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CHEBI:87980 - (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate

ChEBI IDCHEBI:87980
ChEBI Name(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate
Stars
ASCII Name(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate
DefinitionA C81 α-mycolate having a C55 meromycolic chain with two cis cyclopropyl functions and a saturated C26 α-branch. It is produced by Mycobacterium tuberculosis H37Ra.
Last Modified26 October 2015
Submitternhn
DownloadsMolfile
FormulaC81H157O3
Net Charge-1
Average Mass1179.144
Monoisotopic Mass1178.21382
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])[C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C81H158O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-29-33-37-41-45-53-59-65-71-79(81(83)84)80(82)72-66-60-54-46-42-38-34-30-26-28-32-36-40-44-50-56-62-68-76-74-78(76)70-64-58-52-48-47-51-57-63-69-77-73-75(77)67-61-55-49-43-39-35-31-27-20-18-16-14-12-10-8-6-4-2/h75-80,82H,3-74H2,1-2H3,(H,83,84)/p-1/t75?,76?,77?,78?,79-,80-/m1/s1
InChIKeyDBEVGXIYWUUDPS-IXLNILOOSA-M
Species of MetaboliteComponentSourceComments
Mycobacterium tuberculosis H37Ra (ncbitaxon:419947) - PubMed (97292) Strain: H37Ra
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate (CHEBI:87980) has role bacterial metabolite (CHEBI:76969)
(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate (CHEBI:87980) is a an α-mycolate (CHEBI:87903)
(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate (CHEBI:87980) is a hydroxy fatty acid anion (CHEBI:59835)
(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate (CHEBI:87980) is conjugate base of (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid (CHEBI:90084)
Incoming Relation(s)
(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid (CHEBI:90084) is conjugate acid of (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate (CHEBI:87980)
IUPAC Name 
(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate
Synonyms  Source
C81 α-mycolate (C55/C26)SUBMITTER
C81 α-mycolate (l=18, m=10, n=19, p=23)SUBMITTER
UniProt Name  Source
(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoateUniProt
Citations