CHEBI:209100 - Isochromophilone C

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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 Isochromophilone C
ChEBI ID CHEBI:209100
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H31ClO5
Net Charge 0
Average Mass 446.970
Monoisotopic Mass 446.18600
InChI InChI=1S/C25H31ClO5/c1-8-14(2)11-15(3)9-10-17-12-18-19(13-30-17)21-20(16(4)27)25(6,29-7)31-24(21,5)23(28)22(18)26/h9-14,20-21H,8H2,1-7H3/b10-9+,15-11+/t14-,20+,21+,24+,25-/m0/s1
InChIKey HVVWQGQUCAAUGE-DTMBAQBYSA-N
SMILES ClC1=C2C(=COC(=C2)/C=C/C(=C/[C@H](CC)C)/C)[C@@H]3[C@@H](C(=O)C)[C@](O[C@]3(C1=O)C)(OC)C
Metabolite of Species Details
Diaporthe (NCBI:txid36922) See: PubMed
ChEBI Ontology
Outgoing Isochromophilone C (CHEBI:209100) is a ketal (CHEBI:59777)
IUPAC Name
(6aR,8S,9S,9aS)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-6a,8-dimethyl-9,9a-dihydrouro[2,3-h]isochromen-6-one
Manual Xref Database
78439052 ChemSpider
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