EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:186550 - Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside)

Default Structure
ChEBI IDCHEBI:186550
ChEBI NamePelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H45O22
Net Charge+1
Average Mass877.778
Monoisotopic Mass877.23970
SMILESO=C(OCC1O[C@@H](Oc2cc(O)c3cc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)c(-c4ccc(O)cc4)[o+]c3c2)C(O)[C@@H](O)[C@@H]1O)c1ccc(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc1
InChIInChI=1S/C40H44O22/c41-12-24-27(45)30(48)33(51)38(60-24)56-18-7-3-16(4-8-18)37(54)55-14-26-29(47)32(50)34(52)39(62-26)57-19-9-21(44)20-11-23(59-40-35(53)31(49)28(46)25(13-42)61-40)36(58-22(20)10-19)15-1-5-17(43)6-2-15/h1-11,24-35,38-42,45-53H,12-14H2,(H-,43,44)/p+1/t24?,25?,26?,27-,28-,29-,30+,31+,32+,33?,34?,35?,38-,39-,40-/m1/s1
InChIKeyLQFOAAUHSVQTNW-SCFAKRFQSA-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-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside) (CHEBI:186550) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
[(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-7-yl]oxyoxan-2-yl]methyl 4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
Manual XrefsDatabases
24842132ChemSpider
LMPK12010085LIPID MAPS