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CHEBI:186446 - Pelargonidin 3-robinobioside-5-glucoside

Default Structure
ChEBI IDCHEBI:186446
ChEBI NamePelargonidin 3-robinobioside-5-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H41O19
Net Charge+1
Average Mass741.672
Monoisotopic Mass741.22366
SMILESCC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)cc(O)cc4[o+]c3-c3ccc(O)cc3)C(O)C(O)[C@H]2O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)/p+1/t11?,19?,20?,21-,22+,23-,24-,25-,26?,27?,28?,29?,31+,32+,33+/m0/s1
InChIKeyYTMOEUVNNYCFEO-NUSMRHBRSA-O
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Pelargonidin 3-robinobioside-5-glucoside (CHEBI:186446) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
(3R,4S,6R)-2-methyl-6-[[(3R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
Manual XrefsDatabases
24842058ChemSpider
LMPK12010011LIPID MAPS