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

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:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
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.
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