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CHEBI:185826 - Licoricesaponin F3

ChEBI IDCHEBI:185826
ChEBI NameLicoricesaponin F3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H72O19
Net Charge0
Average Mass953.085
Monoisotopic Mass952.46678
SMILESCC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC8(C)CC(OC8=O)C7(C)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C48H72O19/c1-19-26(49)27(50)32(55)39(61-19)66-36-31(54)29(52)34(38(58)59)65-41(36)67-35-30(53)28(51)33(37(56)57)64-40(35)62-24-12-13-46(6)22(43(24,2)3)11-14-48(8)23(46)10-9-20-21-17-44(4)18-25(63-42(44)60)45(21,5)15-16-47(20,48)7/h9,19,21-36,39-41,49-55H,10-18H2,1-8H3,(H,56,57)(H,58,59)
InChIKeyNUXMXYUOCFBORQ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT: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)
Licoricesaponin F3 (CHEBI:185826) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
5-[6-carboxy-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-[(2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0039490HMDB