CHEBI:58546 - cyanidin 3-O-rutinoside betaine

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name cyanidin 3-O-rutinoside betaine
ChEBI ID CHEBI:58546
ChEBI ASCII Name cyanidin 3-O-rutinoside betaine
Definition An oxonium betaine that is the conjugate base of cyanidin 3-O-rutinoside, arising from selective deprotonation of the 5-hydroxy group on the chromene ring; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C27H30O15
Net Charge 0
Average Mass 594.51810
Monoisotopic Mass 594.15847
InChI InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1
InChIKey USNPULRDBDVJAO-FXCAAIILSA-N
SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
ChEBI Ontology
Outgoing cyanidin 3-O-rutinoside betaine (CHEBI:58546) is a oxonium betaine (CHEBI:51978)
cyanidin 3-O-rutinoside betaine (CHEBI:58546) is conjugate base of cyanidin 3-O-rutinoside (CHEBI:28064)
Incoming cyanidin 3-O-rutinoside (CHEBI:28064) is conjugate acid of cyanidin 3-O-rutinoside betaine (CHEBI:58546)
IUPAC Name
3-{[6-O-(α-L-rhamnopyranosyl)-β-D-glucopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-olate
Synonym Source
cyanidin 3-O-rutinoside UniProt
Last Modified
07 May 2015