CHEBI:200198 - Isomarinone

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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 Isomarinone
ChEBI ID CHEBI:200198
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H27BrO5
Net Charge 0
Average Mass 487.390
Monoisotopic Mass 486.10419
InChI InChI=1S/C25H27BrO5/c1-12(2)6-5-9-25(4)16-8-7-13(3)10-14(16)19-21(28)15-11-17(27)20(26)22(29)18(15)23(30)24(19)31-25/h6,10-11,14,16,27,29H,5,7-9H2,1-4H3/t14-,16+,25-/m0/s1
InChIKey XCPLWPFXHVVETA-JCIOZEIESA-N
SMILES BrC1=C(O)C=2C(=O)C=3O[C@]([C@@H]4CCC(=C[C@@H]4C3C(C2C=C1O)=O)C)(CCC=C(C)C)C
Metabolite of Species Details
Actinomyces (NCBI:txid1654) See: DOI
ChEBI Ontology
Outgoing Isomarinone (CHEBI:200198) is a organic heterotricyclic compound (CHEBI:26979)
Isomarinone (CHEBI:200198) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(4aR,5S,12bS)-9-bromo-8,10-dihydroxy-2,5-dimethyl-5-(4-methylpent-3-enyl)-3,4,4a,12b-tetrahydronaphtho[3,2-c]isochromene-7,12-dione
Manual Xref Database
8249714 ChemSpider
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