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CHEBI:218896 - 3beta,14beta-dihydroxyergosta-5,8,22-trien-7-one

ChEBI IDCHEBI:218896
ChEBI Name3beta,14beta-dihydroxyergosta-5,8,22-trien-7-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H42O3
Net Charge0
Average Mass426.641
Monoisotopic Mass426.31340
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@]2(O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O
InChIInChI=1S/C28H42O3/c1-17(2)18(3)7-8-19(4)22-11-14-28(31)25-23(10-13-27(22,28)6)26(5)12-9-21(29)15-20(26)16-24(25)30/h7-8,16-19,21-22,29,31H,9-15H2,1-6H3/b8-7+/t18-,19+,21-,22+,26-,27+,28-/m0/s1
InChIKeyNWWFNBWEOSOPAK-LRARISCQSA-N
Species of MetaboliteComponentSourceComments
Pleurotus eryngii (ncbitaxon:5323) - PubMed (28856887)
ChEBI Ontology
Outgoing Relation(s)
3beta,14beta-dihydroxyergosta-5,8,22-trien-7-one (CHEBI:218896) is a ergostanoid (CHEBI:50403)
IUPAC Name 
(3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-7-one
Manual XrefsDatabases
78439468ChemSpider