EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:87974 - (2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate

ChEBI IDCHEBI:87974
ChEBI Name(2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate
Stars
ASCII Name(2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate
DefinitionA C82 α-mycolate having a C56 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
FormulaC82H159O3
Net Charge-1
Average Mass1193.171
Monoisotopic Mass1192.22947
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])[C@H](O)CCCCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C82H160O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-27-30-34-38-42-46-54-60-66-72-80(82(84)85)81(83)73-67-61-55-47-43-39-35-31-28-25-26-29-33-37-41-45-51-57-63-69-77-75-79(77)71-65-59-53-49-48-52-58-64-70-78-74-76(78)68-62-56-50-44-40-36-32-20-18-16-14-12-10-8-6-4-2/h76-81,83H,3-75H2,1-2H3,(H,84,85)/p-1/t76?,77?,78?,79?,80-,81-/m1/s1
InChIKeyNMUKDWDWSNBARX-KBJIXYQNSA-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-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate (CHEBI:87974) has role bacterial metabolite (CHEBI:76969)
(2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate (CHEBI:87974) is a an α-mycolate (CHEBI:87903)
(2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate (CHEBI:87974) is a hydroxy fatty acid anion (CHEBI:59835)
(2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate (CHEBI:87974) is conjugate base of (2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoic acid (CHEBI:88128)
Incoming Relation(s)
(2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoic acid (CHEBI:88128) is conjugate acid of (2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate (CHEBI:87974)
IUPAC Name 
(2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate
Synonyms  Source
C82 α-mycolate (C56/C26)SUBMITTER
C82 α-mycolate (l=17, m=10, n=21, p=23)SUBMITTER
UniProt Name  Source
(2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoateUniProt
Citations