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CHEBI:185379 - Petunidin 3-(6''-malonylglucoside)

Default Structure
ChEBI IDCHEBI:185379
ChEBI NamePetunidin 3-(6''-malonylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H25O15
Net Charge+1
Average Mass565.460
Monoisotopic Mass565.11880
SMILESCOc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2OC(COC(=O)CC(=O)O)[C@@H](O)C(O)C2O)cc(O)c1O
InChIInChI=1S/C25H24O15/c1-36-15-3-9(2-13(28)20(15)32)24-16(6-11-12(27)4-10(26)5-14(11)38-24)39-25-23(35)22(34)21(33)17(40-25)8-37-19(31)7-18(29)30/h2-6,17,21-23,25,33-35H,7-8H2,1H3,(H4-,26,27,28,29,30,32)/p+1/t17?,21-,22?,23?,25-/m1/s1
InChIKeyIAXXCVQRJLGMLV-FYICTSTQSA-O
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Petunidin 3-(6''-malonylglucoside) (CHEBI:185379) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
3-[[(3S,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Manual XrefsDatabases
24842404ChemSpider
LMPK12010357LIPID MAPS