CHEBI:71511 - cyanin betaine

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ChEBI Name cyanin betaine ChEBI ID CHEBI:71511 Definition An oxonium betaine that is the conjugate base of cyanin, arising from regioselective deprotonation of the 7-hydroxy group. Major structure at pH 7.3 Stars This entity has been manually annotated by the ChEBI Team. Submitter KAX Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C27H30O16 Net Charge 0 Average Mass 610.51750 Monoisotopic Mass 610.15338 InChI InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/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 RDFLLVCQYHQOBU-ZOTFFYTFSA-N SMILES OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O ChEBI Ontology Outgoing cyanin betaine (CHEBI:71511) has functional parent cyanidin cation (CHEBI:27843) cyanin betaine (CHEBI:71511) is a oxonium betaine (CHEBI:51978) cyanin betaine (CHEBI:71511) is conjugate base of cyanin (CHEBI:3978) Incoming cyanin (CHEBI:3978) is conjugate acid of cyanin betaine (CHEBI:71511) IUPAC Name 2-(3,4-dihydroxyphenyl)-3,5-bis(β-D-glucopyranosyloxy)chromenium-7-olate Synonyms Sources cyanidin 3,5-di-O-β-D-glucoside UniProt cyanidin 3,5-di-O-β-D-glucoside betaine ChEBI Manual Xref Database CPD-7138 MetaCyc View more database links Citation Type Source 20971893 PubMed citation SUBMITTER Last Modified 14 January 2013