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CHEBI:186246 - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside]

ChEBI IDCHEBI:186246
ChEBI Name15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside]
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H66O15
Net Charge0
Average Mass810.975
Monoisotopic Mass810.44017
SMILES[H][C@]12CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C(=O)O[C@@]1(CO)[C@@H](CC=C(C)C)OC(=O)[C@@]21[H]
InChIInChI=1S/C42H66O15/c1-19(2)9-12-26-42(18-43)27(34(50)55-26)21-10-11-24-39(6)15-14-25(38(4,5)23(39)13-16-40(24,7)41(21,8)37(51)57-42)56-36-33(49)31(47)29(45)22(54-36)17-52-35-32(48)30(46)28(44)20(3)53-35/h9,20-33,35-36,43-49H,10-18H2,1-8H3/t20-,21+,22+,23?,24?,25-,26+,27+,28-,29+,30+,31-,32+,33+,35+,36-,39-,40+,41-,42-/m0/s1
InChIKeyXSSCNYMOFYTAGP-PEFDFOJDSA-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)
15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] (CHEBI:186246) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(1R,2R,5S,6R,9S,10R,14R,17S)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-6-(3-methylbut-2-enyl)-17-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,7-dioxapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-3,8-dione
Manual XrefsDatabases
35015035ChemSpider
HMDB0040840HMDB