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CHEBI:88122 - (2R)-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoic acid

ChEBI IDCHEBI:88122
ChEBI Name(2R)-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoic acid
Stars
ASCII Name(2R)-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoic acid
DefinitionA C76 mycolic acid having a C50 meromycolic chain and a saturated C26 α-branch. It is produced by Mycobacterium tuberculosis H37Ra.
Last Modified12 November 2015
SubmitterSteve
DownloadsMolfile
FormulaC76H148O3
Net Charge0
Average Mass1110.017
Monoisotopic Mass1109.14285
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C76H148O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-32-36-40-48-54-60-66-74(76(78)79)75(77)67-61-55-49-41-37-33-29-31-35-39-45-51-57-63-71-69-73(71)65-59-53-47-43-42-46-52-58-64-72-68-70(72)62-56-50-44-38-34-30-27-20-18-16-14-12-10-8-6-4-2/h70-75,77H,3-69H2,1-2H3,(H,78,79)/t70?,71?,72?,73?,74-,75-/m1/s1
InChIKeyBCYWCCTUDCPBSD-IEAGMYRTSA-N
Species of MetaboliteComponentSourceComments
Mycobacterium tuberculosis H37Ra (ncbitaxon:419947) - PubMed (97292) 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-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoic acid (CHEBI:88122) has role bacterial metabolite (CHEBI:76969)
(2R)-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoic acid (CHEBI:88122) is a hydroxy fatty acid (CHEBI:24654)
(2R)-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoic acid (CHEBI:88122) is a mycolic acid (CHEBI:25438)
(2R)-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoic acid (CHEBI:88122) is conjugate acid of 2R-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoate (CHEBI:87921)
Incoming Relation(s)
2R-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoate (CHEBI:87921) is conjugate base of (2R)-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoic acid (CHEBI:88122)
IUPAC Name 
(2R)-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoic acid
Synonym  Source
C76 α-mycolic acid (C50/C26)ChEBI