CHEBI:169648 - Cyanidin 3-(6''-p-coumarylglucoside)-5-4''',6'''-dimalonylglucoside)

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ChEBI Name Cyanidin 3-(6''-p-coumarylglucoside)-5-4''',6'''-dimalonylglucoside)
ChEBI ID CHEBI:169648
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C42H41O24
Net Charge +1
Average Mass 929.765
Monoisotopic Mass 929.19823
InChI InChI=1S/C42H40O24/c43-19-5-1-17(2-6-19)3-8-31(51)59-15-27-34(54)35(55)37(57)41(64-27)63-26-12-21-24(61-39(26)18-4-7-22(45)23(46)9-18)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p+1/t27?,28?,34-,35?,36-,37?,38?,40-,41-,42-/m1/s1
InChIKey JJJMVXFRCMSVEA-MGJFSSHNSA-O
SMILES O1C([C@@H](OC(=O)CC(O)=O)[C@H](O)C(O)[C@@H]1OC=2C3=CC(O[C@@H]4OC([C@@H](O)C(O)C4O)COC(=O)/C=C/C5=CC=C(O)C=C5)=C([O+]=C3C=C(O)C2)C6=CC(O)=C(O)C=C6)COC(=O)CC(O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing Cyanidin 3-(6''-p-coumarylglucoside)-5-4''',6'''-dimalonylglucoside) (CHEBI:169648) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name
3-[[(3S,4R,6S)-3-(2-carboxyacetyl)oxy-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
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