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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:33:50 UTC
Update Date2022-03-07 02:55:16 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. Based on a literature review a small amount of articles have been published on Traumatin.
Structure
Data?1589559781
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, MeSH
Delta10-OdaHMDB, MeSH
Traumatic half aldehydeHMDB
TraumatinChEBI
(10E)-12-Oxo-10-dodecenoic acidHMDB
12-Oxo-trans-10-dodecenoic acidHMDB
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
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
  • 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
Physiological effect
Disposition
Biological locationRoute of exposureSource
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point65 - 66 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility144.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+156.3131661259
DarkChem[M-H]-153.42631661259
DeepCCS[M+H]+154.01930932474
DeepCCS[M-H]-151.25830932474
DeepCCS[M-2H]-187.76330932474
DeepCCS[M+Na]+163.42530932474
AllCCS[M+H]+150.232859911
AllCCS[M+H-H2O]+146.732859911
AllCCS[M+NH4]+153.532859911
AllCCS[M+Na]+154.532859911
AllCCS[M-H]-154.532859911
AllCCS[M+Na-2H]-155.632859911
AllCCS[M+HCOO]-156.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TraumatinOC(=O)CCCCCCCC\C=C\C=O3018.3Standard polar33892256
TraumatinOC(=O)CCCCCCCC\C=C\C=O1739.6Standard non polar33892256
TraumatinOC(=O)CCCCCCCC\C=C\C=O1832.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Traumatin,1TMS,isomer #1C[Si](C)(C)OC(=O)CCCCCCCC/C=C/C=O1926.5Semi standard non polar33892256
Traumatin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCC/C=C/C=O2160.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Traumatin GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9800000000-e91d63cf99240043eabc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Traumatin GC-MS (1 TMS) - 70eV, Positivesplash10-01b9-6910000000-8c26fbae7ce390a0e8042017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Traumatin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Traumatin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Traumatin 10V, Positive-QTOFsplash10-01ot-0940000000-8e002e2aca49fd6b8a3c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Traumatin 20V, Positive-QTOFsplash10-00kb-3910000000-9748676f4f3e0badfac02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Traumatin 40V, Positive-QTOFsplash10-0a4i-9300000000-ee8bde2ddb5026f542f22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Traumatin 10V, Negative-QTOFsplash10-03di-0290000000-7a8e70d96d3e2962c74f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Traumatin 20V, Negative-QTOFsplash10-03di-2970000000-372427e004604dc033662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Traumatin 40V, Negative-QTOFsplash10-052f-9300000000-761606c9fc574656db492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Traumatin 10V, Positive-QTOFsplash10-01qj-8900000000-39aedd2ba2890f28a6a22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Traumatin 20V, Positive-QTOFsplash10-05o1-9200000000-3db4964eaf1caf8c0eef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Traumatin 40V, Positive-QTOFsplash10-067m-9100000000-50d6ca18c0f4e02570272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Traumatin 10V, Negative-QTOFsplash10-03di-0490000000-0033b395c6682de7d6222021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Traumatin 20V, Negative-QTOFsplash10-01ox-1920000000-d2d633059230ac30dbd92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Traumatin 40V, Negative-QTOFsplash10-0a4l-9300000000-65097d7812fc894903e22021-09-22Wishart LabView Spectrum
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
FooDB IDFDB000515
KNApSAcK IDC00058170
Chemspider ID4472314
KEGG Compound IDC16309
BioCyc ID12-OXO-TRANS-10-DODECENOATE
BiGG IDNot Available
Wikipedia LinkTraumatin
METLIN IDNot Available
PubChem Compound5312889
PDB IDNot Available
ChEBI ID19144
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1859861
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.