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CHEBI:185240 - Malvidin 3-rutinoside

Default Structure
ChEBI IDCHEBI:185240
ChEBI NameMalvidin 3-rutinoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H35O16
Net Charge+1
Average Mass639.583
Monoisotopic Mass639.19196
SMILESCOc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2OC(CO[C@@H]3OC(C)[C@H](O)[C@H](O)C3O)[C@@H](O)C(O)C2O)cc(OC)c1O
InChIInChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-19-22(34)24(36)26(38)29(45-19)44-18-8-13-14(31)6-12(30)7-15(13)43-27(18)11-4-16(39-2)21(33)17(5-11)40-3/h4-8,10,19-20,22-26,28-29,32,34-38H,9H2,1-3H3,(H2-,30,31,33)/p+1/t10?,19?,20-,22+,23-,24?,25?,26?,28+,29+/m0/s1
InChIKeyYCDMGCUGMVVWAB-PBTGETTJSA-O
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Malvidin 3-rutinoside (CHEBI:185240) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
(2R,4S,5R)-2-[[(3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Manual XrefsDatabases
24842423ChemSpider
LMPK12010376LIPID MAPS