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CHEBI:77820 - glucose 6-monomycolate (C80)

ChEBI IDCHEBI:77820
ChEBI Nameglucose 6-monomycolate (C80)
Stars
DefinitionA mycolate ester formed by esterification of (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosanylhexapentaconta-20,35-dienoic acid with the 6-OH of D-glucose. (C80 is the average tail length of a reported naturally occurring range of 72-86 carbon atoms.)
Last Modified9 August 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC86H166O8
Net Charge0
Average Mass1328.266
Monoisotopic Mass1327.25827
SMILESCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C86H166O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-57-59-61-63-65-67-69-71-73-75-77-80(87)79(85(91)93-78-81-82(88)83(89)84(90)86(92)94-81)76-74-72-70-68-66-64-62-60-58-56-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,49-50,79-84,86-90,92H,3-33,36-48,51-78H2,1-2H3/b35-34-,50-49-/t79-,80-,81-,82-,83+,84-,86?/m1/s1
InChIKeyUZBLVFFCIZOXHU-AUSPVBCUSA-N
ChEBI Ontology
Outgoing Relation(s)
glucose 6-monomycolate (C80) (CHEBI:77820) has functional parent D-glucopyranose (CHEBI:4167)
glucose 6-monomycolate (C80) (CHEBI:77820) is a mycolate ester (CHEBI:74253)
IUPAC Name 
6-O-[(2R,3R,20Z,35Z)-3-hydroxy-2-tetracosanylhexapentaconta-20,35-dienoyl]-D-glucopyranose
Synonym  Source
C80 GMM (2R,3R)ChEBI
Citations