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CHEBI:218887 - (22E)-3b-Hydroxy-ergosta-5,22-dien-7-one

ChEBI IDCHEBI:218887
ChEBI Name(22E)-3b-Hydroxy-ergosta-5,22-dien-7-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H44O2
Net Charge0
Average Mass412.658
Monoisotopic Mass412.33413
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h7-8,16-19,21-24,26,29H,9-15H2,1-6H3/b8-7+/t18-,19+,21-,22+,23-,24-,26-,27-,28+/m0/s1
InChIKeyXVPOQMASFXVKPP-ORZGUDIVSA-N
Species of MetaboliteComponentSourceComments
Catathelasma imperiale (ncbitaxon:181976) - DOI (10.1002/cjoc.20030211031)
ChEBI Ontology
Outgoing Relation(s)
(22E)-3b-Hydroxy-ergosta-5,22-dien-7-one (CHEBI:218887) is a ergostanoid (CHEBI:50403)
IUPAC Name 
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
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29216259ChemSpider