CHEBI:169728 - Malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranoside

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ChEBI Name Malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranoside
ChEBI ID CHEBI:169728
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H37O19
Net Charge +1
Average Mass 725.628
Monoisotopic Mass 725.19236
InChI InChI=1S/C32H36O19/c1-11-29(51-22(37)9-21(35)36)26(41)28(43)31(47-11)46-10-20-24(39)25(40)27(42)32(50-20)49-19-8-14-15(34)6-13(33)7-16(14)48-30(19)12-4-17(44-2)23(38)18(5-12)45-3/h4-8,11,20,24-29,31-32,39-43H,9-10H2,1-3H3,(H3-,33,34,35,36,38)/p+1/t11?,20-,24-,25?,26?,27?,28+,29+,31-,32-/m1/s1
InChIKey SWOZHJRGJSGUJO-POTMHTLUSA-O
SMILES O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO[C@@H]5OC([C@H](OC(=O)CC(O)=O)C(O)[C@@H]5O)C
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 Malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranoside (CHEBI:169728) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name
3-[(3R,5S,6R)-6-[[(2R,3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid
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