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CHEBI:168949 - Medicagenic acid 3-O-beta-D-glucoside

ChEBI IDCHEBI:168949
ChEBI NameMedicagenic acid 3-O-beta-D-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H56O11
Net Charge0
Average Mass664.833
Monoisotopic Mass664.38226
SMILESCC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1
InChIInChI=1S/C36H56O11/c1-31(2)11-13-36(30(44)45)14-12-33(4)18(19(36)15-31)7-8-22-32(3)16-20(38)27(35(6,29(42)43)23(32)9-10-34(22,33)5)47-28-26(41)25(40)24(39)21(17-37)46-28/h7,19-28,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45)
InChIKeyXCHARIIIZLLEBL-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
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-beta-D-glucoside (CHEBI:168949) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
Manual XrefsDatabases
74886405ChemSpider
HMDB0034552HMDB