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CHEBI:203650 - (14beta,22E)-9,14-dihydroxyergosta-4,7,22-triene-3,6-dione

ChEBI IDCHEBI:203650
ChEBI Name(14beta,22E)-9,14-dihydroxyergosta-4,7,22-triene-3,6-dione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40O4
Net Charge0
Average Mass440.624
Monoisotopic Mass440.29266
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@]2(O)C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C
InChIInChI=1S/C28H40O4/c1-17(2)18(3)7-8-19(4)21-10-12-27(31)24-16-23(30)22-15-20(29)9-11-25(22,5)28(24,32)14-13-26(21,27)6/h7-8,15-19,21,31-32H,9-14H2,1-6H3/b8-7+/t18-,19+,21+,25-,26+,27-,28+/m0/s1
InChIKeyPPPHAARYIMWGSU-KNUUDLMWSA-N
Species of MetaboliteComponentSourceComments
Phomopsisspecies (ncbitaxon:1715245) - PubMed (23847072)
ChEBI Ontology
Outgoing Relation(s)
(14beta,22E)-9,14-dihydroxyergosta-4,7,22-triene-3,6-dione (CHEBI:203650) is a ergostanoid (CHEBI:50403)
IUPAC Name 
(9S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,14-dihydroxy-10,13-dimethyl-2,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
Manual XrefsDatabases
78440960ChemSpider