EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:187017 - Catechin 3'-O-beta-D-glucopyranoside

ChEBI IDCHEBI:187017
ChEBI NameCatechin 3'-O-beta-D-glucopyranoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H24O11
Net Charge0
Average Mass452.412
Monoisotopic Mass452.13186
SMILESOCC1O[C@@H](Oc2cc([C@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)ccc2O)C(O)C(O)[C@@H]1O
InChIInChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-3-8(1-2-11(15)24)20-13(26)6-10-12(25)4-9(23)5-14(10)30-20/h1-5,13,16-29H,6-7H2/t13-,16?,17+,18?,19?,20+,21+/m0/s1
InChIKeyZZTOVZGFHZQEAT-NNPRWLJOSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Catechin 3'-O-beta-D-glucopyranoside (CHEBI:187017) is a flavonoids (CHEBI:72544)
Catechin 3'-O-beta-D-glucopyranoside (CHEBI:187017) is a glycoside (CHEBI:24400)
IUPAC Name 
(2R,3S)-2-[4-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
Manual XrefsDatabases
LMPK12020063LIPID MAPS
24842539ChemSpider