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CHEBI:141577 - C80 mycolic acid

ChEBI IDCHEBI:141577
ChEBI NameC80 mycolic acid
Stars
DefinitionA mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of hexacosanoic acid substituted at position 2 by a (1R,18Z,33Z)-1-hydroxytetrapentaconta-18,33-dien-1-yl group. (The term C80 refers to the average tail length of a reported naturally occurring range of 72-86 carbon atoms.)
Last Modified9 August 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC80H156O3
Net Charge0
Average Mass1166.125
Monoisotopic Mass1165.20545
SMILESCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-57-59-61-63-65-67-69-71-73-75-77-79(81)78(80(82)83)76-74-72-70-68-66-64-62-60-58-56-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,49-50,78-79,81H,3-33,36-48,51-77H2,1-2H3,(H,82,83)/b35-34-,50-49-/t78-,79-/m1/s1
InChIKeyXHIGICDDYGOSGQ-BUUGDONPSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
C80 mycolic acid (CHEBI:141577) is a mycolic acid (CHEBI:25438)
IUPAC Name 
(2R,3R,20Z,35Z)-3-hydroxy-2-tetracosylhexapentaconta-20,35-dienoic acid
Synonyms  Source
C80 MAChEBI
mycolic acid (C80)ChEBI
Citations