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CHEBI:186374 - 16:3-Glc-Cholesterol

ChEBI IDCHEBI:186374
ChEBI Name16:3-Glc-Cholesterol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H80O7
Net Charge0
Average Mass781.172
Monoisotopic Mass780.59040
SMILES[H][C@@]12CC=C3C[C@@H](O[C@@H]4OC(COC(=O)CCCCC/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/C49H80O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h8-9,11-12,14-15,24,34-35,37-42,44-47,51-53H,7,10,13,16-23,25-33H2,1-6H3/b9-8-,12-11-,15-14-/t35-,37+,38+,39-,40+,41+,42?,44-,45?,46?,47-,48+,49-/m1/s1
InChIKeyWPNCUXCGKMDNFD-MBDARLAJSA-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)
16:3-Glc-Cholesterol (CHEBI:186374) 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 (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
Manual XrefsDatabases
LMST01010373LIPID MAPS