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CHEBI:185977 - Epicatechin 3-O-(3-trans-cinnamoyl-beta-D-allopyranoside)

ChEBI IDCHEBI:185977
ChEBI NameEpicatechin 3-O-(3-trans-cinnamoyl-beta-D-allopyranoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H30O12
Net Charge0
Average Mass582.558
Monoisotopic Mass582.17373
SMILESO=C(/C=C/c1ccccc1)OC1C(O)[C@H](O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)O[C@H](CO)[C@H]1O
InChIInChI=1S/C30H30O12/c31-14-24-26(37)29(42-25(36)9-6-15-4-2-1-3-5-15)27(38)30(41-24)40-23-13-18-20(34)11-17(32)12-22(18)39-28(23)16-7-8-19(33)21(35)10-16/h1-12,23-24,26-35,37-38H,13-14H2/b9-6+/t23-,24-,26-,27?,28-,29?,30-/m1/s1
InChIKeyORJHJEKVEWBZOB-AKUREWPJSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Epicatechin 3-O-(3-trans-cinnamoyl-beta-D-allopyranoside) (CHEBI:185977) is a flavonoids (CHEBI:72544)
Epicatechin 3-O-(3-trans-cinnamoyl-beta-D-allopyranoside) (CHEBI:185977) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2R,5R,6R)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-phenylprop-2-enoate
Manual XrefsDatabases
24842526ChemSpider
LMPK12020049LIPID MAPS