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CHEBI:187435 - 3-O-(Rhaa1-2Glcb)-26-O-(Glcb)-(25R)-furosta-5,20(22)-dien-3beta,26-diol

ChEBI IDCHEBI:187435
ChEBI Name3-O-(Rhaa1-2Glcb)-26-O-(Glcb)-(25R)-furosta-5,20(22)-dien-3beta,26-diol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H76O17
Net Charge0
Average Mass901.097
Monoisotopic Mass900.50825
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](OC(=C)CC[C@@H](C)CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C[C@@]21[H]
InChIInChI=1S/C46H76O17/c1-7-27-30(58-22(3)9-8-21(2)20-57-42-39(55)37(53)34(50)31(18-47)61-42)17-29-26-11-10-24-16-25(12-14-45(24,5)28(26)13-15-46(27,29)6)60-44-41(38(54)35(51)32(19-48)62-44)63-43-40(56)36(52)33(49)23(4)59-43/h10,21,23,25-44,47-56H,3,7-9,11-20H2,1-2,4-6H3/t21-,23?,25+,26-,27+,28+,29+,30+,31?,32?,33+,34-,35-,36?,37+,38+,39?,40+,41?,42-,43+,44-,45+,46-/m1/s1
InChIKeyHHIYQSYXHCUTOJ-WQLCSDABSA-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)-26-O-(Glcb)-(25R)-furosta-5,20(22)-dien-3beta,26-diol (CHEBI:187435) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(2S,3S,5R)-2-[(2R,4S,5S)-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-ethyl-10,13-dimethyl-16-[(5R)-5-methyl-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-1-en-2-yl]oxy-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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