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CHEBI:134447 - glycerol 1-monomycolate (C80) (Mycobacterium phlei)

ChEBI IDCHEBI:134447
ChEBI Nameglycerol 1-monomycolate (C80) (Mycobacterium phlei)
Stars
ASCII Nameglycerol 1-monomycolate (C80) (Mycobacterium phlei)
DefinitionA mycolate ester formed by esterification of (14E)-33-hydroxy-34-pentacosylpentatriacont-14-enedioic acid with the 1-OH of glycerol; produced by Mycobacterium phlei.
Last Modified8 February 2017
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC83H162O7
Net Charge0
Average Mass1272.202
Monoisotopic Mass1271.23206
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OCC(O)CO)C(O)CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C83H162O7/c1-4-6-8-10-12-14-16-18-20-22-23-24-32-35-38-41-45-49-53-57-61-65-69-73-80(83(88)89-77-79(85)76-84)81(86)74-70-66-62-58-54-50-46-42-39-36-33-30-28-26-25-27-29-31-34-37-40-43-47-51-55-59-63-67-71-75-82(87)90-78(3)72-68-64-60-56-52-48-44-21-19-17-15-13-11-9-7-5-2/h29,31,78-81,84-86H,4-28,30,32-77H2,1-3H3/b31-29+
InChIKeyNJWVKGJCEVACIU-OWWNRXNESA-N
Species of MetaboliteComponentSourceComments
Mycobacterium phlei (ncbitaxon:1771) - PubMed (27807341)
ChEBI Ontology
Outgoing Relation(s)
glycerol 1-monomycolate (C80) (Mycobacterium phlei) (CHEBI:134447) is a 1-monoglyceride (CHEBI:35759)
glycerol 1-monomycolate (C80) (Mycobacterium phlei) (CHEBI:134447) is a mycolate ester (CHEBI:74253)
IUPAC Name 
35-(2,3-dihydroxypropyl) 1-icosan-2-yl (14E)-33-hydroxy-34-pentacosylpentatriacont-14-enedioate
Synonyms  Source
glycerol MMChEBI
1-O-{(21E)-3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21-enoyl}glycerolChEBI
1-{(21E)-3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21-enoyl}glycerolChEBI
Citations