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CHEBI:169450 - (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one

ChEBI IDCHEBI:169450
ChEBI Name(3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H42O4
Net Charge0
Average Mass442.640
Monoisotopic Mass442.30831
SMILESCC(C)C(C)/C=C/C(C)C1CCC2C3=CC(=O)C45CC(O)CCC4(C)C3(CCC21C)OO5
InChIInChI=1S/C28H42O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,29H,9-14,16H2,1-6H3/b8-7+
InChIKeyVXKGRYVCJKAYFC-BQYQJAHWSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
(3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one (CHEBI:169450) is a ergostanoid (CHEBI:50403)
IUPAC Name 
8-[(E)-5,6-dimethylhept-3-en-2-yl]-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-en-2-one
Manual XrefsDatabases
74886384ChemSpider
HMDB0032666HMDB