EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:87711 - keto mycolate

ChEBI IDCHEBI:87711
ChEBI Nameketo mycolate
Stars
DefinitionA very long-chain fatty acid anion that is the conjugate base of keto mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified1 October 2015
SubmitterAnneNiknejad
DownloadsMolfile
FormulaC82H159O4
Net Charge-1
Average Mass1209.170
Monoisotopic Mass1208.22439
SMILESCCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C82H160O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-29-36-42-48-54-60-66-72-79(82(85)86)81(84)74-68-62-56-50-44-38-30-26-28-34-40-46-52-58-64-70-77-75-78(77)71-65-59-53-47-41-35-31-32-37-43-49-55-61-67-73-80(83)76(3)69-63-57-51-45-39-33-27-21-19-17-15-13-11-9-7-5-2/h76-79,81,84H,4-75H2,1-3H3,(H,85,86)/p-1
InChIKeyTWLOFRDXDXQZKV-UHFFFAOYSA-M
ChEBI Ontology
Outgoing Relation(s)
keto mycolate (CHEBI:87711) is a branched-chain fatty acid anion (CHEBI:58955)
keto mycolate (CHEBI:87711) is a mycolate (CHEBI:25436)
keto mycolate (CHEBI:87711) is a oxo fatty acid anion (CHEBI:59836)
keto mycolate (CHEBI:87711) is a very long-chain fatty acid anion (CHEBI:58950)
keto mycolate (CHEBI:87711) is conjugate base of keto mycolic acid (CHEBI:59234)
Incoming Relation(s)
keto mycolic acid (CHEBI:59234) is conjugate acid of keto mycolate (CHEBI:87711)
IUPAC Name 
2-{1-hydroxy-18-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]octadecyl}tetracosanoate
Citations