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CHEBI:90089 - (2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid

ChEBI IDCHEBI:90089
ChEBI Name(2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid
Stars
ASCII Name(2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid
DefinitionA C79 α-mycolic acid having a saturated C26 α-branch and a C53 meromycolic chain with a distal cis-double bond and a proximal cis-cyclopropyl function. It is produced by Mycobacterium tuberculosis H37Ra.
Last Modified24 January 2023
SubmitterSteve
DownloadsMolfile
FormulaC79H154O3
Net Charge0
Average Mass1152.098
Monoisotopic Mass1151.18980
SMILESCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C79H154O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-50-54-58-62-66-70-75-74-76(75)71-67-63-59-55-51-49-53-57-61-65-69-73-78(80)77(79(81)82)72-68-64-60-56-52-48-46-44-42-40-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,75-78,80H,3-33,36-74H2,1-2H3,(H,81,82)/b35-34-/t75?,76?,77-,78-/m1/s1
InChIKeyKDYIABBZMLDLHA-MYDHLENQSA-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)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid (CHEBI:90089) has role bacterial metabolite (CHEBI:76969)
(2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid (CHEBI:90089) is a hydroxy fatty acid (CHEBI:24654)
(2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid (CHEBI:90089) is a monounsaturated fatty acid (CHEBI:25413)
(2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid (CHEBI:90089) is a mycolic acid (CHEBI:25438)
(2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid (CHEBI:90089) is conjugate acid of (2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoate (CHEBI:87991)
Incoming Relation(s)
(2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoate (CHEBI:87991) is conjugate base of (2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid (CHEBI:90089)
IUPAC Name 
(2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid
Citations