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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-13 13:49:58 UTC

Update Date

2022-03-07 02:49:34 UTC

HMDB ID

HMDB0006852

Secondary Accession Numbers

HMDB06852

Metabolite Identification

Common Name

5-Dehydroavenasterol

Description

5-Dehydroavenasterol 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. Thus, 5-dehydroavenasterol is considered to be a sterol lipid molecule. 5-Dehydroavenasterol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 5-Dehydroavenasterol is an intermediate in the biosynthesis of steroids. It is the third to last step in the synthesis of stigmasterol and is converted from delta 7-avenasterol via the enzyme lathosterol oxidase (EC 1.14.21.6). It is then converted into Isofucosterol via the enzyme 7-dehydrocholesterol reductase (EC 1.3.1.21).

Structure

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


  Mrv1652309042000332D          

 33 36  0  0  0  0            999 V2000
 9999.976210000.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8380 9999.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6956 9997.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5507 9998.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1246 9998.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4101 9998.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4101 9997.7403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1246 9997.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.263510000.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5490 9999.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5508 9998.9796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8363 9998.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8363 9997.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5508 9997.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2653 9997.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2653 9998.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9780 9999.8138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9780 9998.9888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7626 9998.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2475 9999.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.762610000.0688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.762610000.8938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.478310001.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049010001.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.191910000.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.907610001.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.907610002.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.623310000.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.623310002.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.191910002.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337010001.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.478310000.4813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8  3  1  1  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 14  1  0  0  0  0
  6 13  1  0  0  0  0
 13  2  1  1  0  0  0
 11 12  1  0  0  0  0
 12  4  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  1  0  0  0  0
 19  5  1  6  0  0  0
 17 19  1  0  0  0  0
 10 18  1  0  0  0  0
 18  1  1  1  0  0  0
M  END

HMDB0006852
     RDKit          3D
5-Dehydroavenasterol
 76 79  0  0  0  0  0  0  0  0999 V2000
   -5.7186    2.1258    1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259    1.4085    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1299    0.5776   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -0.0287   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373    0.2477   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -0.4405    0.2703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4874   -1.9337   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145   -0.0381    0.9552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9614   -0.8168    2.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925   -1.2937    2.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -0.1541    1.5198 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4659   -0.4062    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963   -1.4965    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -1.7396    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -0.8637   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482   -1.1489   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483    0.0526   -0.3434 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7453    0.5885   -1.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5133    1.0606    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    1.5508   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153    0.3899   -0.5092 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2253    0.2573   -2.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108    0.6800    0.1156 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9918    1.1290   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    1.2895   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -0.0591    0.2915 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5190   -1.1075   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4972    0.1921   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6235    0.8439   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6865   -1.3341   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0268    1.5092    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4895    2.7482    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396    2.9045    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540    1.6755    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515   -1.1433   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936    0.2915   -2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749   -0.2172   -1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.3457   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -0.2623    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -2.1631   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -2.5799    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -2.2730    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    1.0384    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774   -1.6078    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248   -0.1585    3.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -2.2553    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -1.4505    3.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    0.7505    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -2.1996    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107   -2.6584    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493   -1.9949    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978   -1.4515   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432   -0.2603    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726    1.5491   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    0.5696    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561    1.9192    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975    2.0492   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136    2.3174    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    1.1813   -2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249   -0.6336   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2311    0.0831   -2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    1.5614    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.1312   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    0.4615   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    2.0183    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    1.6226   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -0.7501   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -2.1018   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -1.2417   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6336    0.2801   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8816    1.8704   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6101    0.2897   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6506    0.7160    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7677   -1.5035   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4771   -1.6301    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1265   -1.8800   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
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 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
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 24 25  1  0
 25 26  1  0
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  3 28  1  0
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 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  1
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  1
  9 44  1  0
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 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END


