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CHEBI:186856 - 3-O-(Glcb1-2Glcb1-4Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol

ChEBI IDCHEBI:186856
ChEBI Name3-O-(Glcb1-2Glcb1-4Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H76O19
Net Charge0
Average Mass933.095
Monoisotopic Mass932.49808
SMILES[H][C@@]12CC[C@]3([H])[C@]([H])(CC(=O)[C@]4(C)[C@@H](CC)[C@@H](O[C@@]5(C)CC[C@@H](C)CO5)C[C@@]34[H])[C@@]1(C)CC[C@H](O[C@@H]1OC(CO)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@H](O)C1O)C2
InChIInChI=1S/C46H76O19/c1-6-24-27(65-45(4)12-9-20(2)19-58-45)14-26-23-8-7-21-13-22(10-11-44(21,3)25(23)15-31(50)46(24,26)5)59-41-38(57)36(55)39(30(18-49)62-41)63-43-40(35(54)33(52)29(17-48)61-43)64-42-37(56)34(53)32(51)28(16-47)60-42/h20-30,32-43,47-49,51-57H,6-19H2,1-5H3/t20-,21+,22+,23-,24+,25+,26+,27+,28?,29?,30?,32-,33-,34+,35+,36-,37?,38?,39+,40?,41-,42+,43+,44+,45+,46-/m1/s1
InChIKeyHMGCCYVTJJPAPT-VZWRKKHNSA-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)
3-O-(Glcb1-2Glcb1-4Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol (CHEBI:186856) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-[(2R,4R,5R)-5-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-one
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