Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:39:12 UTC

Update Date

2022-03-07 02:55:44 UTC

HMDB ID

HMDB0038353

Secondary Accession Numbers

HMDB38353

Metabolite Identification

Common Name

(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol

Description

(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Based on a literature review a significant number of articles have been published on (3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol.

Structure

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

  Mrv0541 02241208222D          

 31 34  0  0  0  0            999 V2000
   -3.5706   -1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -2.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -2.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775   -0.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529   -0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    1.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941    1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    2.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -2.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871   -2.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END

HMDB0038353
     RDKit          3D
(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol
 77 80  0  0  0  0  0  0  0  0999 V2000
    6.6641   -0.6498   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    0.3312    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1400    0.6066    1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -0.1421    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957   -1.4477    2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -0.2763    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -0.0183   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -0.1033   -1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843    1.1073   -2.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -0.5048   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -1.9563   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -2.1369   -1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -0.7722   -1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -1.0050   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -1.9956    0.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -1.5713   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031   -1.1856   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872   -0.1650    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8326   -0.7027    0.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3512    1.0483   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1729    1.8173    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3459    3.0981   -0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3890    1.8337    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    1.6380    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186    0.2333    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765   -0.6579    2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    0.2769    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232    0.9649    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121    0.4224    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    0.1899   -1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    1.5172   -1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306   -1.0746    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862   -0.1093   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727   -1.4783   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016    1.3140    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5956   -0.3584    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    1.1998    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368    1.1760    2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    0.5746    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830   -1.9921    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584   -2.0540    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322   -1.2010    3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -0.6295    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741    0.3493   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.9539   -2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    0.9579   -3.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    1.2032   -3.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    2.0301   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -0.6641   -2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756   -2.0625   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -2.6229   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -2.3972   -2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -2.9475   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -0.3724   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -1.8379    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -2.3313   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2111   -1.6534   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5317   -1.0086    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9587    0.7467   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5813    1.7467   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1511    1.3255    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6003    3.7589    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033    1.1386    2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837    2.8776    2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124    1.7421    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    2.4194    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122   -0.4920    2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650   -1.7325    2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634   -0.3552    2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    0.9190   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    0.8471    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    2.0561    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -0.5032    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    1.1903    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    1.3561   -2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    2.1058   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    2.1842   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 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
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 10  1  0
 30 13  1  0
 27 14  1  0
 25 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
M  END

  Mrv0541 02241208222D          

 31 34  0  0  0  0            999 V2000
   -3.5706   -1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -2.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -2.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775   -0.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529   -0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    1.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941    1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    2.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -2.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871   -2.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038353

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)\C=C\C(C)C1CCC2C1(C)CCC1C2(O)C=CC2(O)CC(O)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26,30)15-16-28(23,24)31/h7-8,15-16,18-24,29-31H,9-14,17H2,1-6H3/b8-7+

> <INCHI_KEY>
UPJVQRZPXLZUET-BQYQJAHWSA-N

> <FORMULA>
C28H46O3

> <MOLECULAR_WEIGHT>
430.663

> <EXACT_MASS>
430.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
52.18218818028579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-8-ene-5,7,10-triol

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
5.002065679000001

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.193404264942334

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.5879264339565

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7307614684676373

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
129.25289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-8-ene-5,7,10-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038353
     RDKit          3D
(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol
 77 80  0  0  0  0  0  0  0  0999 V2000
    6.6641   -0.6498   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    0.3312    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1400    0.6066    1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -0.1421    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957   -1.4477    2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -0.2763    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -0.0183   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -0.1033   -1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843    1.1073   -2.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -0.5048   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -1.9563   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -2.1369   -1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -0.7722   -1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -1.0050   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -1.9956    0.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -1.5713   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031   -1.1856   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872   -0.1650    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8326   -0.7027    0.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3512    1.0483   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1729    1.8173    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3459    3.0981   -0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3890    1.8337    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    1.6380    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186    0.2333    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765   -0.6579    2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    0.2769    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232    0.9649    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121    0.4224    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    0.1899   -1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    1.5172   -1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306   -1.0746    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862   -0.1093   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727   -1.4783   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016    1.3140    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5956   -0.3584    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    1.1998    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368    1.1760    2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    0.5746    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830   -1.9921    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584   -2.0540    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322   -1.2010    3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -0.6295    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741    0.3493   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.9539   -2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    0.9579   -3.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    1.2032   -3.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    2.0301   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -0.6641   -2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756   -2.0625   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -2.6229   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -2.3972   -2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -2.9475   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -0.3724   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -1.8379    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -2.3313   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2111   -1.6534   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5317   -1.0086    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9587    0.7467   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5813    1.7467   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1511    1.3255    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6003    3.7589    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033    1.1386    2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837    2.8776    2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124    1.7421    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    2.4194    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122   -0.4920    2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650   -1.7325    2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634   -0.3552    2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    0.9190   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    0.8471    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    2.0561    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -0.5032    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    1.1903    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    1.3561   -2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    2.1058   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    2.1842   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 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
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 10  1  0
 30 13  1  0
 27 14  1  0
 25 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.665  -1.871   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.665  -3.414   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.333  -4.186   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.000  -3.414   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.000  -1.871   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.333  -1.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.665  -4.186   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.333  -3.414   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.333  -1.871   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.665  -1.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.006  -1.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.006   0.431   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.333   1.189   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.665   0.431   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.451  -1.575   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.339  -0.333   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.451   0.894   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.962  -0.328   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.171   1.966   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.369   2.434   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.663   3.275   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.006   3.134   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.039   2.575   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.333   3.417   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.709   2.717   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.250   4.957   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.003   3.558   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.791   1.176   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.060  -4.957   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.003  -4.186   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.333  -0.328   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   29                                             
CONECT    5    4    6   10   18                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   31                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15                                                  
CONECT   12   11   13   17   19                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   20                                                  
CONECT   18    5                                                            
CONECT   19   12                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20   23                                                       
CONECT   22   20                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   27   28                                                  
CONECT   26   24                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29    4                                                            
CONECT   30    2                                                            
CONECT   31    9                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0038353
HETATM    1  C1  UNL     1       6.664  -0.650  -0.218  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.075   0.331   0.767  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.140   0.607   1.825  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.795  -0.142   1.405  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.096  -1.448   2.097  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.653  -0.276   0.458  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.676  -0.018  -0.825  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.669  -0.103  -1.839  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.884   1.107  -2.776  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.307  -0.505  -1.711  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.113  -1.956  -1.212  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.305  -2.137  -1.739  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.968  -0.772  -1.515  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.959  -1.005  -0.410  1.00  0.00           C  
HETATM   15  O1  UNL     1      -1.547  -1.996   0.431  1.00  0.00           O  
HETATM   16  C15 UNL     1      -3.184  -1.571  -1.112  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.403  -1.186  -0.844  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.787  -0.165   0.157  1.00  0.00           C  
HETATM   19  O2  UNL     1      -5.833  -0.703   0.919  1.00  0.00           O  
HETATM   20  C18 UNL     1      -5.351   1.048  -0.553  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.173   1.817   0.487  1.00  0.00           C  
HETATM   22  O3  UNL     1      -6.346   3.098  -0.025  1.00  0.00           O  
HETATM   23  C20 UNL     1      -5.389   1.834   1.777  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.907   1.638   1.533  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.619   0.233   1.043  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.576  -0.658   2.224  1.00  0.00           C  
HETATM   27  C24 UNL     1      -2.389   0.277   0.184  1.00  0.00           C  
HETATM   28  C25 UNL     1      -1.223   0.965   0.798  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.112   0.422   0.342  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.177   0.190  -1.125  1.00  0.00           C  
HETATM   31  C28 UNL     1      -0.043   1.517  -1.876  1.00  0.00           C  
HETATM   32  H1  UNL     1       7.631  -1.075   0.201  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.986  -0.109  -1.130  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.973  -1.478  -0.478  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.902   1.314   0.233  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.596  -0.358   2.098  1.00  0.00           H  
HETATM   37  H6  UNL     1       7.938   1.200   1.303  1.00  0.00           H  
HETATM   38  H7  UNL     1       6.737   1.176   2.674  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.529   0.575   2.219  1.00  0.00           H  
HETATM   40  H9  UNL     1       4.183  -1.992   2.397  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.758  -2.054   1.459  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.632  -1.201   3.056  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.682  -0.630   0.844  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.674   0.349  -1.170  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.116  -0.954  -2.558  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.814   0.958  -3.391  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.080   1.203  -3.522  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.102   2.030  -2.204  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.952  -0.664  -2.823  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.176  -2.063  -0.141  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.799  -2.623  -1.754  1.00  0.00           H  
HETATM   52  H21 UNL     1      -0.313  -2.397  -2.809  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.773  -2.948  -1.189  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.423  -0.372  -2.427  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.499  -1.838   1.373  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.006  -2.331  -1.869  1.00  0.00           H  
HETATM   57  H26 UNL     1      -5.211  -1.653  -1.403  1.00  0.00           H  
HETATM   58  H27 UNL     1      -6.532  -1.009   0.287  1.00  0.00           H  
HETATM   59  H28 UNL     1      -5.959   0.747  -1.416  1.00  0.00           H  
HETATM   60  H29 UNL     1      -4.581   1.747  -0.905  1.00  0.00           H  
HETATM   61  H30 UNL     1      -7.151   1.326   0.565  1.00  0.00           H  
HETATM   62  H31 UNL     1      -6.600   3.759   0.668  1.00  0.00           H  
HETATM   63  H32 UNL     1      -5.803   1.139   2.518  1.00  0.00           H  
HETATM   64  H33 UNL     1      -5.484   2.878   2.198  1.00  0.00           H  
HETATM   65  H34 UNL     1      -3.412   1.742   2.532  1.00  0.00           H  
HETATM   66  H35 UNL     1      -3.535   2.419   0.874  1.00  0.00           H  
HETATM   67  H36 UNL     1      -2.712  -0.492   2.889  1.00  0.00           H  
HETATM   68  H37 UNL     1      -3.765  -1.733   2.033  1.00  0.00           H  
HETATM   69  H38 UNL     1      -4.463  -0.355   2.871  1.00  0.00           H  
HETATM   70  H39 UNL     1      -2.729   0.919  -0.702  1.00  0.00           H  
HETATM   71  H40 UNL     1      -1.313   0.847   1.919  1.00  0.00           H  
HETATM   72  H41 UNL     1      -1.328   2.056   0.630  1.00  0.00           H  
HETATM   73  H42 UNL     1       0.368  -0.503   0.885  1.00  0.00           H  
HETATM   74  H43 UNL     1       0.851   1.190   0.650  1.00  0.00           H  
HETATM   75  H44 UNL     1      -0.206   1.356  -2.959  1.00  0.00           H  
HETATM   76  H45 UNL     1      -0.873   2.106  -1.417  1.00  0.00           H  
HETATM   77  H46 UNL     1       0.833   2.184  -1.779  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5    6   39
CONECT    5   40   41   42
CONECT    6    7    7   43
CONECT    7    8   44
CONECT    8    9   10   45
CONECT    9   46   47   48
CONECT   10   11   30   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   30   54
CONECT   14   15   16   27
CONECT   15   55
CONECT   16   17   17   56
CONECT   17   18   57
CONECT   18   19   20   25
CONECT   19   58
CONECT   20   21   59   60
CONECT   21   22   23   61
CONECT   22   62
CONECT   23   24   63   64
CONECT   24   25   65   66
CONECT   25   26   27
CONECT   26   67   68   69
CONECT   27   28   70
CONECT   28   29   71   72
CONECT   29   30   73   74
CONECT   30   31
CONECT   31   75   76   77
END

HMDB0038353
     RDKit          3D
(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol
 77 80  0  0  0  0  0  0  0  0999 V2000
    6.6641   -0.6498   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    0.3312    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1400    0.6066    1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -0.1421    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957   -1.4477    2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -0.2763    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -0.0183   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -0.1033   -1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843    1.1073   -2.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -0.5048   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -1.9563   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -2.1369   -1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -0.7722   -1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -1.0050   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -1.9956    0.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -1.5713   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031   -1.1856   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872   -0.1650    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8326   -0.7027    0.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3512    1.0483   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1729    1.8173    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3459    3.0981   -0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3890    1.8337    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    1.6380    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186    0.2333    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765   -0.6579    2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    0.2769    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232    0.9649    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121    0.4224    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    0.1899   -1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    1.5172   -1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306   -1.0746    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862   -0.1093   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727   -1.4783   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016    1.3140    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5956   -0.3584    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    1.1998    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368    1.1760    2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    0.5746    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830   -1.9921    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584   -2.0540    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322   -1.2010    3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -0.6295    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741    0.3493   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.9539   -2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    0.9579   -3.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    1.2032   -3.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    2.0301   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -0.6641   -2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756   -2.0625   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -2.6229   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -2.3972   -2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -2.9475   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -0.3724   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -1.8379    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -2.3313   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2111   -1.6534   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5317   -1.0086    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9587    0.7467   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5813    1.7467   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1511    1.3255    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6003    3.7589    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033    1.1386    2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837    2.8776    2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124    1.7421    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    2.4194    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122   -0.4920    2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650   -1.7325    2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634   -0.3552    2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    0.9190   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    0.8471    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    2.0561    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -0.5032    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    1.1903    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    1.3561   -2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    2.1058   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    2.1842   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 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
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 10  1  0
 30 13  1  0
 27 14  1  0
 25 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,5b,8b,22E,24XI)-ergosta-6,22-diene-3,5,8-triol	Generator
(3Β,5β,8β,22E,24xi)-ergosta-6,22-diene-3,5,8-triol	Generator

Chemical Formula

C₂₈H₄₆O₃

Average Molecular Weight

430.663

Monoisotopic Molecular Weight

430.344695338

IUPAC Name

14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-8-ene-5,7,10-triol

Traditional Name

14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-8-ene-5,7,10-triol

CAS Registry Number

288847-52-9

SMILES

CC(C)C(C)\C=C\C(C)C1CCC2C1(C)CCC1C2(O)C=CC2(O)CC(O)CCC12C

InChI Identifier

InChI=1S/C28H46O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26,30)15-16-28(23,24)31/h7-8,15-16,18-24,29-31H,9-14,17H2,1-6H3/b8-7+

InChI Key

UPJVQRZPXLZUET-BQYQJAHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Hydroxysteroid
5-hydroxysteroid
3-hydroxysteroid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
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

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038353)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0038353)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038353)

Source

Endogenous

Endogenous (HMDB: HMDB0038353)

Plant

Plant (HMDB: HMDB0038353)

Animal

Animal (HMDB: HMDB0038353)

Exogenous

Food

Food (HMDB: HMDB0038353)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0038353)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038353)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038353)

Lipid metabolism pathway (HMDB: HMDB0038353)

Cellular process

Cell signaling (HMDB: HMDB0038353)

Biochemical process

Lipid transport (HMDB: HMDB0038353)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038353)

Molecular messenger

Signaling molecule (HMDB: HMDB0038353)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038353)

