CHEBI:31968 - pelargonidin 3-O-rutinoside

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name pelargonidin 3-O-rutinoside
ChEBI ID CHEBI:31968
ChEBI ASCII Name pelargonidin 3-O-rutinoside
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C27H31O14
Net Charge +1
Average Mass 579.52660
Monoisotopic Mass 579.17083
InChI InChI=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
InChIKey IFYOHQQBIKDHFT-ASZXTAQUSA-O
SMILES C[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
ChEBI Ontology
Outgoing 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 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-rutinoside KEGG COMPOUND
Manual Xrefs Databases
C00006639 KNApSAcK
C12644 KEGG COMPOUND
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Last Modified
28 July 2014