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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:33:50 UTC
Update Date2018-03-12 22:08:47 UTC
HMDB IDHMDB0037326
Secondary Accession Numbers
  • HMDB37326
Metabolite Identification
Common NameTraumatin
DescriptionTraumatin, also known as 12-oxo-10t-12:1 or delta(10)-oda, 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. Thus, traumatin is considered to be a fatty acid lipid molecule. Traumatin exists as a solid and is considered to be practically insoluble (in water) and relatively neutral. Traumatin has been primarily detected in urine. Within the cell, traumatin is primarily located in the membrane (predicted from logP), cytoplasm and adiposome. Traumatin can be biosynthesized from trans-10-dodecenoic acid. Outside of the human body, traumatin can be found in a number of food items such as lemon thyme, carrot, quinoa, and cabbage. This makes traumatin a potential biomarker for the consumption of these food products.
Structure
Thumb
Synonyms
ValueSource
(10E)-12-Oxododecenoic acidChEBI
(e)-12-Oxododec-10-enoic acidChEBI
12-oxo-(e)-10-Dodecenoic acidChEBI
12-oxo-10E-Dodecenoic acidChEBI
12-oxo-10t-12:1ChEBI
12-oxo-10t-C12:1ChEBI
12-oxo-Dodec-10t-enoic acidChEBI
12-oxo-Dodec-10t-ensaeureChEBI
12-oxo-trans-Dodec-10-enoic acidChEBI
Delta(10)-ODAChEBI
(10E)-12-OxododecenoateGenerator
(e)-12-Oxododec-10-enoateGenerator
12-oxo-(e)-10-DodecenoateGenerator
12-oxo-10E-DodecenoateGenerator
12-oxo-Dodec-10t-enoateGenerator
12-oxo-trans-Dodec-10-enoateGenerator
δ(10)-odaGenerator
(10E)-12-Oxododec-10-enoic acidHMDB
(e)-12-oxo-10-Dodecanoic acidHMDB
12-oxo-(e)-10-Dodecanoic acidHMDB
12-oxo-10(e)-Dodecenoic acidHMDB
Delta10-OdaHMDB
Traumatic half aldehydeHMDB
Chemical FormulaC12H20O3
Average Molecular Weight212.2854
Monoisotopic Molecular Weight212.141244506
IUPAC Name(10E)-12-oxododec-10-enoic acid
Traditional Nametraumatin
CAS Registry Number65410-38-0
SMILES
OC(=O)CCCCCCCC\C=C\C=O
InChI Identifier
InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/b9-7+
InChI KeyINMKWUNQKOWGEZ-VQHVLOKHSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Straight chain fatty acid
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • 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:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point65 - 66 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.054 g/LALOGPS
logP3.77ALOGPS
logP3ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)5.02ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity60.51 m³·mol⁻¹ChemAxon
Polarizability25.05 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-014l-9800000000-e91d63cf99240043eabcView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-01b9-6910000000-8c26fbae7ce390a0e804View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-0940000000-8e002e2aca49fd6b8a3cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-3910000000-9748676f4f3e0badfac0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9300000000-ee8bde2ddb5026f542f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0290000000-7a8e70d96d3e2962c74fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2970000000-372427e004604dc03366View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9300000000-761606c9fc574656db49View in MoNA
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016346
KNApSAcK IDNot Available
Chemspider ID4472314
KEGG Compound IDC16309
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTraumatin
METLIN IDNot Available
PubChem Compound5312889
PDB IDNot Available
ChEBI ID19144
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.