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CHEBI:186859 - 18:3-Glc-cholesterol

ChEBI IDCHEBI:186859
ChEBI Name18:3-Glc-cholesterol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H84O7
Net Charge0
Average Mass809.226
Monoisotopic Mass808.62171
SMILES[H][C@@]12CC=C3C[C@@H](O[C@@H]4OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)[C@@H](O)C(O)C4O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCCC(C)C
InChIInChI=1S/C51H84O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-45(52)56-35-44-46(53)47(54)48(55)49(58-44)57-39-30-32-50(5)38(34-39)26-27-40-42-29-28-41(37(4)24-22-23-36(2)3)51(42,6)33-31-43(40)50/h8-9,11-12,14-15,26,36-37,39-44,46-49,53-55H,7,10,13,16-25,27-35H2,1-6H3/b9-8-,12-11-,15-14-/t37-,39+,40+,41-,42+,43+,44?,46-,47?,48?,49-,50+,51-/m1/s1
InChIKeyQCWFLJOTKUMHFD-MLTWNRDYSA-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)
18:3-Glc-cholesterol (CHEBI:186859) is a steroid saponin (CHEBI:61655)
IUPAC Name 
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Manual XrefsDatabases
LMST01010376LIPID MAPS