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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name (14beta,22E)-9,14-dihydroxyergosta-4,7,22-triene-3,6-dione
ChEBI ID CHEBI:203650
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H40O4
Net Charge 0
Average Mass 440.624
Monoisotopic Mass 440.29266
InChI InChI=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
InChIKey PPPHAARYIMWGSU-KNUUDLMWSA-N
SMILES O=C1C2=CC(=O)CC[C@@]2([C@@]3(O)CC[C@]4([C@](C3=C1)(O)CC[C@@H]4[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C
Metabolite of Species Details
Phomopsisspecies (NCBI:txid1715245) See: PubMed
ChEBI Ontology
Outgoing (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 Xref Database
78440960 ChemSpider
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