Record Information
Version1.0
Creation date2020-04-03 16:30:44 UTC
Update date2020-04-03 16:30:45 UTC
Primary IDFDB098106
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name13-Methylmyristic acid
Description13-Methylmyristic acid, also known as iso-C15 or 13-methyl-tetradecansaeure, 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. 13-Methylmyristic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
13-Methyl tetradecanoic acidChEBI
13-Methyl-tetradecansaeureChEBI
13-MTDChEBI
15:0 IsoChEBI
I-15:0ChEBI
I-C15:0ChEBI
Iso-C15ChEBI
Iso-C15:0ChEBI
Isopentadecylic acidChEBI
13-Methyl tetradecanoateGenerator
IsopentadecylateGenerator
13-MethylmyristateGenerator
13-Methylmyristic acidChEBI
IsopentadecanoateGenerator
Isopentadecanoic acidPhytoBank
Subtilopentadecanoic acidPhytoBank
FA(i-15:0)PhytoBank
Predicted Properties
PropertyValueSource
Water Solubility0.00058 g/LALOGPS
logP6.51ALOGPS
logP5.65ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity72.43 m³·mol⁻¹ChemAxon
Polarizability31.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H30O2
IUPAC name13-methyltetradecanoic acid
InChI IdentifierInChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
InChI KeyZOCYQVNGROEVLU-UHFFFAOYSA-N
Isomeric SMILESCC(C)CCCCCCCCCCCC(O)=O
Average Molecular Weight242.3975
Monoisotopic Molecular Weight242.224580204
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
  • 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
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS13-Methylmyristic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9600000000-a718ed235f2631063da8Spectrum
Predicted GC-MS13-Methylmyristic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-009g-9320000000-6a18eca59cfac93266a6Spectrum
Predicted GC-MS13-Methylmyristic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS13-Methylmyristic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-014i-9710000000-e3d7a1db60fb66bff22eSpectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-d7b6b48ef4c331d95ffdSpectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-00ks-9110000000-f8193f5742236c576546Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0190000000-cca32e42a47e4b696f39Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6s-5940000000-950ebd059677b7af6c41Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9400000000-4308827b5d89a05c4536Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0190000000-214214f0712a28c66f80Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006y-1390000000-f61a6f9acd473642362dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9410000000-e06e5492b24b5354ab88Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-054o-9550000000-98c55c104aed0a745d59Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9100000000-87a8de746318939dfa31Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-2eb615c00de79998c7ecSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-38dfb1258573b0d6c7ffSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-0090000000-9f1b3b56d33c0058b2b5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9410000000-454d1761d4f34777e667Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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