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CHEBI:186911 - 3-O-(Glcb)-6-O-(Glcb)-(25R)-5alpha-spirostan-3beta,6alpha,23S-triol

ChEBI IDCHEBI:186911
ChEBI Name3-O-(Glcb)-6-O-(Glcb)-(25R)-5alpha-spirostan-3beta,6alpha,23S-triol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H68O15
Net Charge0
Average Mass788.969
Monoisotopic Mass788.45582
SMILES[H][C@@]12C[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@]3([H])C[C@@H](O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](CC)[C@@H](O[C@]3(C)OC[C@H](C)CC3O)C[C@@]21[H]
InChIInChI=1S/C40H68O15/c1-6-21-26(55-40(5)29(43)11-18(2)17-50-40)14-23-20-13-25(52-37-35(49)33(47)31(45)28(16-42)54-37)24-12-19(7-9-39(24,4)22(20)8-10-38(21,23)3)51-36-34(48)32(46)30(44)27(15-41)53-36/h18-37,41-49H,6-17H2,1-5H3/t18-,19+,20-,21+,22+,23+,24-,25+,26+,27?,28?,29?,30-,31-,32+,33+,34?,35?,36-,37-,38-,39-,40+/m1/s1
InChIKeyWDDAYALJNUWHDE-GAGJZRRKSA-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-(Glcb)-6-O-(Glcb)-(25R)-5alpha-spirostan-3beta,6alpha,23S-triol (CHEBI:186911) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(2R,4S,5S)-2-[[(3S,5S,6S,8R,9S,10R,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
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