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 18:51:49 UTC

Update Date

2022-03-07 02:53:58 UTC

HMDB ID

HMDB0034078

Secondary Accession Numbers

HMDB34078

Metabolite Identification

Common Name

22-Dehydroclerosterol

Description

22-Dehydroclerosterol, also known as ethylbenzylamine or N,N-dibenzyl ethyl amine, belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. 22-Dehydroclerosterol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241216042D          

 30 33  0  0  0  0            999 V2000
   -3.7121   -1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973   -0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640   -1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973   -2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296   -2.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659    0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640   -1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319   -0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439    0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608    1.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0034078
     RDKit          3D
22-Dehydroclerosterol
 76 79  0  0  0  0  0  0  0  0999 V2000
    6.1995    1.7591   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    1.7629   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8771    2.6052    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428    1.1517    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    0.2839    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.1924   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -1.0839   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -0.7094   -2.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -1.4867   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -2.5667   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -2.9644   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709   -1.7905    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   -1.5135    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3563   -1.0361    2.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280    0.2037    2.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002    0.6072    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018    1.8770    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    2.3051    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293    3.3681   -0.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0693    1.2031   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465    0.3372   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621   -0.2957    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9811   -1.5050    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788   -0.7045   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    0.5090   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603    0.1240   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -0.6708    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338    0.2575    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084    0.2374    1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -0.4695    2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    2.3629   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315    1.2884   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    1.9122    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3051    3.0253    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2681    3.4180    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424    1.9485    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -0.1353    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489    0.1289   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -2.0845   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -1.5766   -3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    0.1968   -2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -0.4421   -3.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774   -2.1109    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -3.3849   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -2.1039   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -3.8951    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -3.2127   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -2.0919    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -2.5293    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231   -0.9106    2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -1.8071    2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    0.8348    3.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075    2.6718    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151    1.8545    2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5162    2.7579    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441    3.2639   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5389    1.6773   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8670    0.6199    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460    0.8592   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4418   -0.5135   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440   -1.5059    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749   -2.4363    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0543   -1.3894    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225   -1.3546   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    1.1005   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573    1.1773    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    1.1273   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381   -0.3500   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -0.2196    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    1.0993    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    0.7923    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3460    0.8404    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163   -0.5044    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754   -0.7454    3.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -1.4352    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925    0.1786    2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  4 29  1  0
 29 30  1  0
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END


  Mrv0541 02241216042D          

 30 33  0  0  0  0            999 V2000
   -3.7121   -1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973   -0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640   -1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973   -2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296   -2.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659    0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640   -1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319   -0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439    0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608    1.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034078

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(\C=C\C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,20-21,23-27,30H,2,7,11-18H2,1,3-6H3/b9-8+

> <INCHI_KEY>
ZTJFINKUHDHOSM-CMDGGOBGSA-N

> <FORMULA>
C29H46O

> <MOLECULAR_WEIGHT>
410.6749

> <EXACT_MASS>
410.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.52449750623356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(3E)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
7.19

