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 23:10:14 UTC

Update Date

2022-03-07 02:55:33 UTC

HMDB ID

HMDB0037914

Secondary Accession Numbers

HMDB37914

Metabolite Identification

Common Name

(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol

Description

(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-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 small amount of articles have been published on (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol.

Structure

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


  Mrv0541 01241302062D          

 31 34  0  0  0  0            999 V2000
   -2.8286   -9.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -9.8018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5430  -10.6268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8286  -11.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141  -10.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -9.8018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3996   -9.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3996  -11.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852  -10.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -9.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -8.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -8.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -8.3093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0293   -8.5642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0293   -9.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -9.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -8.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -9.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575  -11.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -8.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996  -10.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -7.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -7.4843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5284   -7.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -7.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -7.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -7.0718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6718   -7.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863   -7.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -8.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -6.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  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
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
  2 18  1  1  0  0  0
  3 19  1  6  0  0  0
  6 20  1  1  0  0  0
  7 21  1  6  0  0  0
 14 22  1  1  0  0  0
 13 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  6  0  0  0
M  END

HMDB0037914
     RDKit          3D
(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol
 77 80  0  0  0  0  0  0  0  0999 V2000
    7.9705   -2.4445    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842   -1.6295   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3702   -0.2025   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5795   -1.7282    0.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.2504    1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -1.0078   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -0.0705    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    0.6780   -0.5602 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6396    0.3391   -2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953    0.4175    0.1772 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5797    0.8972    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    0.7954    2.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    1.3106    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544    0.6751    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    0.4987    2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -0.1323    2.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7741    0.0292    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5061   -1.2937    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6134   -1.1898    0.0214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7188   -2.4218   -0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025   -0.1224   -1.0069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0068    1.0844   -0.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182    0.0229   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969    0.5645   -0.0352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2980    2.0725   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527    0.1950   -0.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5471   -1.1797   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713    0.8122   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    0.3010   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    1.1098   -0.2686 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3750    2.4681   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499   -3.5400    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036   -2.0689    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8708   -2.3482   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7382   -1.9923   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -0.2320   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705    0.3318    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    0.2917   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943   -2.7993    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   -0.1465    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453   -1.4614    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5940   -1.7131    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343   -1.2161   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    0.1696    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    1.7570   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    1.0484   -2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -0.6956   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    0.5338   -2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -0.6767    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626    1.9552    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512    0.2447    2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    1.3658    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -0.2859    2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036    2.4045    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    0.8240    3.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086    0.2212    3.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -1.2285    2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834    0.7498    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087   -2.1181    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542   -1.5381    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6071   -1.0046    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1541   -3.1174   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8579   -0.4516   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7842    0.9233   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731    0.6961   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -0.9661   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997    2.4142    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804    2.5739    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    2.3640   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592   -1.4821   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    0.5152   -2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    1.9214   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    0.3200   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -0.7451   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    3.2104   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411    2.9243   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    2.4692   -1.9953 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  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 10  1  0
 30 13  1  0
 26 14  1  0
 24 17  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  1
  5 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  6
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  1
 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
 16 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  1
 20 62  1  0
 21 63  1  6
 22 64  1  0
 23 65  1  0
 23 66  1  0
 25 67  1  0
 25 68  1  0
 25 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 01241302062D          

 31 34  0  0  0  0            999 V2000
   -2.8286   -9.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -9.8018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5430  -10.6268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8286  -11.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141  -10.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -9.8018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3996   -9.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3996  -11.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852  -10.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -9.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -8.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -8.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -8.3093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0293   -8.5642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0293   -9.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -9.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -8.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -9.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575  -11.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -8.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996  -10.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -7.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -7.4843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5284   -7.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -7.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -7.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -7.0718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6718   -7.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863   -7.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -8.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -6.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  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
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
  2 18  1  1  0  0  0
  3 19  1  6  0  0  0
  6 20  1  1  0  0  0
  7 21  1  6  0  0  0
 14 22  1  1  0  0  0
 13 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0037914

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@]3(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-23-10-9-20-15-24(29)25(30)16-27(20,6)28(23,31)14-13-26(21,22)5/h7-8,10,17-22,24-25,29-31H,9,11-16H2,1-6H3/b8-7+/t18-,19+,20?,21+,22?,24-,25-,26+,27-,28+/m0/s1

> <INCHI_KEY>
RVWGLBNUTMYAOL-LJJGXUKZSA-N

> <FORMULA>
C28H46O3

> <MOLECULAR_WEIGHT>
430.663

> <EXACT_MASS>
430.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
52.81768218773651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-1,4,5-triol

