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CHEBI:187306 - Cyanidin 3-(2''-glucuronosylglucoside)

Default Structure
ChEBI IDCHEBI:187306
ChEBI NameCyanidin 3-(2''-glucuronosylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H29O17
Net Charge+1
Average Mass625.512
Monoisotopic Mass625.13993
SMILESO=C(O)C1O[C@@H](OC2C(O)[C@H](O)C(CO)O[C@H]2Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/p+1/t16?,17-,18?,19?,20+,21-,23?,24?,26+,27-/m1/s1
InChIKeyQLKOQFLYESIQLL-KIZJNRNOSA-O
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Cyanidin 3-(2''-glucuronosylglucoside) (CHEBI:187306) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
(3S,5R,6R)-6-[(2S,5S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
24842166ChemSpider
LMPK12010119LIPID MAPS