Record Information
Version1.0
Creation date2010-04-08 22:07:11 UTC
Update date2018-01-25 19:36:32 UTC
Primary IDFDB006541
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTraumatinic acid
DescriptionTraumatinic acid, also known as dodec-2-enedioic acid or 2e-dodecenedioate, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Thus, traumatinic acid is considered to be a fatty acid lipid molecule. Traumatinic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Traumatinic acid can be found in common bean, which makes traumatinic acid a potential biomarker for the consumption of this food product. Traumatinic acid can be found primarily in blood and urine.
CAS Number6402-36-4
Structure
Thumb
Synonyms
SynonymSource
(2E)-Dodecenedioic acidChEBI
2E-Dodecenedioic acidChEBI
Dodec-2-enedioic acidChEBI
trans-2-Dodecenedioic acidChEBI
(2E)-DodecenedioateGenerator
2E-DodecenedioateGenerator
Dodec-2-enedioateGenerator
trans-2-DodecenedioateGenerator
TraumatateGenerator
(Z)-2-DodecenedioateHMDB
(Z)-2-Dodecenedioic acidHMDB
1-Decene-1,10-dicarboxylic acidHMDB
2-DodecendioateHMDB
2-Dodecendioic acidHMDB
2-DodecenedioateHMDB
2-Dodecenedioic acidHMDB
Dodec-2C-enedioateHMDB
Dodec-2C-enedioic acidHMDB
Dodec-2t-enedioateHMDB
Dodec-2t-enedioic acidHMDB
DodecanedioateHMDB
Dodecanedioic acidHMDB
Dodecanedioic acid-2-eneHMDB
trans-TraumatateHMDB
trans-Traumatic acidHMDB
2-Dodecene-1,12-dicarboxylic acidHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP2.96ALOGPS
logP3.16ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)4.72ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity61.44 m³·mol⁻¹ChemAxon
Polarizability26.06 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H20O4
IUPAC name(2E)-dodec-2-enedioic acid
InChI IdentifierInChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
InChI KeyMAZWDMBCPDUFDJ-VQHVLOKHSA-N
Isomeric SMILESOC(=O)CCCCCCCC\C=C\C(O)=O
Average Molecular Weight228.2848
Monoisotopic Molecular Weight228.136159128
Classification
Description belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Unsaturated fatty acid
  • Dicarboxylic 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
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0159-5900000000-68484d0dfe58678792f6View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00ei-5690000000-d4e9dc447f5e9cb32627View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)splash10-000i-0390000000-fbdef4f440546733d6ffView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-0ars-8940000000-030825564cd79acdb5d1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-0a4i-8900000000-f51c2f9058d1c10dd143View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-0390000000-2a8c785591aec8fbb5a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-040r-1940000000-63519f2dee20f2bb486eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059l-9400000000-efca9114ed7b26dac71cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190000000-07c0b0dbe35c52bd096aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0390000000-4887cde057ee3c2d60aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9410000000-5f7fb26b05524072cccbView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
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) IDCPX95-L:CPX96-M
EAFUS IDNot Available
Dr. Duke IDTRAUMATINIC-ACID
BIGG IDNot Available
KNApSAcK IDNot Available
HET 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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).