  Mrv1652309042000332D          

 33 36  0  0  0  0            999 V2000
 9999.976210000.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8380 9999.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6956 9997.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5507 9998.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1246 9998.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4101 9998.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4101 9997.7403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1246 9997.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.263510000.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5490 9999.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5508 9998.9796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8363 9998.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8363 9997.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5508 9997.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2653 9997.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2653 9998.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9780 9999.8138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9780 9998.9888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7626 9998.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2475 9999.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.762610000.0688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.762610000.8938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.478310001.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049010001.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.191910000.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.907610001.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.907610002.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.623310000.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.623310002.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.191910002.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337010001.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.478310000.4813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8  3  1  1  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
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  9 14  1  0  0  0  0
  6 13  1  0  0  0  0
 13  2  1  1  0  0  0
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 12  4  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 33  1  6  0  0  0
 23 24  1  0  0  0  0
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 29 32  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  1  0  0  0  0
 19  5  1  6  0  0  0
 17 19  1  0  0  0  0
 10 18  1  0  0  0  0
 18  1  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0006852

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)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/h7,10-11,19-20,23,25-27,30H,8-9,12-18H2,1-6H3/b21-7-/t20-,23+,25-,26+,27+,28+,29-/m1/s1

> <INCHI_KEY>
XPRWWANUPMYKMF-HVEGQNEHSA-N

> <FORMULA>
C29H46O

> <MOLECULAR_WEIGHT>
410.686

> <EXACT_MASS>
410.354866101

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
52.88289112269109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

> <ALOGPS_LOGP>
8.24

> <JCHEM_LOGP>
7.033317829333334

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.270805421445605

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3681497086596925

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.46609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,11R,14R,15R)-14-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0006852
     RDKit          3D
5-Dehydroavenasterol
 76 79  0  0  0  0  0  0  0  0999 V2000
   -5.7186    2.1258    1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259    1.4085    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1299    0.5776   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -0.0287   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373    0.2477   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -0.4405    0.2703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4874   -1.9337   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145   -0.0381    0.9552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9614   -0.8168    2.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925   -1.2937    2.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -0.1541    1.5198 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4659   -0.4062    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963   -1.4965    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -1.7396    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -0.8637   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482   -1.1489   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483    0.0526   -0.3434 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7453    0.5885   -1.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5133    1.0606    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    1.5508   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153    0.3899   -0.5092 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2253    0.2573   -2.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108    0.6800    0.1156 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9918    1.1290   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    1.2895   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -0.0591    0.2915 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5190   -1.1075   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4972    0.1921   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6235    0.8439   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6865   -1.3341   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0268    1.5092    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4895    2.7482    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396    2.9045    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540    1.6755    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515   -1.1433   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936    0.2915   -2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749   -0.2172   -1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.3457   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -0.2623    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -2.1631   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -2.5799    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -2.2730    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    1.0384    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774   -1.6078    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248   -0.1585    3.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -2.2553    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -1.4505    3.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    0.7505    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -2.1996    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107   -2.6584    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493   -1.9949    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978   -1.4515   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432   -0.2603    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726    1.5491   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    0.5696    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561    1.9192    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975    2.0492   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136    2.3174    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    1.1813   -2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249   -0.6336   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2311    0.0831   -2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    1.5614    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.1312   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    0.4615   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    2.0183    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    1.6226   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -0.7501   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -2.1018   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -1.2417   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6336    0.2801   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8816    1.8704   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6101    0.2897   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6506    0.7160    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7677   -1.5035   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4771   -1.6301    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1265   -1.8800   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
  3 28  1  0
 28 29  1  0
 28 30  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  1
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  1
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  1
 13 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  1
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  1
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 29 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                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8666.6228667.865   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8662.6318665.538   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8658.6328661.672   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0    8663.9618663.232   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0    8666.6228663.232   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0    8661.2998664.759   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8659.9668663.989   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8659.9668662.449   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8661.2998661.679   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8665.2928667.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8663.9588666.319   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8663.9618664.762   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8662.6288663.992   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8662.6288662.452   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8663.9618661.682   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.2958662.452   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8665.2958663.992   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8666.6268666.319   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8666.6268664.779   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8668.0908664.303   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.9958665.549   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.0908666.795   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.0908668.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8669.4268669.105   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8666.7588669.105   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8670.7588668.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8672.0948669.105   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8672.0948670.645   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8673.4308668.335   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8673.4308671.415   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8670.7588671.415   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8674.7628669.105   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0    8669.4268667.565   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2   13                                                            
CONECT    3    8                                                            
CONECT    4   12                                                            
CONECT    5   19                                                            
CONECT    6    7   13                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9    3                                                  
CONECT    9    8   14                                                       
CONECT   10   11   18                                                       
CONECT   11   10   12                                                       
CONECT   12   13   17   11    4                                             
CONECT   13   12   14    6    2                                             
CONECT   14   13   15    9                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   19                                                  
CONECT   18   19   22   10    1                                             
CONECT   19   18   20    5   17                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   23   33   18   21                                             
CONECT   23   22   24   25                                                  
CONECT   24   23   26                                                       
CONECT   25   23                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   30   31                                                  
CONECT   29   27   32                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   29                                                            
CONECT   33   22                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0006852
HETATM    1  C1  UNL     1      -5.719   2.126   1.217  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.826   1.409   0.283  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.130   0.578  -0.671  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.014  -0.029  -1.481  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.637   0.248  -1.026  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.344  -0.440   0.270  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.487  -1.934  -0.024  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.115  -0.038   0.955  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.961  -0.817   2.242  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.493  -1.294   2.234  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.121  -0.154   1.520  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.466  -0.406   0.985  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.096  -1.497   1.308  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.424  -1.740   0.772  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.970  -0.864  -0.036  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.348  -1.149  -0.564  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.248   0.053  -0.343  1.00  0.00           C  
HETATM   18  O1  UNL     1       7.745   0.588  -1.510  1.00  0.00           O  
HETATM   19  C18 UNL     1       6.513   1.061   0.473  1.00  0.00           C  
HETATM   20  C19 UNL     1       5.275   1.551  -0.249  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.315   0.390  -0.509  1.00  0.00           C  
HETATM   22  C21 UNL     1       4.225   0.257  -2.023  1.00  0.00           C  
HETATM   23  C22 UNL     1       3.011   0.680   0.116  1.00  0.00           C  
HETATM   24  C23 UNL     1       1.992   1.129  -0.906  1.00  0.00           C  
HETATM   25  C24 UNL     1       0.610   1.289  -0.308  1.00  0.00           C  
HETATM   26  C25 UNL     1       0.186  -0.059   0.292  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.519  -1.107  -0.680  1.00  0.00           C  
HETATM   28  C27 UNL     1      -6.497   0.192  -1.017  1.00  0.00           C  
HETATM   29  C28 UNL     1      -7.623   0.844  -0.330  1.00  0.00           C  
HETATM   30  C29 UNL     1      -6.687  -1.334  -0.838  1.00  0.00           C  
HETATM   31  H1  UNL     1      -6.027   1.509   2.105  1.00  0.00           H  
HETATM   32  H2  UNL     1      -6.489   2.748   0.786  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.040   2.905   1.735  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.754   1.675   0.409  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.152  -1.143  -1.520  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.094   0.291  -2.547  1.00  0.00           H  
HETATM   37  H7  UNL     1      -1.975  -0.217  -1.839  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.467   1.346  -1.023  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.184  -0.262   0.967  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.211  -2.163  -1.075  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.914  -2.580   0.628  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.557  -2.273   0.063  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.276   1.038   1.286  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.677  -1.608   2.395  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.025  -0.158   3.158  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.595  -2.255   1.695  1.00  0.00           H  
HETATM   47  H17 UNL     1       0.879  -1.450   3.251  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.067   0.750   2.134  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.615  -2.200   1.972  1.00  0.00           H  
HETATM   50  H20 UNL     1       4.911  -2.658   1.074  1.00  0.00           H  
HETATM   51  H21 UNL     1       6.749  -1.995   0.015  1.00  0.00           H  
HETATM   52  H22 UNL     1       6.298  -1.452  -1.629  1.00  0.00           H  
HETATM   53  H23 UNL     1       8.143  -0.260   0.271  1.00  0.00           H  
HETATM   54  H24 UNL     1       7.573   1.549  -1.625  1.00  0.00           H  
HETATM   55  H25 UNL     1       6.208   0.570   1.426  1.00  0.00           H  
HETATM   56  H26 UNL     1       7.156   1.919   0.665  1.00  0.00           H  
HETATM   57  H27 UNL     1       5.598   2.049  -1.171  1.00  0.00           H  
HETATM   58  H28 UNL     1       4.814   2.317   0.401  1.00  0.00           H  
HETATM   59  H29 UNL     1       3.816   1.181  -2.472  1.00  0.00           H  
HETATM   60  H30 UNL     1       3.625  -0.634  -2.306  1.00  0.00           H  
HETATM   61  H31 UNL     1       5.231   0.083  -2.442  1.00  0.00           H  
HETATM   62  H32 UNL     1       3.130   1.561   0.818  1.00  0.00           H  
HETATM   63  H33 UNL     1       2.306   2.131  -1.264  1.00  0.00           H  
HETATM   64  H34 UNL     1       1.989   0.462  -1.788  1.00  0.00           H  
HETATM   65  H35 UNL     1       0.713   2.018   0.534  1.00  0.00           H  
HETATM   66  H36 UNL     1      -0.058   1.623  -1.097  1.00  0.00           H  
HETATM   67  H37 UNL     1       0.349  -0.750  -1.739  1.00  0.00           H  
HETATM   68  H38 UNL     1       0.120  -2.102  -0.529  1.00  0.00           H  
HETATM   69  H39 UNL     1       1.645  -1.242  -0.665  1.00  0.00           H  
HETATM   70  H40 UNL     1      -6.634   0.280  -2.169  1.00  0.00           H  
HETATM   71  H41 UNL     1      -7.882   1.870  -0.699  1.00  0.00           H  
HETATM   72  H42 UNL     1      -8.610   0.290  -0.635  1.00  0.00           H  
HETATM   73  H43 UNL     1      -7.651   0.716   0.757  1.00  0.00           H  
HETATM   74  H44 UNL     1      -7.768  -1.503  -1.025  1.00  0.00           H  
HETATM   75  H45 UNL     1      -6.477  -1.630   0.195  1.00  0.00           H  
HETATM   76  H46 UNL     1      -6.127  -1.880  -1.605  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3   34
CONECT    3    4   28
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7    8   39
CONECT    7   40   41   42
CONECT    8    9   26   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   26   48
CONECT   12   13   13   23
CONECT   13   14   49
CONECT   14   15   15   50
CONECT   15   16   21
CONECT   16   17   51   52
CONECT   17   18   19   53
CONECT   18   54
CONECT   19   20   55   56
CONECT   20   21   57   58
CONECT   21   22   23
CONECT   22   59   60   61
CONECT   23   24   62
CONECT   24   25   63   64
CONECT   25   26   65   66
CONECT   26   27
CONECT   27   67   68   69
CONECT   28   29   30   70
CONECT   29   71   72   73
CONECT   30   74   75   76
END

HMDB0006852
     RDKit          3D
5-Dehydroavenasterol
 76 79  0  0  0  0  0  0  0  0999 V2000
   -5.7186    2.1258    1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259    1.4085    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1299    0.5776   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -0.0287   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373    0.2477   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -0.4405    0.2703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4874   -1.9337   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145   -0.0381    0.9552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9614   -0.8168    2.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925   -1.2937    2.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -0.1541    1.5198 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4659   -0.4062    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963   -1.4965    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -1.7396    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -0.8637   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482   -1.1489   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483    0.0526   -0.3434 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7453    0.5885   -1.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5133    1.0606    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    1.5508   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153    0.3899   -0.5092 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2253    0.2573   -2.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108    0.6800    0.1156 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9918    1.1290   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    1.2895   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -0.0591    0.2915 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5190   -1.1075   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4972    0.1921   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6235    0.8439   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6865   -1.3341   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0268    1.5092    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4895    2.7482    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396    2.9045    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540    1.6755    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515   -1.1433   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936    0.2915   -2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749   -0.2172   -1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.3457   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -0.2623    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -2.1631   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -2.5799    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -2.2730    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    1.0384    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774   -1.6078    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248   -0.1585    3.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -2.2553    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -1.4505    3.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    0.7505    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -2.1996    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107   -2.6584    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493   -1.9949    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978   -1.4515   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432   -0.2603    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726    1.5491   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    0.5696    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561    1.9192    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975    2.0492   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136    2.3174    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    1.1813   -2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249   -0.6336   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2311    0.0831   -2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    1.5614    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.1312   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    0.4615   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    2.0183    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    1.6226   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -0.7501   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -2.1018   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -1.2417   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6336    0.2801   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8816    1.8704   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6101    0.2897   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6506    0.7160    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7677   -1.5035   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4771   -1.6301    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1265   -1.8800   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
  3 28  1  0
 28 29  1  0
 28 30  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  1
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  1
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  1
 13 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  1
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  1
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 29 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
(24Z)-24-Ethylcholesta-5,7,24(28)-trien-3beta-ol	HMDB
(24Z)-24-Ethylcholesta-5,7,24(28)-trien-3β-ol	HMDB
(24Z)-Stigmasta-5,7,24(28)-trien-3beta-ol	HMDB
(24Z)-Stigmasta-5,7,24(28)-trien-3β-ol	HMDB
(3beta,24Z)-Stigmasta-5,7,24(28)-trien-3-ol	HMDB
(3Β,24Z)-stigmasta-5,7,24(28)-trien-3-ol	HMDB
24Z-Ethylidenecholesta-5,7-dien-3beta-ol	HMDB
24Z-Ethylidenecholesta-5,7-dien-3β-ol	HMDB
7-Dehydroisofucosterol	HMDB
Stigmasta-5,7-cis-24(28)-trien-3beta-ol	HMDB
Stigmasta-5,7-cis-24(28)-trien-3β-ol	HMDB
5-Dehydroavenasterol	HMDB

