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CHEBI:168577 - (2S)-5,7,3',4'-Tetrahydroxyflavanone 3'-(6-p-coumaroylglucoside)

ChEBI IDCHEBI:168577
ChEBI Name(2S)-5,7,3',4'-Tetrahydroxyflavanone 3'-(6-p-coumaroylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H28O13
Net Charge0
Average Mass596.541
Monoisotopic Mass596.15299
SMILESO=C(/C=C/c1ccc(O)cc1)OCC1O[C@@H](Oc2cc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)ccc2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H28O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-27(37)28(38)29(39)30(43-24)42-22-9-15(4-7-18(22)33)21-12-20(35)26-19(34)10-17(32)11-23(26)41-21/h1-11,21,24,27-34,37-39H,12-13H2/b8-3+/t21-,24?,27+,28-,29?,30+/m0/s1
InChIKeyBPWQQRVJKWQVQP-WXWPVEPQSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
(2S)-5,7,3',4'-Tetrahydroxyflavanone 3'-(6-p-coumaroylglucoside) (CHEBI:168577) is a flavonoid (CHEBI:47916)
(2S)-5,7,3',4'-Tetrahydroxyflavanone 3'-(6-p-coumaroylglucoside) (CHEBI:168577) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3S,4S,6S)-6-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
24846451ChemSpider
LMPK12140376LIPID MAPS