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CHEBI:220723 - Cohaerin I

ChEBI IDCHEBI:220723
ChEBI NameCohaerin I
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SubmitterMetaboLights
DownloadsMolfile
FormulaC27H38O6
Net Charge0
Average Mass458.595
Monoisotopic Mass458.26684
SMILESCCCCCC[C@H](C)C(=O)C[C@H]1C2=COC([C@@H]3C(=O)C[C@@H](O)C[C@H]3C)=CC2=CC(=O)[C@]1(C)O
InChIInChI=1S/C27H38O6/c1-5-6-7-8-9-16(2)22(29)14-21-20-15-33-24(11-18(20)12-25(31)27(21,4)32)26-17(3)10-19(28)13-23(26)30/h11-12,15-17,19,21,26,28,32H,5-10,13-14H2,1-4H3/t16-,17+,19-,21-,26-,27+/m0/s1
InChIKeyMVJYILMBJZNEOY-VJLCGJCQSA-N
Species of MetaboliteComponentSourceComments
Annulohypoxylon cohaerens (ncbitaxon:326618) - PubMed (23969107)
ChEBI Ontology
Outgoing Relation(s)
Cohaerin I (CHEBI:220723) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
(7R,8S)-7-hydroxy-3-[(1R,2R,4S)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methyl-8-[(3S)-3-methyl-2-oxononyl]-8H-isochromen-6-one
Manual XrefsDatabases
78443404ChemSpider