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CHEBI:187621 - 3-O-(Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol

ChEBI IDCHEBI:187621
ChEBI Name3-O-(Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H56O9
Net Charge0
Average Mass608.813
Monoisotopic Mass608.39243
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](O)C1O)C2
InChIInChI=1S/C34H56O9/c1-6-22-25(43-33(4)12-9-18(2)17-40-33)14-24-21-8-7-19-13-20(41-31-30(39)29(38)28(37)26(16-35)42-31)10-11-32(19,3)23(21)15-27(36)34(22,24)5/h18-26,28-31,35,37-39H,6-17H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25+,26?,28+,29+,30?,31-,32+,33+,34-/m1/s1
InChIKeyWLKLMRNAKWFHRC-BKAIPPKLSA-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-(Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol (CHEBI:187621) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-10,13-dimethyl-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-one
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