CHEBI:144776 - delphinidin 3-O-β-D-glucoside betaine

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name delphinidin 3-O-β-D-glucoside betaine
ChEBI ID CHEBI:144776
ChEBI ASCII Name delphinidin 3-O-beta-D-glucoside betaine
Definition An oxonium betaine obtained by deprotonation of the 5 position of delfinidin 3-O-β-D-glucoside. It is the major microspecies at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C21H20O12
Net Charge 0
Average Mass 464.379
Monoisotopic Mass 464.09548
InChI InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/t15-,17-,18+,19-,21-/m1/s1
InChIKey XENHPQQLDPAYIJ-PEVLUNPASA-N
SMILES C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=4C=C(C(O)=C(C4)O)O)O
ChEBI Ontology
Outgoing delphinidin 3-O-β-D-glucoside betaine (CHEBI:144776) is a anthocyanidin 3-O-β-D-glucoside (CHEBI:16307)
delphinidin 3-O-β-D-glucoside betaine (CHEBI:144776) is a oxonium betaine (CHEBI:51978)
delphinidin 3-O-β-D-glucoside betaine (CHEBI:144776) is conjugate base of delphinidin 3-O-β-D-glucoside (CHEBI:31463)
Incoming delphinidin 3-O-β-D-glucoside (CHEBI:31463) is conjugate acid of delphinidin 3-O-β-D-glucoside betaine (CHEBI:144776)
IUPAC Name
3-(β-D-glucopyranosyloxy)-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-5-olate
Synonym Source
delphinidin 3-O-β-D-glucoside UniProt
Last Modified
07 September 2022