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CHEBI:187794 - 3-O-(Glcb1-4Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol

ChEBI IDCHEBI:187794
ChEBI Name3-O-(Glcb1-4Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H66O14
Net Charge0
Average Mass770.954
Monoisotopic Mass770.44526
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](O)C1O)C2
InChIInChI=1S/C40H66O14/c1-6-23-26(54-39(4)12-9-19(2)18-49-39)14-25-22-8-7-20-13-21(10-11-38(20,3)24(22)15-29(43)40(23,25)5)50-36-34(48)32(46)35(28(17-42)52-36)53-37-33(47)31(45)30(44)27(16-41)51-37/h19-28,30-37,41-42,44-48H,6-18H2,1-5H3/t19-,20+,21+,22-,23+,24+,25+,26+,27?,28?,30-,31+,32-,33?,34?,35+,36-,37+,38+,39+,40-/m1/s1
InChIKeyFCJDSKHXJTWUSZ-KMUXNHLCSA-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-(Glcb1-4Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol (CHEBI:187794) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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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