> <JCHEM_LOGP>
7.134909324333332

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.66019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(3E)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034078
     RDKit          3D
22-Dehydroclerosterol
 76 79  0  0  0  0  0  0  0  0999 V2000
    6.1995    1.7591   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    1.7629   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8771    2.6052    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428    1.1517    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    0.2839    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.1924   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -1.0839   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -0.7094   -2.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -1.4867   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -2.5667   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -2.9644   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709   -1.7905    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   -1.5135    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3563   -1.0361    2.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280    0.2037    2.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002    0.6072    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018    1.8770    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    2.3051    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293    3.3681   -0.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0693    1.2031   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465    0.3372   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621   -0.2957    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9811   -1.5050    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788   -0.7045   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    0.5090   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603    0.1240   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -0.6708    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338    0.2575    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084    0.2374    1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -0.4695    2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    2.3629   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315    1.2884   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    1.9122    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3051    3.0253    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2681    3.4180    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424    1.9485    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -0.1353    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489    0.1289   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -2.0845   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -1.5766   -3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    0.1968   -2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -0.4421   -3.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774   -2.1109    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -3.3849   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -2.1039   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -3.8951    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -3.2127   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -2.0919    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -2.5293    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231   -0.9106    2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -1.8071    2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    0.8348    3.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075    2.6718    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151    1.8545    2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5162    2.7579    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441    3.2639   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5389    1.6773   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8670    0.6199    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460    0.8592   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4418   -0.5135   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440   -1.5059    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749   -2.4363    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0543   -1.3894    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225   -1.3546   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    1.1005   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573    1.1773    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    1.1273   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381   -0.3500   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -0.2196    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    1.0993    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    0.7923    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3460    0.8404    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163   -0.5044    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754   -0.7454    3.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -1.4352    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925    0.1786    2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  4 29  1  0
 29 30  1  0
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  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      -6.929  -1.991   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.595  -1.221   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.258  -1.991   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.258  -0.462   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.613  -3.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.934  -4.305   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.258  -3.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.595  -4.305   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.929  -3.526   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.269  -4.305   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.203   2.530   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.230   1.380   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.736   1.693   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.218   3.156   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.195   4.305   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.083   1.819   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.245   0.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.590   1.078   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.934   0.303   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.934  -1.221   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.613  -2.014   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.245  -1.252   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.202  -1.735   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.113  -0.493   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.202   0.757   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.697   2.219   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.673   3.369   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.277  -0.916   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.760   0.544   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.269   0.857   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7   20                                             
CONECT    4    3                                                            
CONECT    5    6   21                                                       
CONECT    6    5    7                                                       
CONECT    7    3    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    1    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12   26                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17   16   18   22   25                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    3   19   21                                                  
CONECT   21    5   20   22                                                  
CONECT   22   17   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   17   24   26                                                  
CONECT   26   11   25   27                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   13   28   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0034078
HETATM    1  C1  UNL     1       6.199   1.759  -1.364  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.893   1.763  -0.111  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.877   2.605   0.756  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.843   1.152   0.647  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.808   0.284   0.140  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.476  -0.192  -1.029  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.353  -1.084  -1.379  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.964  -0.709  -2.805  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.314  -1.487  -0.489  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.489  -2.567  -1.360  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.509  -2.964  -0.337  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.671  -1.791   0.595  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.100  -1.513   0.789  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.356  -1.036   2.195  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.128   0.204   2.273  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.000   0.607   1.341  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.702   1.877   1.557  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.595   2.305   0.448  1.00  0.00           C  
HETATM   19  O1  UNL     1      -5.029   3.368  -0.287  1.00  0.00           O  
HETATM   20  C19 UNL     1      -6.069   1.203  -0.441  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.946   0.337  -0.951  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.162  -0.296   0.172  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.981  -1.505   0.646  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.779  -0.704  -0.265  1.00  0.00           C  
HETATM   25  C24 UNL     1      -1.971   0.509  -0.548  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.560   0.124  -1.019  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.188  -0.671   0.002  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.534   0.257   1.119  1.00  0.00           C  
HETATM   29  C28 UNL     1       5.608   0.237   1.690  1.00  0.00           C  
HETATM   30  C29 UNL     1       4.625  -0.470   2.558  1.00  0.00           C  
HETATM   31  H1  UNL     1       7.127   2.363  -1.632  1.00  0.00           H  
HETATM   32  H2  UNL     1       5.732   1.288  -2.202  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.657   1.912   1.096  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.305   3.025   1.591  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.268   3.418   0.155  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.342   1.948   1.342  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.151  -0.135   0.993  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.149   0.129  -1.849  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.909  -2.084  -1.607  1.00  0.00           H  
HETATM   40  H10 UNL     1       1.648  -1.577  -3.412  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.378   0.197  -2.894  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.956  -0.442  -3.298  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.677  -2.111   0.320  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.192  -3.385  -1.596  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.129  -2.104  -2.258  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.225  -3.895   0.206  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.464  -3.213  -0.863  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.219  -2.092   1.562  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.613  -2.529   0.727  1.00  0.00           H  
HETATM   50  H20 UNL     1      -1.423  -0.911   2.782  1.00  0.00           H  
HETATM   51  H21 UNL     1      -2.926  -1.807   2.797  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.981   0.835   3.149  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.907   2.672   1.675  1.00  0.00           H  
HETATM   54  H24 UNL     1      -5.215   1.854   2.548  1.00  0.00           H  
HETATM   55  H25 UNL     1      -6.516   2.758   0.921  1.00  0.00           H  
HETATM   56  H26 UNL     1      -5.344   3.264  -1.222  1.00  0.00           H  
HETATM   57  H27 UNL     1      -6.539   1.677  -1.340  1.00  0.00           H  
HETATM   58  H28 UNL     1      -6.867   0.620   0.044  1.00  0.00           H  
HETATM   59  H29 UNL     1      -4.346   0.859  -1.701  1.00  0.00           H  
HETATM   60  H30 UNL     1      -5.442  -0.514  -1.506  1.00  0.00           H  
HETATM   61  H31 UNL     1      -5.044  -1.506   1.749  1.00  0.00           H  
HETATM   62  H32 UNL     1      -4.575  -2.436   0.229  1.00  0.00           H  
HETATM   63  H33 UNL     1      -6.054  -1.389   0.313  1.00  0.00           H  
HETATM   64  H34 UNL     1      -2.922  -1.355  -1.161  1.00  0.00           H  
HETATM   65  H35 UNL     1      -2.366   1.100  -1.431  1.00  0.00           H  
HETATM   66  H36 UNL     1      -1.957   1.177   0.305  1.00  0.00           H  
HETATM   67  H37 UNL     1      -0.063   1.127  -1.099  1.00  0.00           H  
HETATM   68  H38 UNL     1      -0.738  -0.350  -1.978  1.00  0.00           H  
HETATM   69  H39 UNL     1       1.052  -0.220   1.973  1.00  0.00           H  
HETATM   70  H40 UNL     1       1.156   1.099   0.757  1.00  0.00           H  
HETATM   71  H41 UNL     1      -0.400   0.792   1.494  1.00  0.00           H  
HETATM   72  H42 UNL     1       6.346   0.840   2.227  1.00  0.00           H  
HETATM   73  H43 UNL     1       6.116  -0.504   1.044  1.00  0.00           H  
HETATM   74  H44 UNL     1       5.175  -0.745   3.505  1.00  0.00           H  
HETATM   75  H45 UNL     1       4.275  -1.435   2.144  1.00  0.00           H  
HETATM   76  H46 UNL     1       3.792   0.179   2.902  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3    4
CONECT    3   33   34   35
CONECT    4    5   29   36
CONECT    5    6    6   37
CONECT    6    7   38
CONECT    7    8    9   39
CONECT    8   40   41   42
CONECT    9   10   27   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   27   48
CONECT   13   14   24   49
CONECT   14   15   50   51
CONECT   15   16   16   52
CONECT   16   17   22
CONECT   17   18   53   54
CONECT   18   19   20   55
CONECT   19   56
CONECT   20   21   57   58
CONECT   21   22   59   60
CONECT   22   23   24
CONECT   23   61   62   63
CONECT   24   25   64
CONECT   25   26   65   66
CONECT   26   27   67   68
CONECT   27   28
CONECT   28   69   70   71
CONECT   29   30   72   73
CONECT   30   74   75   76
END

HMDB0034078
     RDKit          3D
22-Dehydroclerosterol
 76 79  0  0  0  0  0  0  0  0999 V2000
    6.1995    1.7591   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    1.7629   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8771    2.6052    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428    1.1517    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    0.2839    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.1924   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -1.0839   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -0.7094   -2.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -1.4867   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -2.5667   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -2.9644   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709   -1.7905    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   -1.5135    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3563   -1.0361    2.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280    0.2037    2.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002    0.6072    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018    1.8770    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    2.3051    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293    3.3681   -0.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0693    1.2031   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465    0.3372   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621   -0.2957    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9811   -1.5050    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788   -0.7045   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    0.5090   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603    0.1240   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -0.6708    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338    0.2575    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084    0.2374    1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -0.4695    2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    2.3629   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315    1.2884   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    1.9122    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3051    3.0253    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2681    3.4180    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424    1.9485    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -0.1353    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489    0.1289   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -2.0845   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -1.5766   -3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    0.1968   -2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -0.4421   -3.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774   -2.1109    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -3.3849   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -2.1039   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -3.8951    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -3.2127   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -2.0919    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -2.5293    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231   -0.9106    2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -1.8071    2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    0.8348    3.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075    2.6718    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151    1.8545    2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5162    2.7579    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441    3.2639   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5389    1.6773   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8670    0.6199    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460    0.8592   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4418   -0.5135   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440   -1.5059    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749   -2.4363    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0543   -1.3894    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225   -1.3546   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    1.1005   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573    1.1773    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    1.1273   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381   -0.3500   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -0.2196    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    1.0993    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    0.7923    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3460    0.8404    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163   -0.5044    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754   -0.7454    3.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -1.4352    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925    0.1786    2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  4 29  1  0
 29 30  1  0
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethylbenzylamine	HMDB
N,N-Dibenzyl ethyl amine	HMDB
N,N-Dibenzyl-N-ethylamine	HMDB
N-Ethyl-N-(phenylmethyl)-benzenemethanamine	HMDB
N-Ethyldibenzylamine	HMDB
Poriferasta-5,22E,25-trien-3b-ol	HMDB

Chemical Formula

C₂₉H₄₆O

Average Molecular Weight

410.6749

Monoisotopic Molecular Weight

410.354866094

IUPAC Name

14-[(3E)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

Traditional Name

14-[(3E)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

CAS Registry Number

26315-07-1

SMILES

CCC(\C=C\C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)=C

InChI Identifier

InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,20-21,23-27,30H,2,7,11-18H2,1,3-6H3/b9-8+

InChI Key

ZTJFINKUHDHOSM-CMDGGOBGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034078)
Cell membrane (HMDB: HMDB0034078)

Biofluid or Excreta

Urine (HMDB: HMDB0034078)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034078)

Cellular substructure

Extracellular (HMDB: HMDB0034078)
Membrane (HMDB: HMDB0034078)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034078)

Source

Endogenous

Endogenous (HMDB: HMDB0034078)

Plant

Plant (HMDB: HMDB0034078)

Animal

Animal (HMDB: HMDB0034078)

Exogenous

Food

Food (HMDB: HMDB0034078)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034078)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034078)

Cellular process

Cell signaling (HMDB: HMDB0034078)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034078)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034078)

Nutrient

Nutrient (HMDB: HMDB0034078)

Molecular messenger

Signaling molecule (HMDB: HMDB0034078)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034078)

Emulsifier (HMDB: HMDB0034078)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	146 °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	0.00013 g/L	ALOGPS
logP	7.19	ALOGPS
logP	7.13	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.66 m³·mol⁻¹	ChemAxon
Polarizability	51.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	200.615	31661259
DarkChem	[M-H]-	194.843	31661259
DeepCCS	[M-2H]-	236.323	30932474
DeepCCS	[M+Na]+	211.551	30932474
AllCCS	[M+H]+	208.7	32859911
AllCCS	[M+H-H2O]+	206.6	32859911
AllCCS	[M+NH4]+	210.6	32859911
AllCCS	[M+Na]+	211.2	32859911
AllCCS	[M-H]-	207.1	32859911
AllCCS	[M+Na-2H]-	209.0	32859911
AllCCS	[M+HCOO]-	211.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
22-Dehydroclerosterol	CCC(\C=C\C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)=C	2696.9	Standard polar	33892256
22-Dehydroclerosterol	CCC(\C=C\C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)=C	3085.3	Standard non polar	33892256
22-Dehydroclerosterol	CCC(\C=C\C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)=C	3139.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
22-Dehydroclerosterol,1TMS,isomer #1	C=C(C)C(/C=C/C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C)CC	3310.7	Semi standard non polar	33892256
22-Dehydroclerosterol,1TBDMS,isomer #1	C=C(C)C(/C=C/C(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)CC	3544.7	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 - 22-Dehydroclerosterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-1109000000-04a1bf212d22a4a3e789	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Dehydroclerosterol GC-MS (1 TMS) - 70eV, Positive	splash10-0uxr-3103900000-2ec4366590d56284a545	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Dehydroclerosterol 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 - 22-Dehydroclerosterol 10V, Positive-QTOF	splash10-01ox-2019400000-2bd89ff6ab987e5328e0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Dehydroclerosterol 20V, Positive-QTOF	splash10-01oy-9158100000-04d90f93cd1d8331b308	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Dehydroclerosterol 40V, Positive-QTOF	splash10-0007-8195000000-f2e399e6da8109554e1d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Dehydroclerosterol 10V, Negative-QTOF	splash10-0a4i-0002900000-20a5ca58184e94369123	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Dehydroclerosterol 20V, Negative-QTOF	splash10-0a4i-0005900000-e367a6f959bee31703ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Dehydroclerosterol 40V, Negative-QTOF	splash10-0006-3019000000-7f47313059d8ae74b4be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Dehydroclerosterol 10V, Positive-QTOF	splash10-03xr-5249800000-fa722679edae250f90fd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Dehydroclerosterol 20V, Positive-QTOF	splash10-0ke9-9157100000-ce792d1dc0cfbf7e1a45	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Dehydroclerosterol 40V, Positive-QTOF	splash10-057m-9620000000-0d404784cb81eb3a717d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Dehydroclerosterol 10V, Negative-QTOF	splash10-0a4i-0000900000-84eae2c8ad8ccafd7741	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Dehydroclerosterol 20V, Negative-QTOF	splash10-0a4i-0000900000-3c9fb9f4413f28d4b027	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Dehydroclerosterol 40V, Negative-QTOF	splash10-052f-1019300000-eeb1fee66d57242b007a	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

FDB012337

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

15608664

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 22-Dehydroclerosterol (HMDB0034078)

MOL for HMDB0034078 (22-Dehydroclerosterol)

3D MOL for HMDB0034078 (22-Dehydroclerosterol)

3D SDF for HMDB0034078 (22-Dehydroclerosterol)

3D-SDF for HMDB0034078 (22-Dehydroclerosterol)

PDB for HMDB0034078 (22-Dehydroclerosterol)

3D PDB for HMDB0034078 (22-Dehydroclerosterol)

SMILES for HMDB0034078 (22-Dehydroclerosterol)

INCHI for HMDB0034078 (22-Dehydroclerosterol)

Structure for HMDB0034078 (22-Dehydroclerosterol)

3D Structure for HMDB0034078 (22-Dehydroclerosterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra