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CHEBI:139056 - (2R)-2-[(1R)-1-hydroxy-16-{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid

ChEBI IDCHEBI:139056
ChEBI Name(2R)-2-[(1R)-1-hydroxy-16-{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid
Stars
ASCII Name(2R)-2-[(1R)-1-hydroxy-16-{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid
DefinitionA synthetic chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl, methoxy and methyl functions attached at position 3.
Last Modified15 November 2017
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC83H164O4
Net Charge0
Average Mass1226.221
Monoisotopic Mass1225.26296
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C83H164O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-37-43-49-55-61-67-73-80(83(85)86)81(84)74-68-62-56-50-44-38-33-36-42-48-54-60-66-72-79-76-78(79)71-65-59-53-47-41-35-31-32-39-45-51-57-63-69-75-82(87-4)77(3)70-64-58-52-46-40-34-29-22-20-18-16-14-12-10-8-6-2/h77-82,84H,5-76H2,1-4H3,(H,85,86)/t77-,78+,79-,80-,81-,82-/m1/s1
InChIKeyKNVQKEOFVZBFEU-SCBHMBFASA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(2R)-2-[(1R)-1-hydroxy-16-{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid (CHEBI:139056) is a mycolic acid analogue (CHEBI:62583)
IUPAC Name 
(2R)-2-[(1R)-1-hydroxy-16-{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid
Synonym  Source
synthetic methoxy MAChEBI
Citations