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CHEBI:213531 - Geumsanol B

ChEBI IDCHEBI:213531
ChEBI NameGeumsanol B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC23H28O7
Net Charge0
Average Mass416.470
Monoisotopic Mass416.18350
SMILESCC[C@H](C)[C@@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1
InChIInChI=1S/C23H28O7/c1-6-12(2)20(26)22(4,28)8-7-15-9-14-10-17(25)23(5)19(16(14)11-29-15)18(13(3)24)21(27)30-23/h7-12,18-20,26,28H,6H2,1-5H3/b8-7+/t12-,18-,19-,20+,22+,23-/m0/s1
InChIKeyXFHPBLLIRIOWTL-KYQVDUQNSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (26712614)
ChEBI Ontology
Outgoing Relation(s)
Geumsanol B (CHEBI:213531) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
(6aR,9R,9aR)-9-acetyl-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-6a-methyl-9,9a-dihydrouro[2,3-h]isochromene-6,8-dione
Manual XrefsDatabases
78442232ChemSpider