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CHEBI:31968 - pelargonidin 3-O-rutinoside

Default Structure
ChEBI IDCHEBI:31968
ChEBI Namepelargonidin 3-O-rutinoside
Stars
ASCII Namepelargonidin 3-O-rutinoside
DefinitionAn anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-α-L-mannosyl-(1→6)-β-D-glucosyl] residue attached at the 3-hydroxy position.
Last Modified28 July 2014
DownloadsMolfile
FormulaC27H31O14
Net Charge+1
Average Mass579.531
Monoisotopic Mass579.17083
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/p+1/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1
InChIKeyIFYOHQQBIKDHFT-ASZXTAQUSA-O
ChEBI Ontology
Outgoing Relation(s)
pelargonidin 3-O-rutinoside (CHEBI:31968) is a anthocyanin cation (CHEBI:35218)
pelargonidin 3-O-rutinoside (CHEBI:31968) is a disaccharide derivative (CHEBI:63353)
pelargonidin 3-O-rutinoside (CHEBI:31968) is a rutinoside (CHEBI:26587)
pelargonidin 3-O-rutinoside (CHEBI:31968) is conjugate acid of pelargonidin 3-O-rutinoside betaine (CHEBI:60048)
Incoming Relation(s)
pelargonidin 3-O-rutinoside betaine (CHEBI:60048) is conjugate base of pelargonidin 3-O-rutinoside (CHEBI:31968)
IUPAC Name 
5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside
Synonym  Source
Pelargonidin 3-O-rutinosideKEGG COMPOUND
Manual XrefsDatabases
C00006639KNApSAcK
C12644KEGG COMPOUND