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CHEBI:6713 - Medicagenic acid 3-O-triglucoside

ChEBI IDCHEBI:6713
ChEBI NameMedicagenic acid 3-O-triglucoside
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC48H76O21
Net Charge0
Average Mass989.115
Monoisotopic Mass988.48791
SMILES[H][C@]12CC=C3[C@]4([H])CC(C)(C)CC[C@]4(C(=O)O)CC[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@]1(C)C(=O)O
InChIInChI=1S/C48H76O21/c1-43(2)11-13-48(42(62)63)14-12-45(4)20(21(48)15-43)7-8-26-44(3)16-22(51)37(47(6,41(60)61)27(44)9-10-46(26,45)5)69-40-35(59)36(30(54)24(18-50)66-40)68-39-34(58)32(56)29(53)25(67-39)19-64-38-33(57)31(55)28(52)23(17-49)65-38/h7,21-40,49-59H,8-19H2,1-6H3,(H,60,61)(H,62,63)/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39-,40-,44+,45+,46+,47-,48-/m0/s1
InChIKeyHIZNXZVTIKIPSM-NGVQALMWSA-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)
Medicagenic acid 3-O-triglucoside (CHEBI:6713) is a triterpenoid saponin (CHEBI:61778)
Synonym  Source
Medicagenic acid 3-O-triglucosideKEGG COMPOUND
Manual XrefsDatabases
C08959KEGG COMPOUND
C00003533KNApSAcK
Registry NumbersSources
CAS:37838-43-0KEGG COMPOUND