Record Information
Version1.0
Creation date2010-04-08 22:05:38 UTC
Update date2019-11-26 02:58:26 UTC
Primary IDFDB003074
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name12-Methyltridecanoic acid
Description12-Methyltridecanoic acid, also known as 12-methyltridecancarbonsaeure or aseanostatin P1, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a significant number of articles have been published on 12-Methyltridecanoic acid.
CAS Number2724-57-4
Structure
Thumb
Synonyms
SynonymSource
12-MethyltridecancarbonsaeureChEBI
12-MethyltridecansaeureChEBI
12-Methyltridecylic acidChEBI
Aseanostatin P1ChEBI
C14:0 IsoChEBI
I14:0ChEBI
Iso-14:0ChEBI
Iso-C14:0ChEBI
12-MethyltridecylateGenerator
12-MethyltridecanoateGenerator
(+)-Isomyristic acidHMDB
12-Methyl-tridecanoic acidHMDB
Aseonostatin P1HMDB
Isomyristic acidHMDB
Tridecanoic acid, 12-methylHMDB
IsomyristateGenerator
12-Methyltridecanoic acidMeSH
(+)-isomyristic acidbiospider
12-methyltridecylic acidbiospider
Tridecanoic acid, 12-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.0016 g/LALOGPS
logP5.85ALOGPS
logP5.21ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity67.83 m³·mol⁻¹ChemAxon
Polarizability29.83 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H28O2
IUPAC name12-methyltridecanoic acid
InChI IdentifierInChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)
InChI KeyYYVJAABUJYRQJO-UHFFFAOYSA-N
Isomeric SMILESCC(C)CCCCCCCCCCC(O)=O
Average Molecular Weight228.3709
Monoisotopic Molecular Weight228.20893014
Classification
Description Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Methyl-branched fatty acid
  • Branched fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.63%; H 12.36%; O 14.01%DFC
Melting PointMp 53°DFC
Boiling PointBp2 158°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data[neutral] lmax 0 (end) (e ) (MeOH) (Derep)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS12-Methyltridecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9500000000-839ccb6bca0a7a59e9b2Spectrum
Predicted GC-MS12-Methyltridecanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-007c-9320000000-0a589e054c5fec724012Spectrum
Predicted GC-MS12-Methyltridecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-0390000000-1fcb69c0123c1901f41cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07f0-6930000000-b3ad5a5834a3f3d78d38Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9200000000-9e5ec634573d94de1d69Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190000000-1315617aee32334d628dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-2590000000-c120ca42c76ed366125fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9400000000-0c6f93c1481625c12735Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0551-9220000000-b69014cc16607fc02cfcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9000000000-31221aa1256e3fc4788fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-f7d444420e9e1aa2f49bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-729bd19938497f4fbd31Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0190000000-0aa51681227ab1202dc2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9410000000-3ea7d0051e92c594d5a2Spectrum
NMRNot Available
ChemSpider ID453842
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID520298
Pubchem Substance IDNot Available
ChEBI ID43722
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31072
CRC / DFC (Dictionary of Food Compounds) IDCQM40-V:CQM40-V
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference