EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:185798 - Malvidin 3-p-coumarylrutinoside

Default Structure
ChEBI IDCHEBI:185798
ChEBI NameMalvidin 3-p-coumarylrutinoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H41O18
Net Charge+1
Average Mass785.728
Monoisotopic Mass785.22874
SMILESCOc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2OC(CO[C@@H]3OC(C)[C@H](OC(=O)/C=C/c4ccc(O)cc4)[C@H](O)C3O)[C@@H](O)C(O)C2O)cc(OC)c1O
InChIInChI=1S/C38H40O18/c1-16-35(56-28(42)9-6-17-4-7-19(39)8-5-17)32(46)34(48)37(52-16)51-15-27-30(44)31(45)33(47)38(55-27)54-26-14-21-22(41)12-20(40)13-23(21)53-36(26)18-10-24(49-2)29(43)25(11-18)50-3/h4-14,16,27,30-35,37-38,44-48H,15H2,1-3H3,(H3-,39,40,41,42,43)/p+1/t16?,27?,30-,31?,32-,33?,34?,35+,37-,38-/m1/s1
InChIKeyFAUFNPIYYOOODX-OPFBORMCSA-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-p-coumarylrutinoside (CHEBI:185798) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
[(3R,4R,6R)-6-[[(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] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
24842432ChemSpider
LMPK12010385LIPID MAPS