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CHEBI:188139 - Malonylmalvin

Default Structure
ChEBI IDCHEBI:188139
ChEBI NameMalonylmalvin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H37O20
Net Charge+1
Average Mass741.628
Monoisotopic Mass741.18727
SMILESCOc1cc(-c2[o+]c3cc(O)cc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)c3cc2O[C@@H]2OC(COC(=O)CC(=O)O)[C@@H](O)C(O)C2O)cc(OC)c1O
InChIInChI=1S/C32H36O20/c1-45-16-3-11(4-17(46-2)23(16)38)30-18(50-32-29(44)27(42)25(40)20(52-32)10-47-22(37)8-21(35)36)7-13-14(48-30)5-12(34)6-15(13)49-31-28(43)26(41)24(39)19(9-33)51-31/h3-7,19-20,24-29,31-33,39-44H,8-10H2,1-2H3,(H2-,34,35,36,38)/p+1/t19?,20?,24-,25-,26+,27?,28?,29?,31-,32-/m1/s1
InChIKeyJVWKTROBNQKVEQ-ABVUYLJUSA-O
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2224)
ChEBI Ontology
Outgoing Relation(s)
Malonylmalvin (CHEBI:188139) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
3-oxo-3-[[(3S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
Manual XrefsDatabases
24842435ChemSpider
LMPK12010388LIPID MAPS