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CHEBI:184105 - Soyasapogenol b base + o-ddmp, o-hexa-hexa

ChEBI IDCHEBI:184105
ChEBI NameSoyasapogenol b base + o-ddmp, o-hexa-hexa
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H72O18
Net Charge0
Average Mass937.086
Monoisotopic Mass936.47187
SMILESCC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1
InChIInChI=1S/C48H72O18/c1-21-30(51)24(50)17-29(61-21)62-28-19-43(2,3)18-23-22-9-10-26-45(5)13-12-27(46(6,20-49)25(45)11-14-48(26,8)47(22,7)16-15-44(23,28)4)63-42-38(34(55)33(54)37(65-42)40(59)60)66-41-35(56)31(52)32(53)36(64-41)39(57)58/h9,23,25-29,31-38,41-42,49,51-56H,10-20H2,1-8H3,(H,57,58)(H,59,60)
InChIKeyWDQWPGLHLXQCEK-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
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 b base + o-ddmp, o-hexa-hexa (CHEBI:184105) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
6-[6-carboxy-4,5-dihydroxy-2-[[4-(hydroxymethyl)-9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid