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CHEBI:234054 - 2α,3β,6β,23α-tetrahydroxyurs-12-en-28-oic acid 28-O-[β-D-glucosyl-(1→6)-β-D-glucoside]

ChEBI IDCHEBI:234054
ChEBI Name2α,3β,6β,23α-tetrahydroxyurs-12-en-28-oic acid 28-O-[β-D-glucosyl-(1→6)-β-D-glucoside]
Stars
ASCII Name2alpha,3beta,6beta,23alpha-tetrahydroxyurs-12-en-28-oic acid 28-O-[beta-D-glucosyl-(1->6)-beta-D-glucoside]
SubmitterElisabeth Coudert
DownloadsMolfile
FormulaC42H68O16
Net Charge0
Average Mass828.990
Monoisotopic Mass828.45074
SMILES[H][C@]12CC=C3[C@@](C)(CC[C@@]4(C(=O)O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@H](C)[C@H](C)[C@@]34[H])[C@]1(C)C[C@@H](O)[C@]1([H])[C@]2(C)C[C@@H](O)[C@H](O)[C@@]1(C)CO
InChIInChI=1S/C42H68O16/c1-18-9-10-42(37(54)58-36-32(52)30(50)28(48)24(57-36)16-55-35-31(51)29(49)27(47)23(15-43)56-35)12-11-40(5)20(26(42)19(18)2)7-8-25-38(3)13-22(46)34(53)39(4,17-44)33(38)21(45)14-41(25,40)6/h7,18-19,21-36,43-53H,8-17H2,1-6H3/t18-,19+,21-,22-,23-,24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,35-,36+,38-,39+,40-,41-,42+/m1/s1
InChIKeyJSQCMNXZFPMWES-WRBXKWMASA-N
Roles Classification
Biological Role:
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)
2α,3β,6β,23α-tetrahydroxyurs-12-en-28-oic acid 28-O-[β-D-glucosyl-(1→6)-β-D-glucoside] (CHEBI:234054) has functional parent madecassic acid (CHEBI:73058)
2α,3β,6β,23α-tetrahydroxyurs-12-en-28-oic acid 28-O-[β-D-glucosyl-(1→6)-β-D-glucoside] (CHEBI:234054) is a carboxylic ester (CHEBI:33308)
2α,3β,6β,23α-tetrahydroxyurs-12-en-28-oic acid 28-O-[β-D-glucosyl-(1→6)-β-D-glucoside] (CHEBI:234054) is a disaccharide derivative (CHEBI:63353)
2α,3β,6β,23α-tetrahydroxyurs-12-en-28-oic acid 28-O-[β-D-glucosyl-(1→6)-β-D-glucoside] (CHEBI:234054) is a glycosyl glycoside derivative (CHEBI:63356)
2α,3β,6β,23α-tetrahydroxyurs-12-en-28-oic acid 28-O-[β-D-glucosyl-(1→6)-β-D-glucoside] (CHEBI:234054) is a pentacyclic triterpenoid (CHEBI:25872)
2α,3β,6β,23α-tetrahydroxyurs-12-en-28-oic acid 28-O-[β-D-glucosyl-(1→6)-β-D-glucoside] (CHEBI:234054) is a triterpenoid saponin (CHEBI:61778)
UniProt Name  Source
madecassic acid 28-O-[β-D-glucosyl-(1→6)-β-D-glucoside]UniProt
Citations