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CHEBI:90345 - glycerol monomycolate (C85)

ChEBI IDCHEBI:90345
ChEBI Nameglycerol monomycolate (C85)
Stars
ASCII Nameglycerol monomycolate (C85)
DefinitionA mycolate ester formed by esterification of (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid with the 1-OH of glycerol.
Last Modified12 November 2015
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC88H174O6
Net Charge0
Average Mass1328.354
Monoisotopic Mass1327.33104
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OCC(O)CO)[C@H](O)CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C88H174O6/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-30-34-38-45-51-57-63-69-75-85(88(92)94-80-84(90)79-89)86(91)76-70-64-58-52-46-41-40-44-50-56-62-68-74-83-78-82(83)73-67-61-55-49-43-37-33-29-28-31-35-39-47-53-59-65-71-77-87(93-4)81(3)72-66-60-54-48-42-36-32-22-20-18-16-14-12-10-8-6-2/h81-87,89-91H,5-80H2,1-4H3/t81?,82?,83?,84?,85-,86-,87?/m1/s1
InChIKeyVQJLNJJDZHRPSJ-ZIWZMFKNSA-N
Species of MetaboliteComponentSourceComments
Mycobacterium tuberculosis (ncbitaxon:1773) - PubMed (26466957)
Roles Classification
Biological Role:
antigen  Any substance that stimulates an immune response in the body, such as through antibody production or by presentation to a T-cell receptor after binding to a major histocompability complex (MHC).
ChEBI Ontology
Outgoing Relation(s)
glycerol monomycolate (C85) (CHEBI:90345) has functional parent (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid (CHEBI:90325)
glycerol monomycolate (C85) (CHEBI:90345) has functional parent glycerol (CHEBI:17754)
glycerol monomycolate (C85) (CHEBI:90345) has role antigen (CHEBI:59132)
glycerol monomycolate (C85) (CHEBI:90345) is a mycolate ester (CHEBI:74253)
IUPAC Name 
2,3-dihydroxypropyl (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoate
Synonyms  Source
glycerol monomycolate (C85)ChEBI
GroMMChEBI
Citations