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CHEBI:191138 - Soyasapogenol e base + o-hexa-hex-dhex

ChEBI IDCHEBI:191138
ChEBI NameSoyasapogenol e base + o-hexa-hex-dhex
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H76O18
Net Charge0
Average Mass941.118
Monoisotopic Mass940.50317
SMILESCC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(=O)C7(C)CCC56C)C4(C)CO)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)
InChIKeyCROUPKILZUPLQA-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) INS-1 cell (BTO:0002135) MetaboLights (MTBLS3963)
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)
Soyasapogenol e base + o-hexa-hex-dhex (CHEBI:191138) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid
Manual XrefsDatabases
13933122ChemSpider
HMDB0039331HMDB