EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:202710 - [(7S,8S)-7-hydroxy-7-methyl-6-oxo-3-[(E)-prop-1-enyl]-8H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate

ChEBI IDCHEBI:202710
ChEBI Name[(7S,8S)-7-hydroxy-7-methyl-6-oxo-3-[(E)-prop-1-enyl]-8H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H20O7
Net Charge0
Average Mass384.384
Monoisotopic Mass384.12090
SMILESC/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)C2=CO1
InChIInChI=1S/C21H20O7/c1-4-5-14-7-12-8-17(24)21(3,26)19(15(12)10-27-14)28-20(25)18-11(2)6-13(22)9-16(18)23/h4-10,19,22-23,26H,1-3H3/b5-4+/t19-,21+/m0/s1
InChIKeySYFXCPIQIAFGIJ-PXODQFSGSA-N
Species of MetaboliteComponentSourceComments
Aspergillusspecies (ncbitaxon:5065) - PubMed (19557029)
ChEBI Ontology
Outgoing Relation(s)
[(7S,8S)-7-hydroxy-7-methyl-6-oxo-3-[(E)-prop-1-enyl]-8H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate (CHEBI:202710) is a 4-hydroxybenzoate ester (CHEBI:79323)
IUPAC Name 
[(7S,8S)-7-hydroxy-7-methyl-6-oxo-3-[(E)-prop-1-enyl]-8H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate
Manual XrefsDatabases
28286585ChemSpider