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CHEBI:59235 - α-mycolic acid

ChEBI IDCHEBI:59235
ChEBI Nameα-mycolic acid
Stars
ASCII Namealpha-mycolic acid
DefinitionA mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of hexacosanoic acid substituted at position 2 by a 1-hydroxy-16-{2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl}hexadecyl group.
Last Modified23 August 2016
SubmitterSteve
DownloadsMolfile
FormulaC80H156O3
Net Charge0
Average Mass1166.125
Monoisotopic Mass1165.20545
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-32-40-46-52-58-64-70-78(80(82)83)79(81)71-65-59-53-47-41-33-29-31-37-43-49-55-61-67-75-73-77(75)69-63-57-51-45-39-35-34-38-44-50-56-62-68-76-72-74(76)66-60-54-48-42-36-30-27-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)
InChIKeyPBYNMDCXAUWQCG-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mycobacterium tuberculosis (ncbitaxon:1773) - PubMed (8917504)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
epitope  The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds.
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
α-mycolic acid (CHEBI:59235) has role bacterial metabolite (CHEBI:76969)
α-mycolic acid (CHEBI:59235) has role epitope (CHEBI:53000)
α-mycolic acid (CHEBI:59235) is a mycolic acid (CHEBI:25438)
IUPAC Name 
2-(1-hydroxy-16-{2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl}hexadecyl)hexacosanoic acid
Citations