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.959690558333336

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.150896614736997

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.556517224717421

> <JCHEM_PKA_STRONGEST_BASIC>
-3.149225264574966

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
129.01729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-1,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037914
     RDKit          3D
(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol
 77 80  0  0  0  0  0  0  0  0999 V2000
    7.9705   -2.4445    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842   -1.6295   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3702   -0.2025   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5795   -1.7282    0.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.2504    1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -1.0078   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -0.0705    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    0.6780   -0.5602 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6396    0.3391   -2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953    0.4175    0.1772 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5797    0.8972    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    0.7954    2.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    1.3106    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544    0.6751    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    0.4987    2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -0.1323    2.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7741    0.0292    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5061   -1.2937    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6134   -1.1898    0.0214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7188   -2.4218   -0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025   -0.1224   -1.0069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0068    1.0844   -0.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182    0.0229   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969    0.5645   -0.0352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2980    2.0725   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527    0.1950   -0.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5471   -1.1797   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713    0.8122   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    0.3010   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    1.1098   -0.2686 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3750    2.4681   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499   -3.5400    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036   -2.0689    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8708   -2.3482   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7382   -1.9923   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -0.2320   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705    0.3318    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    0.2917   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943   -2.7993    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   -0.1465    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453   -1.4614    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5940   -1.7131    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343   -1.2161   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    0.1696    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    1.7570   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    1.0484   -2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -0.6956   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    0.5338   -2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -0.6767    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626    1.9552    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512    0.2447    2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    1.3658    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -0.2859    2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036    2.4045    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    0.8240    3.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086    0.2212    3.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -1.2285    2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834    0.7498    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087   -2.1181    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542   -1.5381    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6071   -1.0046    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1541   -3.1174   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8579   -0.4516   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7842    0.9233   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731    0.6961   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -0.9661   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997    2.4142    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804    2.5739    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    2.3640   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592   -1.4821   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    0.5152   -2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    1.9214   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    0.3200   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -0.7451   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    3.2104   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411    2.9243   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    2.4692   -1.9953 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  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 10  1  0
 30 13  1  0
 26 14  1  0
 24 17  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  1
  5 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  6
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  1
 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
 16 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  1
 20 62  1  0
 21 63  1  6
 22 64  1  0
 23 65  1  0
 23 66  1  0
 25 67  1  0
 25 68  1  0
 25 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-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JAN-13         0                                  
HETATM    1  C   UNK     0      -5.280 -17.527   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.614 -18.297   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.614 -19.837   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.280 -20.607   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.946 -19.837   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.946 -18.297   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.613 -17.527   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.613 -20.607   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.279 -19.837   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.279 -18.297   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.279 -15.217   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.613 -15.987   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.519 -15.511   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.055 -15.987   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.055 -17.527   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.519 -18.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.424 -16.757   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.947 -17.527   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -7.947 -20.607   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.946 -16.757   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.613 -19.067   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.055 -14.447   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.519 -13.971   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.853 -13.201   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.186 -13.201   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.187 -13.971   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.520 -13.201   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.854 -13.971   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.188 -13.201   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.854 -15.511   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.520 -11.661   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   20                                             
CONECT    7    6   10   12   21                                             
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   15    7                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   23                                                  
CONECT   14   11   13   15   22                                             
CONECT   15   10   16   14                                                  
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18    2                                                            
CONECT   19    3                                                            
CONECT   20    6                                                            
CONECT   21    7                                                            
CONECT   22   14                                                            
CONECT   23   13   24   25                                                  
CONECT   24   23   26                                                       
CONECT   25   23                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0037914
HETATM    1  C1  UNL     1       7.971  -2.445   0.095  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.884  -1.630  -0.524  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.370  -0.202  -0.630  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.580  -1.728   0.222  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.716  -1.250   1.645  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.483  -1.008  -0.494  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.751  -0.071   0.105  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.647   0.678  -0.560  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.640   0.339  -2.012  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.395   0.418   0.177  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.580   0.897   1.602  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.173   0.795   2.139  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.640   1.311   0.971  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.954   0.675   1.020  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.517   0.499   2.213  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.841  -0.132   2.369  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.774   0.029   1.225  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.506  -1.294   1.016  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.613  -1.190   0.021  1.00  0.00           C  
HETATM   20  O1  UNL     1      -6.719  -2.422  -0.659  1.00  0.00           O  
HETATM   21  C20 UNL     1      -6.402  -0.122  -1.007  1.00  0.00           C  
HETATM   22  O2  UNL     1      -7.007   1.084  -0.666  1.00  0.00           O  
HETATM   23  C21 UNL     1      -4.918   0.023  -1.243  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.197   0.564  -0.035  1.00  0.00           C  
HETATM   25  C23 UNL     1      -4.298   2.072  -0.090  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.753   0.195  -0.135  1.00  0.00           C  
HETATM   27  O3  UNL     1      -2.547  -1.180  -0.239  1.00  0.00           O  
HETATM   28  C25 UNL     1      -2.071   0.812  -1.364  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.633   0.301  -1.274  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.161   1.110  -0.269  1.00  0.00           C  
HETATM   31  C28 UNL     1       0.375   2.468  -0.895  1.00  0.00           C  
HETATM   32  H1  UNL     1       7.750  -3.540   0.109  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.304  -2.069   1.084  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.871  -2.348  -0.571  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.738  -1.992  -1.562  1.00  0.00           H  
HETATM   36  H5  UNL     1       8.397  -0.232  -1.024  1.00  0.00           H  
HETATM   37  H6  UNL     1       7.371   0.332   0.329  1.00  0.00           H  
HETATM   38  H7  UNL     1       6.743   0.292  -1.398  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.294  -2.799   0.256  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.904  -0.146   1.693  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.845  -1.461   2.262  1.00  0.00           H  
HETATM   42  H11 UNL     1       6.594  -1.713   2.138  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.234  -1.216  -1.527  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.969   0.170   1.141  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.981   1.757  -0.487  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.022   1.048  -2.628  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.407  -0.696  -2.255  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.686   0.534  -2.394  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.202  -0.677   0.199  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.863   1.955   1.608  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.251   0.245   2.199  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.007   1.366   3.057  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.035  -0.286   2.288  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.804   2.405   1.204  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.998   0.824   3.108  1.00  0.00           H  
HETATM   56  H25 UNL     1      -4.309   0.221   3.327  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.644  -1.229   2.558  1.00  0.00           H  
HETATM   58  H27 UNL     1      -5.583   0.750   1.546  1.00  0.00           H  
HETATM   59  H28 UNL     1      -4.809  -2.118   0.793  1.00  0.00           H  
HETATM   60  H29 UNL     1      -5.954  -1.538   2.021  1.00  0.00           H  
HETATM   61  H30 UNL     1      -7.607  -1.005   0.512  1.00  0.00           H  
HETATM   62  H31 UNL     1      -6.154  -3.117  -0.242  1.00  0.00           H  
HETATM   63  H32 UNL     1      -6.858  -0.452  -1.960  1.00  0.00           H  
HETATM   64  H33 UNL     1      -7.784   0.923  -0.058  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.773   0.696  -2.124  1.00  0.00           H  
HETATM   66  H35 UNL     1      -4.520  -0.966  -1.502  1.00  0.00           H  
HETATM   67  H36 UNL     1      -5.300   2.414   0.246  1.00  0.00           H  
HETATM   68  H37 UNL     1      -3.480   2.574   0.461  1.00  0.00           H  
HETATM   69  H38 UNL     1      -4.222   2.364  -1.169  1.00  0.00           H  
HETATM   70  H39 UNL     1      -2.559  -1.482  -1.188  1.00  0.00           H  
HETATM   71  H40 UNL     1      -2.551   0.515  -2.298  1.00  0.00           H  
HETATM   72  H41 UNL     1      -2.093   1.921  -1.184  1.00  0.00           H  
HETATM   73  H42 UNL     1      -0.234   0.320  -2.284  1.00  0.00           H  
HETATM   74  H43 UNL     1      -0.652  -0.745  -0.900  1.00  0.00           H  
HETATM   75  H44 UNL     1      -0.387   3.210  -0.508  1.00  0.00           H  
HETATM   76  H45 UNL     1       1.341   2.924  -0.704  1.00  0.00           H  
HETATM   77  H46 UNL     1       0.203   2.469  -1.995  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   15   26
CONECT   15   16   55
CONECT   16   17   56   57
CONECT   17   18   24   58
CONECT   18   19   59   60
CONECT   19   20   21   61
CONECT   20   62
CONECT   21   22   23   63
CONECT   22   64
CONECT   23   24   65   66
CONECT   24   25   26
CONECT   25   67   68   69
CONECT   26   27   28
CONECT   27   70
CONECT   28   29   71   72
CONECT   29   30   73   74
CONECT   30   31
CONECT   31   75   76   77
END

HMDB0037914
     RDKit          3D
(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol
 77 80  0  0  0  0  0  0  0  0999 V2000
    7.9705   -2.4445    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842   -1.6295   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3702   -0.2025   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5795   -1.7282    0.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.2504    1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -1.0078   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -0.0705    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    0.6780   -0.5602 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6396    0.3391   -2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953    0.4175    0.1772 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5797    0.8972    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    0.7954    2.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    1.3106    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544    0.6751    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    0.4987    2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -0.1323    2.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7741    0.0292    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5061   -1.2937    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6134   -1.1898    0.0214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7188   -2.4218   -0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025   -0.1224   -1.0069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0068    1.0844   -0.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182    0.0229   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969    0.5645   -0.0352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2980    2.0725   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527    0.1950   -0.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5471   -1.1797   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713    0.8122   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    0.3010   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    1.1098   -0.2686 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3750    2.4681   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499   -3.5400    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036   -2.0689    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8708   -2.3482   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7382   -1.9923   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -0.2320   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705    0.3318    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    0.2917   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943   -2.7993    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   -0.1465    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453   -1.4614    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5940   -1.7131    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343   -1.2161   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    0.1696    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    1.7570   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    1.0484   -2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -0.6956   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    0.5338   -2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -0.6767    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626    1.9552    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512    0.2447    2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    1.3658    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -0.2859    2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036    2.4045    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    0.8240    3.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086    0.2212    3.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -1.2285    2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834    0.7498    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087   -2.1181    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542   -1.5381    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6071   -1.0046    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1541   -3.1174   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8579   -0.4516   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7842    0.9233   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731    0.6961   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -0.9661   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997    2.4142    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804    2.5739    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    2.3640   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592   -1.4821   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    0.5152   -2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    1.9214   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    0.3200   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -0.7451   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    3.2104   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411    2.9243   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    2.4692   -1.9953 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  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 10  1  0
 30 13  1  0
 26 14  1  0
 24 17  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  1
  5 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  6
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  1
 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
 16 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  1
 20 62  1  0
 21 63  1  6
 22 64  1  0
 23 65  1  0
 23 66  1  0
 25 67  1  0
 25 68  1  0
 25 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
(2b,3a,9a,24R)-Ergosta-7,22-diene-2,3,9-triol	Generator
(2Β,3α,9α,24R)-ergosta-7,22-diene-2,3,9-triol	Generator

