CHEBI:186561 - 22:2 Campesteryl ester

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 22:2 Campesteryl ester
ChEBI ID CHEBI:186561
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C50H86O2
Net Charge 0
Average Mass 719.236
Monoisotopic Mass 718.66278
InChI InChI=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
InChIKey SYOBZACNLBAGSM-JPZAAHPJSA-N
SMILES O([C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@H](C(C)C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 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
Manual Xrefs Databases
113385156 ChemSpider
LMST01020085 LIPID MAPS
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