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	0.0014 g/L	ALOGPS
logP	4.78	ALOGPS
logP	5	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.59	ChemAxon
pKa (Strongest Basic)	-2.7	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	4	ChemAxon
Refractivity	129.25 m³·mol⁻¹	ChemAxon
Polarizability	52.18 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	203.362	31661259
DarkChem	[M-H]-	195.815	31661259
DeepCCS	[M-2H]-	234.975	30932474
DeepCCS	[M+Na]+	210.203	30932474
AllCCS	[M+H]+	209.2	32859911
AllCCS	[M+H-H2O]+	207.2	32859911
AllCCS	[M+NH4]+	211.1	32859911
AllCCS	[M+Na]+	211.6	32859911
AllCCS	[M-H]-	208.3	32859911
AllCCS	[M+Na-2H]-	210.5	32859911
AllCCS	[M+HCOO]-	213.0	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.	7.48 minutes	32390414
Predicted by Siyang on May 30, 2022	15.8315 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.67 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	53.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3004.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	219.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	214.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	242.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	895.8 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	754.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	84.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1330.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	566.5 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	1618.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	477.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	435.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	154.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	299.3 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
(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol	CC(C)C(C)\C=C\C(C)C1CCC2C1(C)CCC1C2(O)C=CC2(O)CC(O)CCC12C	3144.2	Standard polar	33892256
(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol	CC(C)C(C)\C=C\C(C)C1CCC2C1(C)CCC1C2(O)C=CC2(O)CC(O)CCC12C	2894.4	Standard non polar	33892256
(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol	CC(C)C(C)\C=C\C(C)C1CCC2C1(C)CCC1C2(O)C=CC2(O)CC(O)CCC12C	3410.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol,1TMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C2(O[Si](C)(C)C)C=CC2(O)CC(O)CCC12C	3578.1	Semi standard non polar	33892256
(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol,1TMS,isomer #2	CC(C)C(C)/C=C/C(C)C1CCC2C3(O)C=CC4(O[Si](C)(C)C)CC(O)CCC4(C)C3CCC12C	3559.4	Semi standard non polar	33892256
(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol,1TMS,isomer #3	CC(C)C(C)/C=C/C(C)C1CCC2C3(O)C=CC4(O)CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3519.6	Semi standard non polar	33892256
(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol,2TMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C2(O[Si](C)(C)C)C=CC2(O[Si](C)(C)C)CC(O)CCC12C	3579.9	Semi standard non polar	33892256
(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol,2TMS,isomer #2	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C2(O[Si](C)(C)C)C=CC2(O)CC(O[Si](C)(C)C)CCC12C	3541.0	Semi standard non polar	33892256
(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol,2TMS,isomer #3	CC(C)C(C)/C=C/C(C)C1CCC2C3(O)C=CC4(O[Si](C)(C)C)CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3567.6	Semi standard non polar	33892256
(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol,3TMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C2(O[Si](C)(C)C)C=CC2(O[Si](C)(C)C)CC(O[Si](C)(C)C)CCC12C	3456.7	Semi standard non polar	33892256
(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol,1TBDMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C2(O[Si](C)(C)C(C)(C)C)C=CC2(O)CC(O)CCC12C	3803.7	Semi standard non polar	33892256
(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol,1TBDMS,isomer #2	CC(C)C(C)/C=C/C(C)C1CCC2C3(O)C=CC4(O[Si](C)(C)C(C)(C)C)CC(O)CCC4(C)C3CCC12C	3777.2	Semi standard non polar	33892256
(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol,1TBDMS,isomer #3	CC(C)C(C)/C=C/C(C)C1CCC2C3(O)C=CC4(O)CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3753.8	Semi standard non polar	33892256
(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol,2TBDMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C2(O[Si](C)(C)C(C)(C)C)C=CC2(O[Si](C)(C)C(C)(C)C)CC(O)CCC12C	4019.6	Semi standard non polar	33892256
(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol,2TBDMS,isomer #2	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C2(O[Si](C)(C)C(C)(C)C)C=CC2(O)CC(O[Si](C)(C)C(C)(C)C)CCC12C	3980.2	Semi standard non polar	33892256
(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol,2TBDMS,isomer #3	CC(C)C(C)/C=C/C(C)C1CCC2C3(O)C=CC4(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4005.4	Semi standard non polar	33892256
(3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol,3TBDMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C2(O[Si](C)(C)C(C)(C)C)C=CC2(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CCC12C	4130.6	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 - (3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0600-1229500000-ae70ce1d77d8ce84068a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol GC-MS (3 TMS) - 70eV, Positive	splash10-001i-2110039000-364c5952231a45db829a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol 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 - (3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol 10V, Positive-QTOF	splash10-03dj-1007900000-39f40e539595063920c9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol 20V, Positive-QTOF	splash10-01pk-5019300000-81ad0c8f903285e85210	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol 40V, Positive-QTOF	splash10-00ls-9224000000-666dfb77425089d4570d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol 10V, Negative-QTOF	splash10-004i-0001900000-0c31f532e3c2fbddb22b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol 20V, Negative-QTOF	splash10-03fr-0001900000-1b6d78351cb4fbceba6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol 40V, Negative-QTOF	splash10-03dj-3219300000-2bc88e5c95756df4df58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol 10V, Negative-QTOF	splash10-004i-0000900000-9c9187b85bcd287b4a7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol 20V, Negative-QTOF	splash10-004i-0000900000-bf3ab46e73b15e6eed89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol 40V, Negative-QTOF	splash10-004i-0004900000-fa993d860c36d0a53837	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol 10V, Positive-QTOF	splash10-0230-0009500000-93f1bd8811d6d402860e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol 20V, Positive-QTOF	splash10-0a59-8039300000-a300e4a63aed45263c94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol 40V, Positive-QTOF	splash10-0a59-9220000000-d15909b6a8e57b067325	2021-09-22	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

FDB017690

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

131752342

PDB ID

Not Available

ChEBI ID

168427

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 (3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol (HMDB0038353)

MOL for HMDB0038353 ((3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol)

3D MOL for HMDB0038353 ((3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol)

3D SDF for HMDB0038353 ((3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol)

3D-SDF for HMDB0038353 ((3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol)

PDB for HMDB0038353 ((3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol)

3D PDB for HMDB0038353 ((3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol)

SMILES for HMDB0038353 ((3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol)

INCHI for HMDB0038353 ((3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol)

Structure for HMDB0038353 ((3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol)

3D Structure for HMDB0038353 ((3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra