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CHEBI:90088 - (2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoic acid

ChEBI IDCHEBI:90088
ChEBI Name(2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoic acid
Stars
ASCII Name(2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoic acid
DefinitionA C80 α-mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 α-branch. It is produced by Mycobacterium tuberculosis H37Ra.
Last Modified26 October 2015
SubmitterSteve
DownloadsMolfile
FormulaC80H156O3
Net Charge0
Average Mass1166.125
Monoisotopic Mass1165.20545
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-40-46-52-58-64-70-78(80(82)83)79(81)71-65-59-53-47-41-35-39-45-51-57-63-69-77-73-76(77)68-62-56-50-44-38-34-33-37-43-49-55-61-67-75-72-74(75)66-60-54-48-42-36-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)/t74?,75?,76?,77?,78-,79-/m1/s1
InChIKeyYNNVAJDZWYLBAO-KOOJLLMASA-N
Species of MetaboliteComponentSourceComments
Mycobacterium tuberculosis H37Ra (ncbitaxon:419947) - PubMed (12055308) Strain: H37Ra
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
(2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoic acid (CHEBI:90088) has role bacterial metabolite (CHEBI:76969)
(2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoic acid (CHEBI:90088) is a hydroxy fatty acid (CHEBI:24654)
(2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoic acid (CHEBI:90088) is a mycolic acid (CHEBI:25438)
(2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoic acid (CHEBI:90088) is conjugate acid of (2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoate (CHEBI:87989)
Incoming Relation(s)
(2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoate (CHEBI:87989) is conjugate base of (2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoic acid (CHEBI:90088)
IUPAC Name 
(2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoic acid
Citations