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CHEBI:58407 - isoscoparin-7-olate

ChEBI IDCHEBI:58407
ChEBI Nameisoscoparin-7-olate
Stars
DefinitionThe 7-oxoanion of isoscoparin.
Last Modified13 November 2017
DownloadsMolfile
FormulaC22H21O11
Net Charge-1
Average Mass461.399
Monoisotopic Mass461.10894
SMILESCOc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([O-])cc3o2)ccc1O
InChIInChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/p-1/t15-,18-,20+,21-,22+/m1/s1
InChIKeyKOMUHHCFAXYRPO-DGHBBABESA-M
ChEBI Ontology
Outgoing Relation(s)
isoscoparin-7-olate (CHEBI:58407) is a flavonoid oxoanion (CHEBI:60038)
isoscoparin-7-olate (CHEBI:58407) is conjugate base of isoscoparin (CHEBI:18200)
Incoming Relation(s)
isoscoparin (CHEBI:18200) is conjugate acid of isoscoparin-7-olate (CHEBI:58407)
IUPAC Name 
(1S)-1,5-anhydro-1-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol
UniProt Name  Source
isoscoparinUniProt
Manual XrefsDatabases
ISOSCOPARINMetaCyc