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CHEBI:87971 - (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoate

ChEBI IDCHEBI:87971
ChEBI Name(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoate
Stars
ASCII Name(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoate
DefinitionA C78 α-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C24 α-branch. It is produced by Mycobacterium tuberculosis H37Ra.
Last Modified6 October 2015
Submitternhn
DownloadsMolfile
FormulaC78H151O3
Net Charge-1
Average Mass1137.063
Monoisotopic Mass1136.16687
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])[C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-26-30-34-38-42-50-56-62-68-76(78(80)81)77(79)69-63-57-51-43-39-35-31-27-24-25-29-33-37-41-47-53-59-65-73-71-75(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)/p-1/t72?,73?,74?,75?,76-,77-/m1/s1
InChIKeyWDCBAOKMMCYNMG-VKIFZDACSA-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-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoate (CHEBI:87971) has role bacterial metabolite (CHEBI:76969)
(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoate (CHEBI:87971) is a an α-mycolate (CHEBI:87903)
(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoate (CHEBI:87971) is a hydroxy fatty acid anion (CHEBI:59835)
(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoate (CHEBI:87971) is conjugate base of (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoic acid (CHEBI:88125)
Incoming Relation(s)
(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoic acid (CHEBI:88125) is conjugate acid of (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoate (CHEBI:87971)
IUPAC Name 
(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoate
Synonyms  Source
C78 α-mycolate (C54/C24)SUBMITTER
C78 α-mycolate (l=17, m=10, n=19, p=21)SUBMITTER
UniProt Name  Source
(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoateUniProt
Citations