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CHEBI:60048 - pelargonidin 3-O-rutinoside betaine

Default Structure
ChEBI IDCHEBI:60048
ChEBI Namepelargonidin 3-O-rutinoside betaine
Stars
ASCII Namepelargonidin 3-O-rutinoside betaine
DefinitionThe conjugate base of pelargonidin 3-O-rutinoside; major species at pH 7.3.
Last Modified13 August 2010
SubmitterSteve
DownloadsMolfile
FormulaC27H30O14
Net Charge0
Average Mass578.523
Monoisotopic Mass578.16356
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)/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1
InChIKeyIFYOHQQBIKDHFT-ASZXTAQUSA-N
ChEBI Ontology
Outgoing Relation(s)
pelargonidin 3-O-rutinoside betaine (CHEBI:60048) is a oxonium betaine (CHEBI:51978)
pelargonidin 3-O-rutinoside betaine (CHEBI:60048) is conjugate base of pelargonidin 3-O-rutinoside (CHEBI:31968)
Incoming Relation(s)
pelargonidin 3-O-rutinoside (CHEBI:31968) is conjugate acid of pelargonidin 3-O-rutinoside betaine (CHEBI:60048)
IUPAC Name 
3-{[6-O-(α-L-rhamnopyranosyl)-β-D-glucopyranosyl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-olate
Synonym  Source
3-{[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-olateChEBI
UniProt Name  Source
pelargonidin 3-O-rutinosideUniProt