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CHEBI:187288 - Isophylloflavanine

ChEBI IDCHEBI:187288
ChEBI NameIsophylloflavanine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H32O13
Net Charge0
Average Mass660.628
Monoisotopic Mass660.18429
SMILESO=C1C[C@@H](c2ccc(O)c(O)c2)c2c(O)cc3c(c2O1)C[C@H](OC(=O)C[C@@H](O)CCc1ccc(O)c(O)c1)[C@@H](c1ccc(O)c(O)c1)O3
InChIInChI=1S/C35H32O13/c36-19(5-1-16-2-6-22(37)25(40)9-16)12-31(44)46-30-13-21-29(47-34(30)18-4-8-24(39)27(42)11-18)15-28(43)33-20(14-32(45)48-35(21)33)17-3-7-23(38)26(41)10-17/h2-4,6-11,15,19-20,30,34,36-43H,1,5,12-14H2/t19-,20-,30-,34+/m0/s1
InChIKeyKANDXLFAMPKTSR-WAVQYHQUSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Isophylloflavanine (CHEBI:187288) is a catechin (CHEBI:23053)
IUPAC Name 
[(4S,8R,9S)-4,8-bis(3,4-dihydroxyphenyl)-5-hydroxy-2-oxo-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-9-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate
Manual XrefsDatabases
LMPK12020080LIPID MAPS
24842551ChemSpider