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CHEBI:186296 - 16:2-Glc-Campesterol

ChEBI IDCHEBI:186296
ChEBI Name16:2-Glc-Campesterol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H84O7
Net Charge0
Average Mass797.215
Monoisotopic Mass796.62171
SMILES[H][C@@]12CC=C3C[C@@H](O[C@@H]4OC(COC(=O)CCCCC/C=C\C/C=C\CCCCC)[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)CC[C@@H](C)C(C)C
InChIInChI=1S/C50H84O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-44(51)55-33-43-45(52)46(53)47(54)48(57-43)56-38-28-30-49(6)37(32-38)24-25-39-41-27-26-40(50(41,7)31-29-42(39)49)36(5)23-22-35(4)34(2)3/h12-13,15-16,24,34-36,38-43,45-48,52-54H,8-11,14,17-23,25-33H2,1-7H3/b13-12-,16-15-/t35-,36-,38+,39+,40-,41+,42+,43?,45-,46?,47?,48-,49+,50-/m1/s1
InChIKeyIPQQCLZMMCTVPF-PAELHICNSA-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)
16:2-Glc-Campesterol (CHEBI:186296) is a steroid saponin (CHEBI:61655)
IUPAC Name 
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-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)-hexadeca-7,10-dienoate
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