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CHEBI:187828 - Petunidin 3-gentiotrioside

Default Structure
ChEBI IDCHEBI:187828
ChEBI NamePetunidin 3-gentiotrioside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H43O22
Net Charge+1
Average Mass803.696
Monoisotopic Mass803.22405
SMILESCOc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2OC(CO[C@@H]3OC(CO[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)[C@@H](O)[C@H](O)C3O)[C@@H](O)C(O)C2O)cc(O)c1O
InChIInChI=1S/C34H42O22/c1-49-16-3-10(2-14(38)21(16)39)31-17(6-12-13(37)4-11(36)5-15(12)52-31)53-34-30(48)27(45)24(42)20(56-34)9-51-33-29(47)26(44)23(41)19(55-33)8-50-32-28(46)25(43)22(40)18(7-35)54-32/h2-6,18-20,22-30,32-35,40-48H,7-9H2,1H3,(H3-,36,37,38,39)/p+1/t18?,19?,20?,22-,23-,24-,25+,26+,27?,28?,29?,30?,32-,33-,34-/m1/s1
InChIKeyKBVVCTUMEKXAJL-QWZPWYBBSA-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-gentiotrioside (CHEBI:187828) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
(2R,4S,5S)-2-[[(3S,4S,6R)-6-[[(3S,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Manual XrefsDatabases
24842400ChemSpider
LMPK12010353LIPID MAPS