040586 (Vitamin D5)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra