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CHEBI:217002 - Isocyathisterol

ChEBI IDCHEBI:217002
ChEBI NameIsocyathisterol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H42O2
Net Charge0
Average Mass410.642
Monoisotopic Mass410.31848
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@]3(O)C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H42O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-27(23,6)15-13-25-26(5)14-12-22(29)17-21(26)11-16-28(24,25)30/h7-8,11,16-20,23-25,30H,9-10,12-15H2,1-6H3/b8-7+/t19-,20+,23+,24+,25+,26-,27+,28+/m0/s1
InChIKeyUVNYUMXKLUCIGN-CMLOMSQHSA-N
Species of MetaboliteComponentSourceComments
Aspergillus ustus (ncbitaxon:40382) - PubMed (24896666)
ChEBI Ontology
Outgoing Relation(s)
Isocyathisterol (CHEBI:217002) is a ergostanoid (CHEBI:50403)
IUPAC Name 
(8R,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
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34981415ChemSpider