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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:48 UTC
Update Date2019-07-23 06:07:58 UTC
HMDB IDHMDB0031073
Secondary Accession Numbers
  • HMDB31073
Metabolite Identification
Common Name12-Methyl-13-tridecanolide
Description12-Methyl-13-tridecanolide, also known as palmitic acid, iso octyl ester or 6-methylheptyl palmitate, belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 12-Methyl-13-tridecanolide is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 12-methyl-13-tridecanolide has been detected, but not quantified in, a few different foods, such as fats and oils, green vegetables, and herbs and spices. This could make 12-methyl-13-tridecanolide a potential biomarker for the consumption of these foods.
Structure
Data?1563862078
Synonyms
ValueSource
13-Methyloxacyclotetradecan-2-oneHMDB
6-Methylheptyl palmitateHMDB
Hexadecanoic acid isooctyl esterHMDB
Isooctyl palmitateHMDB
Palmitic acid, iso octyl esterHMDB
Palmitic acid, isooctyl esterHMDB
Palmitic acid, isooctyl ester (8ci)HMDB
12-Methyl-13-tridecanolideMeSH
Chemical FormulaC14H26O2
Average Molecular Weight226.355
Monoisotopic Molecular Weight226.193280076
IUPAC Name13-methyl-1-oxacyclotetradecan-2-one
Traditional Name13-methyl-1-oxacyclotetradecan-2-one
CAS Registry Number57092-32-7
SMILES
CC1CCCCCCCCCCC(=O)OC1
InChI Identifier
InChI=1S/C14H26O2/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)16-12-13/h13H,2-12H2,1H3
InChI KeyNFNWPPOMMYDNFQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolides and analogues
Sub ClassNot Available
Direct ParentMacrolides and analogues
Alternative Parents
Substituents
  • Macrolide
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0022 g/LALOGPS
logP5.11ALOGPS
logP4.52ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity66.19 m³·mol⁻¹ChemAxon
Polarizability27.32 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-0090000000-3e613a4e3ee483f835c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0490000000-93461da5c527af4eb174Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0059-5920000000-aa8ad53f9e81bf9634b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9600000000-b1ba001f63012f51ee62Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190000000-111b06f049da8545f2beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-6930000000-e38885c70f8be6bb87dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9600000000-62afa8d730a813003524Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003075
KNApSAcK IDNot Available
Chemspider ID465738
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound534607
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .