Showing metabocard for trans-Tetra-dec-2-enoic acid (LMDB00797)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-07-30 18:20:01 UTC
Update Date2016-07-30 18:20:02 UTC
LmdbLMDB00797
Secondary Accession NumbersNone
Metabolite Identification
Common Nametrans-Tetra-dec-2-enoic acid
Descriptiontrans-Tetra-dec-2-enoic acid, also known as 14:1, N-12 trans or (e)-2-tetradecenoic acid, 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 small amount of articles have been published on trans-Tetra-dec-2-enoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(e)-2-Tetradecenoic acidChEBI
(e)-Tetradec-2-enoic acidChEBI
1-Tridecenylcarboxylic acidChEBI
14:1, N-12 transChEBI
Acide trans-2-tetradecenoiqueChEBI
Acido trans-2-tetradecenoicoChEBI
C14:1, N-12 transChEBI
trans-2-TetradecensaeureChEBI
trans-Tetradec-2-enoic acidChEBI
(e)-2-TetradecenoateGenerator
(e)-Tetradec-2-enoateGenerator
1-TridecenylcarboxylateGenerator
trans-Tetradec-2-enoateGenerator
trans-Tetra-dec-2-enoateGenerator
2-Tetradecenoic acid, (e)-isomerMeSH, HMDB
2-Tetradecenoic acidMeSH
Chemical FormulaC14H26O2
Average Molecular Weight226.355
Monoisotopic Molecular Weight226.193280076
IUPAC Name(2E)-tetradec-2-enoic acid
Traditional Nametrans-2-tetradecenoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCC\C=C\C(O)=O
InChI Identifier
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)/b13-12+
InChI KeyIBYFOBGPNPINBU-OUKQBFOZSA-N
Chemical Taxonomy
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
  • Unsaturated fatty acid
  • Straight chain 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
StatusExpected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
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
logP6.17ALOGPS
logP5.37ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)5.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity68.97 m³·mol⁻¹ChemAxon
Polarizability29.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052o-9710000000-1295693a380b8d139c98Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05fr-9440000000-057fabc556ddc345eae7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0390000000-8648e931777c9a5c5dcfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-067i-4920000000-dfcd6f40c74f0a3f3394Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9400000000-58f5bf2295db48d81eb2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190000000-3b8875fdd5df7ef23b0bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-1590000000-5c4ed7bac134834ca7eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054o-9510000000-3a4c6af1ba3e9176494aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053s-9310000000-7771c4f27382737df69fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0apj-9100000000-9b593eda971ef5e331d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05nf-9000000000-fdfcdfc5312f7d8dbf3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190000000-24bf27cf445fed874023Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0190000000-0cf4ac2a167d7022f37cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9510000000-26689ffe91d993c43c6fSpectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue LocationsNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0010732
FooDB IDFDB027879
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4445865
ChEBI ID37271
PubChem Compound ID5282738
Kegg Compound IDNot Available
YMDB IDYMDB16214
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available