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CHEBI:90325 - (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid

Default Structure
ChEBI IDCHEBI:90325
ChEBI Name(2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid
Stars
ASCII Name(2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid
DefinitionA C85 α-mycolic acid produced by Mycobacterium tuberculosis having a C58 meromycolic chain with one cis cyclopropyl function, one methoxy function and one methyl subsituent, and a saturated C24 α-branch.
Last Modified12 November 2015
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC85H168O4
Net Charge0
Average Mass1254.275
Monoisotopic Mass1253.29426
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-30-34-38-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-41-40-44-50-56-62-68-74-81-78-80(81)73-67-61-55-49-43-37-33-29-28-31-35-39-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-32-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79?,80?,81?,82-,83-,84?/m1/s1
InChIKeyWWEODMHVYDWORP-ITYZNTMUSA-N
Species of MetaboliteComponentSourceComments
Mycobacterium tuberculosis (ncbitaxon:1773) - PubMed (26466957)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
allergen  A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
(2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid (CHEBI:90325) has role allergen (CHEBI:50904)
(2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid (CHEBI:90325) has role bacterial metabolite (CHEBI:76969)
(2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid (CHEBI:90325) is a hydroxy fatty acid (CHEBI:24654)
(2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid (CHEBI:90325) is a mycolic acid (CHEBI:25438)
Incoming Relation(s)
glucose 6-monomycolate (C85) (CHEBI:90348) has functional parent (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid (CHEBI:90325)
glycerol monomycolate (C85) (CHEBI:90345) has functional parent (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid (CHEBI:90325)
IUPAC Name 
(2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid
Synonym  Source
MAChEBI
Citations