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CHEBI:209088 - Isochromophilone A

ChEBI IDCHEBI:209088
ChEBI NameIsochromophilone A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H27ClO5
Net Charge0
Average Mass418.917
Monoisotopic Mass418.15470
SMILESCC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)[C@H](O)[C@]3(C)OC(=O)[C@H](C(C)=O)[C@H]3C2=CO1
InChIInChI=1S/C23H27ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-28-15)19-18(14(4)25)22(27)29-23(19,5)21(26)20(16)24/h7-12,18-19,21,26H,6H2,1-5H3/b8-7+,13-9+/t12-,18+,19+,21-,23+/m0/s1
InChIKeyKLSDJLUKJAUCQO-RTGWHNKHSA-N
Species of MetaboliteComponentSourceComments
Diaporthe (ncbitaxon:36922) - PubMed (29517908)
ChEBI Ontology
Outgoing Relation(s)
Isochromophilone A (CHEBI:209088) is a pyrans (CHEBI:26407)
IUPAC Name 
(6R,6aR,9S,9aS)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6-hydroxy-6a-methyl-9,9a-dihydro-6H-uro[2,3-h]isochromen-8-one
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65323281ChemSpider