CHEBI:88121 - (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid

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ChEBI Name (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid
ChEBI ID CHEBI:88121
ChEBI ASCII Name (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid
Definition A C78 mycolic acid having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 α-branch. It is produced by Mycobacterium tuberculosis H37Ra.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C78H152O3
Net Charge 0
Average Mass 1138.043
Monoisotopic Mass 1137.17415
InChI InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-30-34-38-42-50-56-62-68-76(78(80)81)77(79)69-63-57-51-43-39-35-31-27-29-33-37-41-47-53-59-65-73-71-75(73)67-61-55-49-45-44-48-54-60-66-74-70-72(74)64-58-52-46-40-36-32-28-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/t72?,73?,74?,75?,76-,77-/m1/s1
InChIKey SGNXLXQTJMIGBW-VKIFZDACSA-N
SMILES C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): bacterial metabolite
Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
(via (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid (CHEBI:88121) has role bacterial metabolite (CHEBI:76969)
(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid (CHEBI:88121) is a hydroxy fatty acid (CHEBI:24654)
(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid (CHEBI:88121) is a mycolic acid (CHEBI:25438)
(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid (CHEBI:88121) is conjugate acid of (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate (CHEBI:87970)
Incoming (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate (CHEBI:87970) is conjugate base of (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid (CHEBI:88121)
IUPAC Name
(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid
Synonyms Sources
C78 α-mycolic acid (C52/C26) ChEBI
C78 α-mycolic acid (l=17, m=10, n=17, p=23) ChEBI
Last Modified
06 October 2015