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CHEBI:182152 - Soyasapogenol B base + O-HexA-dHex-dHex-Pen

ChEBI IDCHEBI:182152
ChEBI NameSoyasapogenol B base + O-HexA-dHex-dHex-Pen
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H86O21
Net Charge0
Average Mass1059.250
Monoisotopic Mass1058.56616
SMILESCC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(OC8OC(C)C(O)C(O)C8O)C7(C)CCC56C)C4(C)CO)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C53H86O21/c1-22-31(56)34(59)38(63)44(68-22)71-30-19-48(3,4)18-25-24-10-11-28-50(6)14-13-29(51(7,21-54)27(50)12-15-53(28,9)52(24,8)17-16-49(25,30)5)70-47-42(37(62)36(61)40(72-47)43(65)66)74-46-41(33(58)26(55)20-67-46)73-45-39(64)35(60)32(57)23(2)69-45/h10,22-23,25-42,44-47,54-64H,11-21H2,1-9H3,(H,65,66)
InChIKeyJDICAJDVZQOPIE-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)
Soyasapogenol B base + O-HexA-dHex-dHex-Pen (CHEBI:182152) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
5-[4,5-dihydroxy-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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid