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CHEBI:187709 - 3-O-(Rhaa1-2Glcb)-(25R)-spirost-5en-3beta-ol

ChEBI IDCHEBI:187709
ChEBI Name3-O-(Rhaa1-2Glcb)-(25R)-spirost-5en-3beta-ol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H66O12
Net Charge0
Average Mass738.956
Monoisotopic Mass738.45543
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])CC[C@]1(C)[C@@H](CC)[C@@H](O[C@@]3(C)CC[C@@H](C)CO3)C[C@@]21[H]
InChIInChI=1S/C40H66O12/c1-7-25-28(52-40(6)15-10-20(2)19-47-40)17-27-24-9-8-22-16-23(11-13-38(22,4)26(24)12-14-39(25,27)5)49-37-35(33(45)31(43)29(18-41)50-37)51-36-34(46)32(44)30(42)21(3)48-36/h8,20-21,23-37,41-46H,7,9-19H2,1-6H3/t20-,21?,23+,24-,25+,26+,27+,28+,29?,30+,31-,32?,33+,34+,35?,36+,37-,38+,39-,40+/m1/s1
InChIKeyYUYQADIFZGIXEP-JVTCGDBESA-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-(Rhaa1-2Glcb)-(25R)-spirost-5en-3beta-ol (CHEBI:187709) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(2S,3S,5R)-2-[(2R,4S,5S)-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
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