THAUMATIN (CHEM007652)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:28:37 UTC
Update Date2016-11-09 01:13:38 UTC
Accession NumberCHEM007652
Identification
Common NameTHAUMATIN
ClassSmall Molecule
DescriptionA monounsaturated fatty acid comprising dodecanoic acid having a trans-double bond at the 10-position and a 12-oxo group.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
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 Mass212.285 g/mol
Monoisotopic Mass212.141 g/mol
CAS Registry Number53850-34-3
IUPAC Name(10E)-12-oxododec-10-enoic acid
Traditional Nametraumatin
SMILESOC(=O)CCCCCCCC\C=C\C=O
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9800000000-e91d63cf99240043eabcSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-01b9-6910000000-8c26fbae7ce390a0e804Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-0940000000-8e002e2aca49fd6b8a3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-3910000000-9748676f4f3e0badfac0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9300000000-ee8bde2ddb5026f542f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0290000000-7a8e70d96d3e2962c74fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2970000000-372427e004604dc03366Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9300000000-761606c9fc574656db49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01qj-8900000000-39aedd2ba2890f28a6a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o1-9200000000-3db4964eaf1caf8c0eefSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-067m-9100000000-50d6ca18c0f4e0257027Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0490000000-0033b395c6682de7d622Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-1920000000-d2d633059230ac30dbd9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9300000000-65097d7812fc894903e2Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0037326
FooDB IDFDB000515
Phenol Explorer IDNot Available
KNApSAcK IDC00058170
BiGG IDNot Available
BioCyc ID12-OXO-TRANS-10-DODECENOATE
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkTraumatin
Chemspider ID4472314
ChEBI ID19144
PubChem Compound ID5312889
Kegg Compound IDC16309
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16660762
2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
3. 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.
4. 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.
5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
6. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
7. The lipid handbook with CD-ROM