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Showing Compound Isopalmitic acid (FDB003070)

Record Information
Version1.0
Creation date2010-04-08 22:05:38 UTC
Update date2019-11-26 02:58:25 UTC
Primary IDFDB003070
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsopalmitic acid
DescriptionIsopalmitic acid, also known as isopalmitate, 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 Isopalmitic acid.
CAS Number4669-02-7
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.00026 g/LALOGPS
logP7.04ALOGPS
logP6.1ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity77.03 m³·mol⁻¹ChemAxon
Polarizability34.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H32O2
IUPAC name14-methylpentadecanoic acid
InChI IdentifierInChI=1S/C16H32O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)
InChI KeyZONJATNKKGGVSU-UHFFFAOYSA-N
Isomeric SMILESCC(C)CCCCCCCCCCCCC(O)=O
Average Molecular Weight256.4241
Monoisotopic Molecular Weight256.240230268
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
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSIsopalmitic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9510000000-0d06bf46220ef14e0bcfSpectrum
Predicted GC-MSIsopalmitic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01y6-9330000000-5b3e93f280ae71ac6255Spectrum
Predicted GC-MSIsopalmitic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-ee7714d6cd5a622bb73c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0190000000-d5a6c38eea9fffffe17d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0002-5940000000-33bf33d9792bf8201f7e2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0190000000-33d807f3cab7056ed9252016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bti-6980000000-0a8e71b9f000705649362016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9500000000-348a5914e488834ee8962016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-64b91bef636787fb8a822016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1090000000-53943f08df2971d688662016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9320000000-a46de522dbb50d5bff3d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-9437efc32cf6544653e12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0090000000-9a2057664dde47a0e7dd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9410000000-5b9357da386b83b3dc982021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-6590000000-89791213cc212a7ebbcf2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9200000000-58a774bcd6fa17984c912021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-587bbbd8bcbc7e16ff2a2021-09-25View Spectrum
NMRNot Available
ChemSpider ID33331
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID36247
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31068
CRC / DFC (Dictionary of Food Compounds) IDCQL85-H:CQL85-H
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
Processing...
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