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CHEBI:208390 - Sch 725680

ChEBI IDCHEBI:208390
ChEBI NameSch 725680
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SubmitterMetaboLights
DownloadsMolfile
FormulaC21H22O7
Net Charge0
Average Mass386.400
Monoisotopic Mass386.13655
SMILESC/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1
InChIInChI=1S/C21H22O7/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/h4-9,15,19,22-23,26H,10H2,1-3H3/b5-4+/t15-,19+,21-/m1/s1
InChIKeyHNVJWWBKFFDQAA-DAYKGMGPSA-N
Species of MetaboliteComponentSourceComments
Aspergillusspecies (ncbitaxon:5065) - PubMed (17256471)
ChEBI Ontology
Outgoing Relation(s)
Sch 725680 (CHEBI:208390) is a 4-hydroxybenzoate ester (CHEBI:79323)
IUPAC Name 
[(7S,8S,8aS)-7-hydroxy-7-methyl-6-oxo-3-[(E)-prop-1-enyl]-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate
Manual XrefsDatabases
17219496ChemSpider