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CHEBI:209110 - Isochromophilone E

ChEBI IDCHEBI:209110
ChEBI NameIsochromophilone E
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SubmitterMetaboLights
DownloadsMolfile
FormulaC25H29ClO6
Net Charge0
Average Mass460.954
Monoisotopic Mass460.16527
SMILESCC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(C(C)(OC)OC)=C3C2=CO1
InChIInChI=1S/C25H29ClO6/c1-8-14(2)11-15(3)9-10-16-12-17-18(13-31-16)19-20(25(5,29-6)30-7)23(28)32-24(19,4)22(27)21(17)26/h9-14H,8H2,1-7H3/b10-9+,15-11+/t14-,24+/m0/s1
InChIKeyNGISZQIZBLQNOR-ULQCWZBCSA-N
Species of MetaboliteComponentSourceComments
Diaporthe (ncbitaxon:36922) - PubMed (29517908)
ChEBI Ontology
Outgoing Relation(s)
Isochromophilone E (CHEBI:209110) is a ketal (CHEBI:59777)
IUPAC Name 
(6aR)-5-chloro-9-(1,1-dimethoxyethyl)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyluro[2,3-h]isochromene-6,8-dione
Manual XrefsDatabases
65323285ChemSpider