CHEBI:172823 - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Cyanidin 3-(6-caffeoylglucoside) 5-glucoside
ChEBI ID CHEBI:172823
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H37O19
Net Charge +1
Average Mass 773.672
Monoisotopic Mass 773.19236
InChI InChI=1S/C36H36O19/c37-12-25-28(44)30(46)32(48)35(54-25)52-23-10-16(38)9-22-17(23)11-24(34(51-22)15-3-5-19(40)21(42)8-15)53-36-33(49)31(47)29(45)26(55-36)13-50-27(43)6-2-14-1-4-18(39)20(41)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1
InChIKey VPWIBNQGHJUEJI-UHFFFAOYSA-O
SMILES O1C(C(O)C(O)C(O)C1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing Cyanidin 3-(6-caffeoylglucoside) 5-glucoside (CHEBI:172823) is a flavonoid (CHEBI:47916)
Cyanidin 3-(6-caffeoylglucoside) 5-glucoside (CHEBI:172823) is a glycoside (CHEBI:24400)
IUPAC Name
[6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual Xref Database
HMDB0037983 HMDB
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