EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:167137 - quillaic acid 28-β-D-glucoside

ChEBI IDCHEBI:167137
ChEBI Namequillaic acid 28-β-D-glucoside
Stars
ASCII Namequillaic acid 28-beta-D-glucoside
DefinitionA β-D-glucoside that is quillaic acid in which the carboxy group at position 28 is substituted by a β-D-glucopyranoside group.
Last Modified27 January 2021
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC36H56O10
Net Charge0
Average Mass648.834
Monoisotopic Mass648.38735
SMILES[H][C@]12CC=C3[C@]4([H])CC(C)(C)CC[C@]4(C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)C[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O)[C@@]1(C)C=O
InChIInChI=1S/C36H56O10/c1-31(2)13-14-36(30(44)46-29-28(43)27(42)26(41)21(17-37)45-29)20(15-31)19-7-8-23-32(3)11-10-24(39)33(4,18-38)22(32)9-12-34(23,5)35(19,6)16-25(36)40/h7,18,20-29,37,39-43H,8-17H2,1-6H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29-,32-,33-,34+,35+,36+/m0/s1
InChIKeyZVZVUYATPFOSIP-GTECIAEHSA-N
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
quillaic acid 28-β-D-glucoside (CHEBI:167137) has functional parent quillaic acid (CHEBI:8710)
quillaic acid 28-β-D-glucoside (CHEBI:167137) has role plant metabolite (CHEBI:76924)
quillaic acid 28-β-D-glucoside (CHEBI:167137) is a monosaccharide derivative (CHEBI:63367)
quillaic acid 28-β-D-glucoside (CHEBI:167137) is a triterpenoid saponin (CHEBI:61778)
quillaic acid 28-β-D-glucoside (CHEBI:167137) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
1-O-(3β,16α-dihydroxy-23,28-dioxoolean-12-en-28-yl)-β-D-glucopyranose
UniProt Name  Source
quillaic acid 28-β-D-glucosideUniProt
Citations