EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:29807 - glycyrrhizinate(3−)

ChEBI IDCHEBI:29807
ChEBI Nameglycyrrhizinate(3−)
Stars
ASCII Nameglycyrrhizinate(3-)
DefinitionA tricarboxylic acid trianion that is the conjugate base of glycyrrhizinic acid.
Secondary ChEBI IDsCHEBI:14367, CHEBI:24419
Last Modified8 January 2016
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC42H59O16
Net Charge-3
Average Mass819.918
Monoisotopic Mass819.38196
SMILES[H][C@]12C(=O)C=C3[C@]4([H])C[C@@](C)(C(=O)[O-])CC[C@]4(C)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O[C@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)CC[C@]21C
InChIInChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/p-3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
InChIKeyLPLVUJXQOOQHMX-QWBHMCJMSA-K
ChEBI Ontology
Outgoing Relation(s)
glycyrrhizinate(3−) (CHEBI:29807) is a tricarboxylic acid trianion (CHEBI:27092)
glycyrrhizinate(3−) (CHEBI:29807) is conjugate base of glycyrrhizinic acid (CHEBI:15939)
Incoming Relation(s)
glycyrrhizinic acid (CHEBI:15939) is conjugate acid of glycyrrhizinate(3−) (CHEBI:29807)
Synonyms  Source
glycyrrhizinChEBI
GlycyrrhizinateKEGG COMPOUND
GlycyrrhizinKEGG COMPOUND
(3beta,20beta)-20-Carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucuronosyl-beta-D-glucosiduronic acidKEGG COMPOUND
Glycyrrhizic acidKEGG COMPOUND
UniProt Name  Source
glycyrrhizinUniProt
Manual XrefsDatabases
C02284KEGG COMPOUND
C02284KEGG COMPOUND
GLYCYRRHIZINATEMetaCyc
C00003522KNApSAcK
D00157KEGG DRUG