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CHEBI:186561 - 22:2 Campesteryl ester

ChEBI IDCHEBI:186561
ChEBI Name22:2 Campesteryl ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H86O2
Net Charge0
Average Mass719.236
Monoisotopic Mass718.66278
SMILES[H][C@@]12CC=C3C[C@@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)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/C50H86O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-48(51)52-43-34-36-49(6)42(38-43)30-31-44-46-33-32-45(50(46,7)37-35-47(44)49)41(5)29-28-40(4)39(2)3/h12-13,15-16,30,39-41,43-47H,8-11,14,17-29,31-38H2,1-7H3/b13-12-,16-15-/t40-,41-,43+,44+,45-,46+,47+,49+,50-/m1/s1
InChIKeySYOBZACNLBAGSM-JPZAAHPJSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
22:2 Campesteryl ester (CHEBI:186561) is a steroid ester (CHEBI:47880)
IUPAC Name 
[(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] (13Z,16Z)-docosa-13,16-dienoate
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113385156ChemSpider
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