CHEBI:77838 - delphinidin 3-O-β-D-glucoside-5-O-β-D-glucoside betaine

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name delphinidin 3-O-β-D-glucoside-5-O-β-D-glucoside betaine
ChEBI ID CHEBI:77838
ChEBI ASCII Name delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine
Definition An oxonium betaine obtained by deprotonation of the 7-hydroxy group of delphinidin 3-O-β-D-glucoside-5-O-β-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Anne Morgat
Supplier Information
Download Molfile XML SDF
Formula C27H30O17
Net Charge 0
Average Mass 626.51690
Monoisotopic Mass 626.14830
InChI InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
InChIKey XCTGXGVGJYACEI-LCENJUANSA-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-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
ChEBI Ontology
Outgoing delphinidin 3-O-β-D-glucoside-5-O-β-D-glucoside betaine (CHEBI:77838) is a oxonium betaine (CHEBI:51978)
delphinidin 3-O-β-D-glucoside-5-O-β-D-glucoside betaine (CHEBI:77838) is conjugate base of delphinidin 3-O-β-D-glucoside-5-O-β-D-glucoside (CHEBI:55455)
Incoming delphinidin 3-O-β-D-glucoside-5-O-β-D-glucoside (CHEBI:55455) is conjugate acid of delphinidin 3-O-β-D-glucoside-5-O-β-D-glucoside betaine (CHEBI:77838)
IUPAC Name
3,5-bis(β-D-glucopyranosyloxy)-2-(3,4,5-trihydroxyphenyl)chromenium-7-olate
Synonym Source
delphinidin 3,5-bis-O-β-D-glucoside UniProt
Last Modified
21 June 2014
Submitter Remark
2014-03-20 15:22:47.0 Anne Morgat Conjugate of CHEBI:55455