CHEBI:210232 - 5-Chloroisorotiorin

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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 5-Chloroisorotiorin
ChEBI ID CHEBI:210232
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H23ClO5
Net Charge 0
Average Mass 414.880
Monoisotopic Mass 414.12340
InChI InChI=1S/C23H23ClO5/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/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,23+/m0/s1
InChIKey QJSWSNAZIVGTFZ-UNSJDTSZSA-N
SMILES ClC1=C2C(C3=C(C(=O)C)C(O[C@]3(C1=O)C)=O)=COC(=C2)/C=C/C(=C/[C@H](CC)C)/C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing 5-Chloroisorotiorin (CHEBI:210232) is a cyclohexenones (CHEBI:48953)
IUPAC Name
(6aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyluro[2,3-h]isochromene-6,8-dione
Manual Xref Database
8539944 ChemSpider
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