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CHEBI:209094 - Isochromophilone B

ChEBI IDCHEBI:209094
ChEBI NameIsochromophilone B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC24H29ClO5
Net Charge0
Average Mass432.944
Monoisotopic Mass432.17035
SMILESCC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)[C@H](OC)[C@]3(C)OC(=O)[C@H](C(C)=O)[C@H]3C2=CO1
InChIInChI=1S/C24H29ClO5/c1-7-13(2)10-14(3)8-9-16-11-17-18(12-29-16)20-19(15(4)26)23(27)30-24(20,5)22(28-6)21(17)25/h8-13,19-20,22H,7H2,1-6H3/b9-8+,14-10+/t13-,19+,20+,22-,24+/m0/s1
InChIKeyQZLGZCZRBANJNY-ZFRTVLJYSA-N
Species of MetaboliteComponentSourceComments
Diaporthe (ncbitaxon:36922) - PubMed (29517908)
ChEBI Ontology
Outgoing Relation(s)
Isochromophilone B (CHEBI:209094) 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-methoxy-6a-methyl-9,9a-dihydro-6H-uro[2,3-h]isochromen-8-one
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65323282ChemSpider