Chemical Formula

C₂₉H₄₆O

Average Molecular Weight

410.686

Monoisotopic Molecular Weight

410.354866101

IUPAC Name

(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

Traditional Name

(1S,2R,5S,11R,14R,15R)-14-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

CAS Registry Number

29560-28-9

SMILES

[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)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/h7,10-11,19-20,23,25-27,30H,8-9,12-18H2,1-6H3/b21-7-/t20-,23+,25-,26+,27+,28+,29-/m1/s1

InChI Key

XPRWWANUPMYKMF-HVEGQNEHSA-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

Stigmastane-skeleton
Triterpenoid
3-hydroxy-delta-5-steroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxy-delta-5-steroid
3-beta-hydroxysteroid
Delta-7-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Stigmasterols and C24-ethyl derivatives (LMST01040155 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0006852)
Cell membrane (HMDB: HMDB0006852)

Biofluid or Excreta

Urine (HMDB: HMDB0006852)

Tissue substructure

Hepatic tissue (HMDB: HMDB0006852)

Cellular substructure

Extracellular (HMDB: HMDB0006852)
Membrane (HMDB: HMDB0006852)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006852)

Source

Endogenous

Endogenous (HMDB: HMDB0006852)

Plant

Animal

Animal (HMDB: HMDB0006852)

Exogenous

Food

Food (HMDB: HMDB0006852)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Leek (FooDB: FOOD00007)
Garden onion (var.) (FooDB: FOOD00226)
Shallot (FooDB: FOOD00243)
Wild leek (FooDB: FOOD00396)
Red onion (FooDB: FOOD00962)
Green onion (FooDB: FOOD00963)
Onion-family vegetables (FooDB: FOOD00855)

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Rocket salad (FooDB: FOOD00244)
Green vegetables (FooDB: FOOD00872)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Citrus (FooDB: FOOD00859)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Fruits (FooDB: FOOD00871)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Mixed nuts (FooDB: FOOD00771)
Nuts (FooDB: FOOD00869)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)
Pulses (FooDB: FOOD00867)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0006852)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0006852)

Cellular process

Cell signaling (HMDB: HMDB0006852)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0006852)

Metabolic pathway

Steroid Biosynthesis (PathBank: SMP0121236)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0006852)

Molecular messenger

Signaling molecule (HMDB: HMDB0006852)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006852)

Emulsifier (HMDB: HMDB0006852)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00026 g/L	ALOGPS
logP	8.24	ALOGPS
logP	7.03	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	18.27	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	131.47 m³·mol⁻¹	ChemAxon
Polarizability	52.88 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
DeepCCS	[M-2H]-	248.659	30932474
DeepCCS	[M+Na]+	223.091	30932474
AllCCS	[M+H]+	209.2	32859911
AllCCS	[M+H-H2O]+	207.1	32859911
AllCCS	[M+NH4]+	211.0	32859911
AllCCS	[M+Na]+	211.6	32859911
AllCCS	[M-H]-	208.6	32859911
AllCCS	[M+Na-2H]-	210.5	32859911
AllCCS	[M+HCOO]-	212.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Dehydroavenasterol	[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C	3123.5	Standard polar	33892256
5-Dehydroavenasterol	[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C	3334.2	Standard non polar	33892256
5-Dehydroavenasterol	[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C	3301.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Dehydroavenasterol,1TMS,isomer #1	C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	3454.3	Semi standard non polar	33892256
5-Dehydroavenasterol,1TBDMS,isomer #1	C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	3688.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Dehydroavenasterol GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Dehydroavenasterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Dehydroavenasterol 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 - 5-Dehydroavenasterol 10V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Dehydroavenasterol 20V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Dehydroavenasterol 40V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Dehydroavenasterol 10V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Dehydroavenasterol 20V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Dehydroavenasterol 40V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Dehydroavenasterol 10V, Positive-QTOF	splash10-00lr-0009000000-0f8b3e625297324cedfc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Dehydroavenasterol 20V, Positive-QTOF	splash10-0gbi-3049000000-2747d1c8268b883ffc0f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Dehydroavenasterol 40V, Positive-QTOF	splash10-0a5c-9240000000-e3ed5ab4d8f8f2bdf5b2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Dehydroavenasterol 10V, Negative-QTOF	splash10-0a4i-0000900000-84eae2c8ad8ccafd7741	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Dehydroavenasterol 20V, Negative-QTOF	splash10-0a4i-0000900000-3ef7712cbccd003ba144	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Dehydroavenasterol 40V, Negative-QTOF	splash10-0a4i-1002900000-c36e120707d7a0c2343a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024118

KNApSAcK ID

C00007527

Chemspider ID

Not Available

KEGG Compound ID

C15783

BioCyc ID

CPD-4126

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44263331

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

Not Available

Enzymes

Enzyme Details

1. Lathosterol oxidase

General function:: Involved in iron ion binding
Specific function:: Catalyzes a dehydrogenation to introduce C5-6 double bond into lathosterol.
Gene Name:: SC5DL
Uniprot ID:: O75845
Molecular weight:: 35300.55

Reactions

delta7-Avenasterol → 5-Dehydroavenasterol	details

Enzyme Details

2. 7-dehydrocholesterol reductase

General function:: Involved in 7-dehydrocholesterol reductase activity
Specific function:: Production of cholesterol by reduction of C7-C8 double bond of 7-dehydrocholesterol (7-DHC).
Gene Name:: DHCR7
Uniprot ID:: Q9UBM7
Molecular weight:: 54488.98

Reactions

5-Dehydroavenasterol → Isofucosterol	details

Showing metabocard for 5-Dehydroavenasterol (HMDB0006852)

MOL for HMDB0006852 (5-Dehydroavenasterol)

3D MOL for HMDB0006852 (5-Dehydroavenasterol)

3D SDF for HMDB0006852 (5-Dehydroavenasterol)

3D-SDF for HMDB0006852 (5-Dehydroavenasterol)

PDB for HMDB0006852 (5-Dehydroavenasterol)

3D PDB for HMDB0006852 (5-Dehydroavenasterol)

SMILES for HMDB0006852 (5-Dehydroavenasterol)

INCHI for HMDB0006852 (5-Dehydroavenasterol)

Structure for HMDB0006852 (5-Dehydroavenasterol)

3D Structure for HMDB0006852 (5-Dehydroavenasterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions