CHEBI:205435 - Isochromophilone IIa

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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 IIa
ChEBI ID CHEBI:205435
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H27ClO4
Net Charge 0
Average Mass 390.900
Monoisotopic Mass 390.15979
InChI InChI=1S/C22H27ClO4/c1-6-13(2)9-14(3)7-8-16-11-17-18(12-27-16)19(10-15(4)24)22(5,26)21(25)20(17)23/h7-9,11-13,19,26H,6,10H2,1-5H3/b8-7+,14-9+/t13-,19+,22+/m0/s1
InChIKey QEPMTPAOVMUVBT-VOQBEJNXSA-N
SMILES ClC1=C2C(=COC(=C2)/C=C/C(=C/[C@H](CC)C)/C)[C@@H](CC(=O)C)[C@](C1=O)(O)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Isochromophilone IIa (CHEBI:205435) is a cyclohexenones (CHEBI:48953)
IUPAC Name
(7R,8R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-8H-isochromen-6-one
Manual Xref Database
4942926 ChemSpider
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