cyanidin 3,7-di-O-beta-D-glucoside betaine (CHEBI:71513)

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CHEBI:71513 - cyanidin 3,7-di-O-β-D-glucoside betaine

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ChEBI ID	CHEBI:71513
ChEBI Name	cyanidin 3,7-di-O-β-D-glucoside betaine
Stars
ASCII Name	cyanidin 3,7-di-O-beta-D-glucoside betaine
Definition	An oxonium betaine that is the conjugate base of cyanidin 3,7-di-O-β-D-glucoside, arising from regioselective deprotonation of the 5-hydroxy group. Major structure at pH 7.3
Last Modified	14 January 2013
Submitter	KAX
Downloads	Molfile

Formula	C27H30O16
Net Charge	0
Average Mass	610.521
Monoisotopic Mass	610.15338
SMILES	[O-]c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2[o+]c(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12
InChI	InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-16(41-27-24(38)22(36)20(34)18(8-29)43-27)25(40-15(11)5-10)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
InChIKey	ULXBEUBSYSSVTP-ZOTFFYTFSA-N

ChEBI Ontology

Outgoing Relation(s)
	cyanidin 3,7-di-O-β-D-glucoside betaine (CHEBI:71513) has functional parent cyanidin cation (CHEBI:27843)
	cyanidin 3,7-di-O-β-D-glucoside betaine (CHEBI:71513) is a oxonium betaine (CHEBI:51978)
	cyanidin 3,7-di-O-β-D-glucoside betaine (CHEBI:71513) is conjugate base of cyanidin 3,7-di-O-β-D-glucoside (CHEBI:71584)
Incoming Relation(s)
	cyanidin 3,7-di-O-β-D-glucoside (CHEBI:71584) is conjugate acid of cyanidin 3,7-di-O-β-D-glucoside betaine (CHEBI:71513)

IUPAC Name
2-(3,4-dihydroxyphenyl)-3,7-bis(β-D-glucopyranosyloxy)chromenium-5-olate

UniProt Name	Source
cyanidin 3,7-di-O-β-D-glucoside	UniProt

Manual Xrefs	Databases
CPD-15005	MetaCyc