Chemical Formula

C₂₈H₄₆O₃

Average Molecular Weight

430.663

Monoisotopic Molecular Weight

430.344695338

IUPAC Name

(1S,2S,4S,5S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-1,4,5-triol

Traditional Name

(1S,2S,4S,5S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-1,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@]3(O)CC[C@]12C

InChI Identifier

InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-23-10-9-20-15-24(29)25(30)16-27(20,6)28(23,31)14-13-26(21,22)5/h7-8,10,17-22,24-25,29-31H,9,11-16H2,1-6H3/b8-7+/t18-,19+,20?,21+,22?,24-,25-,26+,27-,28+/m0/s1

InChI Key

RVWGLBNUTMYAOL-LJJGXUKZSA-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
3-hydroxy-delta-7-steroid
3-hydroxysteroid
3-alpha-hydroxysteroid
2-hydroxysteroid
Hydroxysteroid
Delta-7-steroid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Polyol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
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: HMDB0037914)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0037914)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037914)

Source

Endogenous

Endogenous (HMDB: HMDB0037914)

Plant

Plant (HMDB: HMDB0037914)

Animal

Animal (HMDB: HMDB0037914)

Exogenous

Food

Food (HMDB: HMDB0037914)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0037914)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037914)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037914)

Lipid metabolism pathway (HMDB: HMDB0037914)

Cellular process

Cell signaling (HMDB: HMDB0037914)

Biochemical process

Lipid transport (HMDB: HMDB0037914)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037914)

Molecular messenger

Signaling molecule (HMDB: HMDB0037914)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037914)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	253 °C	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	0.0062 g/L	ALOGPS
logP	5.04	ALOGPS
logP	4.96	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.56	ChemAxon
pKa (Strongest Basic)	-3.1	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	129.02 m³·mol⁻¹	ChemAxon
Polarizability	52.82 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	203.092	31661259
DarkChem	[M-H]-	199.549	31661259
DeepCCS	[M-2H]-	237.58	30932474
DeepCCS	[M+Na]+	211.982	30932474
AllCCS	[M+H]+	210.4	32859911
AllCCS	[M+H-H2O]+	208.4	32859911
AllCCS	[M+NH4]+	212.2	32859911
AllCCS	[M+Na]+	212.7	32859911
AllCCS	[M-H]-	208.3	32859911
AllCCS	[M+Na-2H]-	210.4	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.	7.79 minutes	32390414
Predicted by Siyang on May 30, 2022	18.5192 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.65 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	46.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3417.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	312.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	228.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	334.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	935.5 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	854.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	88.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1463.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	635.7 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	1792.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	521.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	513.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	163.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	381.1 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
(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol	CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@]3(O)CC[C@]12C	3409.7	Standard polar	33892256
(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol	CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@]3(O)CC[C@]12C	3380.1	Standard non polar	33892256
(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol	CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@]3(O)CC[C@]12C	3581.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol,1TMS,isomer #1	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@@]3(O)CC[C@@]21C	3595.8	Semi standard non polar	33892256
(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol,1TMS,isomer #2	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@@]3(O)CC[C@@]21C	3598.5	Semi standard non polar	33892256
(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol,1TMS,isomer #3	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@]3(O[Si](C)(C)C)CC[C@@]21C	3563.1	Semi standard non polar	33892256
(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol,2TMS,isomer #1	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@@]3(O)CC[C@@]21C	3593.7	Semi standard non polar	33892256
(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol,2TMS,isomer #2	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@@]3(O[Si](C)(C)C)CC[C@@]21C	3496.1	Semi standard non polar	33892256
(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol,2TMS,isomer #3	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@@]3(O[Si](C)(C)C)CC[C@@]21C	3502.0	Semi standard non polar	33892256
(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol,3TMS,isomer #1	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@@]3(O[Si](C)(C)C)CC[C@@]21C	3467.6	Semi standard non polar	33892256
(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol,1TBDMS,isomer #1	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@]4(C)[C@@]3(O)CC[C@@]21C	3822.9	Semi standard non polar	33892256
(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol,1TBDMS,isomer #2	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@@]3(O)CC[C@@]21C	3832.9	Semi standard non polar	33892256
(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol,1TBDMS,isomer #3	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@]3(O[Si](C)(C)C(C)(C)C)CC[C@@]21C	3780.6	Semi standard non polar	33892256
(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol,2TBDMS,isomer #1	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@@]3(O)CC[C@@]21C	4013.4	Semi standard non polar	33892256
(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol,2TBDMS,isomer #2	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@]4(C)[C@@]3(O[Si](C)(C)C(C)(C)C)CC[C@@]21C	3921.3	Semi standard non polar	33892256
(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol,2TBDMS,isomer #3	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@@]3(O[Si](C)(C)C(C)(C)C)CC[C@@]21C	3927.2	Semi standard non polar	33892256
(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol,3TBDMS,isomer #1	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@@]3(O[Si](C)(C)C(C)(C)C)CC[C@@]21C	4080.2	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 - (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0wmu-2137900000-6f72ba878b3c70089184	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol GC-MS (3 TMS) - 70eV, Positive	splash10-001i-2000029000-b662171be23bf1c4368a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-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 - (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol 10V, Positive-QTOF	splash10-03ea-1005900000-f9a75e558620cdec4286	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol 20V, Positive-QTOF	splash10-01qa-8429500000-b9cdfbf26a1bf0586305	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol 40V, Positive-QTOF	splash10-00lr-9213000000-81d952eb13ada2d38017	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol 10V, Negative-QTOF	splash10-004i-0000900000-8f76428db1edd586ada6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol 20V, Negative-QTOF	splash10-01t9-0001900000-5e42402d7eb11fdb45fc	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol 40V, Negative-QTOF	splash10-03dj-3009400000-ba4d5a7cf9982f6349c5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol 10V, Negative-QTOF	splash10-004i-0000900000-9c9187b85bcd287b4a7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol 20V, Negative-QTOF	splash10-004i-0000900000-f18ac862b52032d52677	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol 40V, Negative-QTOF	splash10-004i-1007900000-64587e5bf38b366b2d83	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol 10V, Positive-QTOF	splash10-0089-0009700000-a3dcbd300ee5db4a3439	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol 20V, Positive-QTOF	splash10-0a5i-9147200000-1b568633729e023b1f89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol 40V, Positive-QTOF	splash10-0a59-9210000000-a3c620a59a8d6c7f2143	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB017070

KNApSAcK ID

Not Available

Chemspider ID

11596035

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752255

PDB ID

Not Available

ChEBI ID

191986

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 (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol (HMDB0037914)

MOL for HMDB0037914 ((2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol)

3D MOL for HMDB0037914 ((2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol)

3D SDF for HMDB0037914 ((2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol)

3D-SDF for HMDB0037914 ((2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol)

PDB for HMDB0037914 ((2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol)

3D PDB for HMDB0037914 ((2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol)

SMILES for HMDB0037914 ((2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol)

INCHI for HMDB0037914 ((2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol)

Structure for HMDB0037914 ((2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol)

3D Structure for HMDB0037914 ((2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra