CHEBI:172829 - Malvidin 3-(6-coumaroylglucoside) 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 Malvidin 3-(6-coumaroylglucoside) 5-glucoside
ChEBI ID CHEBI:172829
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C38H41O19
Net Charge +1
Average Mass 801.726
Monoisotopic Mass 801.22366
InChI InChI=1S/C38H40O19/c1-50-23-9-17(10-24(51-2)29(23)43)36-25(13-20-21(53-36)11-19(41)12-22(20)54-37-34(48)32(46)30(44)26(14-39)56-37)55-38-35(49)33(47)31(45)27(57-38)15-52-28(42)8-5-16-3-6-18(40)7-4-16/h3-13,26-27,30-35,37-39,44-49H,14-15H2,1-2H3,(H2-,40,41,42,43)/p+1
InChIKey KGEHZUCHEKVXEU-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(OC)=C(O)C(OC)=C5)COC(=O)/C=C/C6=CC=C(O)C=C6
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing Malvidin 3-(6-coumaroylglucoside) 5-glucoside (CHEBI:172829) is a flavonoid (CHEBI:47916)
Malvidin 3-(6-coumaroylglucoside) 5-glucoside (CHEBI:172829) is a glycoside (CHEBI:24400)
IUPAC Name
[3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual Xref Database
HMDB0038011 HMDB
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