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CHEBI:184815 - Diospolysaponin A

ChEBI IDCHEBI:184815
ChEBI NameDiospolysaponin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H66O16
Net Charge0
Average Mass802.952
Monoisotopic Mass802.43509
SMILES[H][C@]12C[C@H](O)[C@]3(C)C(O)(CC)[C@@H](O[C@]4(C)OC[C@H](C)CC4O)C[C@@]3(O)[C@]1([H])CC=C1C[C@@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@@H]3OC(C)[C@H](O)C(O)[C@@H]3O)CC[C@@]12C
InChIInChI=1S/C40H66O16/c1-7-39(49)27(56-38(6)26(43)12-18(2)17-51-38)15-40(50)22-9-8-20-13-21(10-11-36(20,4)23(22)14-25(42)37(39,40)5)53-35-33(31(47)29(45)24(16-41)54-35)55-34-32(48)30(46)28(44)19(3)52-34/h8,18-19,21-35,41-50H,7,9-17H2,1-6H3/t18-,19?,21+,22-,23+,24?,25+,26?,27+,28+,29-,30?,31+,32+,33?,34+,35-,36+,37-,38+,39?,40-/m1/s1
InChIKeyRRUWLJUVMATISD-PNSAIWQGSA-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)
Diospolysaponin A (CHEBI:184815) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(2S,3S,5R)-2-[(2R,4S,5S)-2-[[(3S,8R,9S,10R,12S,13S,14R,16S)-17-ethyl-12,14,17-trihydroxy-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Manual XrefsDatabases
LMST01080062LIPID MAPS