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CHEBI:60001 - pelargonidin 3-O-rutinoside 5-O-β-D-glucoside betaine

ChEBI IDCHEBI:60001
ChEBI Namepelargonidin 3-O-rutinoside 5-O-β-D-glucoside betaine
Stars
ASCII Namepelargonidin 3-O-rutinoside 5-O-beta-D-glucoside betaine
DefinitionThe conjugate base of pelargonidin 3-O-rutinoside 5-O-β-D-glucoside; major species at pH 7.3.
Last Modified12 August 2010
SubmitterSteve
DownloadsMolfile
FormulaC33H40O19
Net Charge0
Average Mass740.664
Monoisotopic Mass740.21638
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)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/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)/t11-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1
InChIKeyYTMOEUVNNYCFEO-WYHZMSGGSA-N
ChEBI Ontology
Outgoing Relation(s)
pelargonidin 3-O-rutinoside 5-O-β-D-glucoside betaine (CHEBI:60001) is a oxonium betaine (CHEBI:51978)
pelargonidin 3-O-rutinoside 5-O-β-D-glucoside betaine (CHEBI:60001) is conjugate base of pelargonidin 3-O-rutinoside 5-O-β-D-glucoside (CHEBI:31969)
Incoming Relation(s)
pelargonidin 3-O-rutinoside 5-O-β-D-glucoside (CHEBI:31969) is conjugate acid of pelargonidin 3-O-rutinoside 5-O-β-D-glucoside betaine (CHEBI:60001)
IUPAC Name 
3-{[6-O-(α-L-rhamnopyranosyl)-β-D-glucopyranosyl]oxy}-5-(β-D-glucopyranosyloxy)-2-(4-hydroxyphenyl)chromenium-7-olate
Synonym  Source
3-{[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-5-(β-D-glucopyranosyloxy)-2-(4-hydroxyphenyl)chromenium-7-olateChEBI
UniProt Name  Source
pelargonidin 3-O-rutinoside 5-O-β-D-glucosideUniProt