Showing metabocard for Traumatic acid (BMDB0000933)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:38:47 UTC
Update Date2020-04-22 15:06:01 UTC
BMDB IDBMDB0000933
Secondary Accession Numbers
  • BMDB00933
Metabolite Identification
Common NameTraumatic acid
DescriptionTraumatic acid, also known as 2E-dodecenedioate or traumatate, 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. Based on a literature review a significant number of articles have been published on Traumatic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(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
Chemical FormulaC12H20O4
Average Molecular Weight228.2848
Monoisotopic Molecular Weight228.136159128
IUPAC Name(2E)-dodec-2-enedioic acid
Traditional Nametraumatic acid
CAS Registry Number6402-36-4
SMILES
OC(=O)CCCCCCCC\C=C\C(O)=O
InChI Identifier
InChI=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
Chemical Taxonomy
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
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point165.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-2790000000-6a9dfdfdc43b0043ae3cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aba-9200000000-bee5de3ec350f5d43097View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9200000000-6ae6163d2fc55c7e8485View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190000000-1996bc83b0b363681936View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0690000000-a5211c27585596869352View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052g-9500000000-a09d1e00399ea0525370View in MoNA
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Not AvailableView in JSpectraViewer
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CD3OD, experimental)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0000933
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB006541
KNApSAcK IDNot Available
Chemspider ID4446155
KEGG Compound IDC16308
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTraumatic acid
METLIN ID5882
PubChem Compound5283028
PDB IDNot Available
ChEBI ID545687
References
Synthesis ReferenceDupont, G.; Dulou, R.; Quantin, P. Polycarboxylic acids and their derivatives. (1952), FR 1018186 19521229 CAN 52:6571 AN 1958:6571
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available