EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:216958 - Geumsanol D

ChEBI IDCHEBI:216958
ChEBI NameGeumsanol D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H30O7
Net Charge0
Average Mass394.464
Monoisotopic Mass394.19915
SMILESCC[C@H](C)[C@@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1
InChIInChI=1S/C21H30O7/c1-6-12(2)18(24)20(4,25)8-7-15-9-14-10-17(23)21(5,26)19(28-13(3)22)16(14)11-27-15/h7-10,12,16,18-19,24-26H,6,11H2,1-5H3/b8-7+/t12-,16-,18+,19+,20+,21-/m0/s1
InChIKeyBTVUENFCNHCCNW-QPOFEPKDSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (26712614)
ChEBI Ontology
Outgoing Relation(s)
Geumsanol D (CHEBI:216958) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
[(7R,8R,8aR)-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
Manual XrefsDatabases
78442229ChemSpider