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CHEBI:186159 - (23S,25R)-12alpha,17alpha,23-trihydroxyspirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranoside

ChEBI IDCHEBI:186159
ChEBI Name(23S,25R)-12alpha,17alpha,23-trihydroxyspirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H66O15
Net Charge0
Average Mass786.953
Monoisotopic Mass786.44017
SMILES[H][C@@]12CC=C3C[C@@H](O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O[C@@H]4OC(C)[C@H](O)C(O)[C@@H]4O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)C(O)(CC)[C@@H](O[C@]3(C)OC[C@H](C)CC3O)C[C@@]21[H]
InChIInChI=1S/C40H66O15/c1-7-40(49)28(55-39(6)27(43)12-18(2)17-50-39)15-24-22-9-8-20-13-21(10-11-37(20,4)23(22)14-26(42)38(24,40)5)52-36-34(32(47)30(45)25(16-41)53-36)54-35-33(48)31(46)29(44)19(3)51-35/h8,18-19,21-36,41-49H,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
InChIKeyLNZNLJVNALVVEU-YJRJLZEESA-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)
(23S,25R)-12alpha,17alpha,23-trihydroxyspirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranoside (CHEBI:186159) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(2S,3S,5R)-2-[(2R,4S,5S)-2-[[(3S,8R,9S,10R,12S,13R,14S,16S)-17-ethyl-12,17-dihydroxy-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
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