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CHEBI:176324 - Centellasaponin B

ChEBI IDCHEBI:176324
ChEBI NameCentellasaponin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H68O16
Net Charge0
Average Mass828.990
Monoisotopic Mass828.45074
SMILESCC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C
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
InChIKeyJSQCMNXZFPMWES-UHFFFAOYSA-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)
Centellasaponin B (CHEBI:176324) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
Manual XrefsDatabases
HMDB0040123HMDB