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CHEBI:58546 - cyanidin 3-O-rutinoside betaine

ChEBI IDCHEBI:58546
ChEBI Namecyanidin 3-O-rutinoside betaine
Stars
ASCII Namecyanidin 3-O-rutinoside betaine
DefinitionAn 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.
Last Modified7 May 2015
DownloadsMolfile
FormulaC27H30O15
Net Charge0
Average Mass594.522
Monoisotopic Mass594.15847
SMILESC[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
InChIInChI=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
InChIKeyUSNPULRDBDVJAO-FXCAAIILSA-N
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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
UniProt Name  Source
cyanidin 3-O-rutinosideUniProt