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CHEBI:87973 - (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate

ChEBI IDCHEBI:87973
ChEBI Name(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate
Stars
ASCII Name(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate
DefinitionA C80 α-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 α-branch. It is produced by Mycobacterium tuberculosis H37Ra.
Last Modified6 October 2015
Submitternhn
DownloadsMolfile
FormulaC80H155O3
Net Charge-1
Average Mass1165.117
Monoisotopic Mass1164.19817
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])[C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-32-36-40-44-52-58-64-70-78(80(82)83)79(81)71-65-59-53-45-41-37-33-29-31-35-39-43-49-55-61-67-75-73-77(75)69-63-57-51-47-46-50-56-62-68-76-72-74(76)66-60-54-48-42-38-34-30-27-22-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)/p-1/t74?,75?,76?,77?,78-,79-/m1/s1
InChIKeyVHOOWPPCSJGPSS-KOOJLLMASA-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-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate (CHEBI:87973) has role bacterial metabolite (CHEBI:76969)
(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate (CHEBI:87973) is a an α-mycolate (CHEBI:87903)
(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate (CHEBI:87973) is a hydroxy fatty acid anion (CHEBI:59835)
(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate (CHEBI:87973) is conjugate base of (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid (CHEBI:88127)
Incoming Relation(s)
(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid (CHEBI:88127) is conjugate acid of (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate (CHEBI:87973)
IUPAC Name 
(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate
Synonyms  Source
C80 α-mycolate (C54/C26)SUBMITTER
C80 α-mycolate (l=19, m=10, n=17, p=23)SUBMITTER
UniProt Name  Source
(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoateUniProt
Citations