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CHEBI:59240 - phthiocerol A

ChEBI IDCHEBI:59240
ChEBI Namephthiocerol A
Stars
DefinitionA lipid-based glycol consisting of (3S,4R)-3-methoxy-4-methylnonacosane having (9R)- and (11S)-hydroxy substituents; a characteristic constituent of the waxes of tubercule bacilli.
Last Modified23 February 2022
SubmitterSteve
DownloadsMolfile
FormulaC31H64O3
Net Charge0
Average Mass484.850
Monoisotopic Mass484.48555
SMILESCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCC[C@@H](C)[C@H](CC)OC
InChIInChI=1S/C31H64O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(32)27-30(33)26-23-22-24-28(3)31(6-2)34-4/h28-33H,5-27H2,1-4H3/t28-,29+,30-,31+/m1/s1
InChIKeyHLQGVSDAPGNBGG-ITGKQZKFSA-N
Roles Classification
Biological Role:
epitope  The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds.
ChEBI Ontology
Outgoing Relation(s)
phthiocerol A (CHEBI:59240) has role epitope (CHEBI:53000)
phthiocerol A (CHEBI:59240) is a glycol (CHEBI:13643)
phthiocerol A (CHEBI:59240) is a phthiocerol derivatives (CHEBI:189847)
Incoming Relation(s)
phenolic phthiocerol (CHEBI:59237) has parent hydride phthiocerol A (CHEBI:59240)
IUPAC Name 
(3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol
Manual XrefsDatabases
LMFA05000692LIPID MAPS
Citations