CHEBI:57830 - cyanidin 3-O-rutinoside 5-O-β-D-glucoside betaine

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name cyanidin 3-O-rutinoside 5-O-β-D-glucoside betaine
ChEBI ID CHEBI:57830
ChEBI ASCII Name cyanidin 3-O-rutinoside 5-O-beta-D-glucoside betaine
Definition Conjugate base of cyanidin 3-O-rutinoside 5-O-β-D-glucoside arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C33H40O20
Net Charge 0
Average Mass 756.65870
Monoisotopic Mass 756.21129
InChI InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37)/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1
InChIKey DFJZNAHUOVEDQB-HWKLKBEVSA-N
SMILES C[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)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
ChEBI Ontology
Outgoing cyanidin 3-O-rutinoside 5-O-β-D-glucoside betaine (CHEBI:57830) is a oxonium betaine (CHEBI:51978)
cyanidin 3-O-rutinoside 5-O-β-D-glucoside betaine (CHEBI:57830) is conjugate base of cyanidin 3-O-rutinoside 5-O-β-D-glucoside (CHEBI:16596)
Incoming cyanidin 3-O-rutinoside 5-O-β-D-glucoside (CHEBI:16596) is conjugate acid of cyanidin 3-O-rutinoside 5-O-β-D-glucoside betaine (CHEBI:57830)
IUPAC Name
3-{[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-5-[(2,4-dideoxy-2,4-dimethyl-β-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)chromenium-7-olate
Synonym Source
cyanidin 3-O-rutinoside 5-O-β-D-glucoside UniProt
Manual Xref Database
CPD-15002 MetaCyc
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Last Modified
24 April 2014