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CHEBI:137089 - 12-(octadecanoyloxy)octadecanoic acid

ChEBI IDCHEBI:137089
ChEBI Name12-(octadecanoyloxy)octadecanoic acid
Stars
DefinitionA fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 12-hydroxyoctadecanoic acid.
Last Modified19 May 2017
SubmitterSteve
DownloadsMolfile
FormulaC36H70O4
Net Charge0
Average Mass566.952
Monoisotopic Mass566.52741
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
InChIInChI=1S/C36H70O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-22-25-29-33-36(39)40-34(30-26-8-6-4-2)31-27-23-20-18-19-21-24-28-32-35(37)38/h34H,3-33H2,1-2H3,(H,37,38)
InChIKeyHCUIHIKPUYHKSQ-UHFFFAOYSA-N
Roles Classification
Chemical Roles:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
bacterial xenobiotic metabolite  Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
12-(octadecanoyloxy)octadecanoic acid (CHEBI:137089) has functional parent octadecanoic acid (CHEBI:28842)
12-(octadecanoyloxy)octadecanoic acid (CHEBI:137089) is a 12-hydroxyoctadecanoic acid (CHEBI:85208)
12-(octadecanoyloxy)octadecanoic acid (CHEBI:137089) is a fatty acid ester (CHEBI:35748)
12-(octadecanoyloxy)octadecanoic acid (CHEBI:137089) is a monocarboxylic acid (CHEBI:25384)
12-(octadecanoyloxy)octadecanoic acid (CHEBI:137089) is conjugate acid of 12-(octadecanoyloxy)octadecanoate (CHEBI:136330)
Incoming Relation(s)
12-(octadecanoyloxy)octadecanoate (CHEBI:136330) is conjugate base of 12-(octadecanoyloxy)octadecanoic acid (CHEBI:137089)
IUPAC Name 
12-(octadecanoyloxy)octadecanoic acid
Synonyms  Source
12-(stearoyloxy)stearic acidChEBI
12-SAHSALIPID MAPS
12-octadecanoyloxy-octadecanoic acidLIPID MAPS
FAHFA(18:0/12-O-18:0)LIPID MAPS
Manual XrefsDatabases
LMFA07011048LIPID MAPS
Registry NumbersSources
Reaxys:17355737Reaxys