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CHEBI:59234 - keto mycolic acid

ChEBI IDCHEBI:59234
ChEBI Nameketo mycolic acid
Stars
DefinitionA mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of tetracosanoic acid substituted at position 2 by a 1-hydroxy-18-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]octadecyl group.
Last Modified23 August 2016
SubmitterSteve
DownloadsMolfile
FormulaC82H160O4
Net Charge0
Average Mass1210.178
Monoisotopic Mass1209.23166
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)
InChIKeyTWLOFRDXDXQZKV-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mycobacterium tuberculosis (ncbitaxon:1773) - PubMed (10553679)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
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.
ChEBI Ontology
Outgoing Relation(s)
keto mycolic acid (CHEBI:59234) has role epitope (CHEBI:53000)
keto mycolic acid (CHEBI:59234) is a mycolic acid (CHEBI:25438)
keto mycolic acid (CHEBI:59234) is conjugate acid of keto mycolate (CHEBI:87711)
Incoming Relation(s)
keto mycolate (CHEBI:87711) is conjugate base of keto mycolic acid (CHEBI:59234)
IUPAC Name 
2-{1-hydroxy-18-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]octadecyl}tetracosanoic acid
Citations