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Record Information
Version1.0
Creation date2011-09-21 00:09:11 UTC
Update date2015-10-09 22:29:50 UTC
Primary IDFDB022148
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDodecanedioic acid
DescriptionDodecanedioic acid is a dicarboxylic acid which is water soluble and involves in a metabolic pathway intermediate to those of lipids and carbohydrates. (PMID 9591306). Dodecanedioid acid is an indicator of hepatic carnitine palmitoyltransferase I (CPT IA) deficiency. CPT IA deficiency is characterized by hypoketotic dicarboxylic aciduria with high urinary levels of dodecanedioic acid. This C12 dicarboxylic aciduria suggests that carnitine palmitoyltransferase I may play a role in the uptake of long-chain dicarboxylic acids by mitochondria after their initial shortening by beta-oxidation in peroxisomes. (PMID: 16146704) [HMDB]
CAS Number693-23-2
Structure
Thumb
Synonyms
SynonymSource
1,10-Decanedicarboxylic acidChEBI
1,10-DicarboxydecaneChEBI
1,12-Dodecanedioic acidChEBI
Decamethylenedicarboxylic acidChEBI
1,10-DecanedicarboxylateGenerator
1,12-DodecanedioateGenerator
DecamethylenedicarboxylateGenerator
DodecanedioateGenerator
Corfree m 2HMDB
N-Dodecane-a,W-dioateHMDB
N-Dodecane-a,W-dioic acidHMDB
N-DodecanedioateHMDB
N-Dodecanedioic acidHMDB
SL-AHHMDB
Dodecandioic acidHMDB
Dodecanedioic acid, sodium saltHMDB
Corfree M 2hmdb
n-Dodecane-a,w-dioatehmdb
n-Dodecane-a,w-dioic acidhmdb
n-Dodecanedioatehmdb
n-Dodecanedioic acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP2.86ALOGPS
logP3.16ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)4.65ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity60.34 m³·mol⁻¹ChemAxon
Polarizability26.85 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H22O4
IUPAC namedodecanedioic acid
InChI IdentifierInChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
InChI KeyTVIDDXQYHWJXFK-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CCCCCCCCCCC(O)=O
Average Molecular Weight230.3007
Monoisotopic Molecular Weight230.151809192
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
  • 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
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDodecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-7900000000-5d432fd0276ce4197d37Spectrum
Predicted GC-MSDodecanedioic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dr-9761000000-56eb65520fb862c7708dSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)splash10-004i-0090000000-f724dd88b6f8e6a9df94Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-03di-1490000000-a72724c97d823b0074a4Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-0imi-9070000000-fa07f2a12f8348b346f6Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-004i-0090000000-c199a4bd96cfdc048490Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-01t9-0090000000-6505db3e7e746817a6dfSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-03xr-0690000000-56354fe558248a04d44aSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negativesplash10-02t9-2950000000-dd8e5e957076afb6f92eSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negativesplash10-004i-9000000000-47f5de4e079211673925Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-0090000000-c199a4bd96cfdc048490Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-01t9-0090000000-ef2f6d7d8f208f75e585Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-03xr-0690000000-56354fe558248a04d44aSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-02t9-2950000000-dd8e5e957076afb6f92eSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-47f5de4e079211673925Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-0390000000-3459b535817428e62815Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03yr-1930000000-90b7ee2c8ff59e744fe2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9800000000-2eb31cabfac17468bb18Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190000000-318a28847b6f7ea593d3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-0390000000-6eebd7cb7ac16fb6b4b3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9310000000-cb68f38e9dc18d2470d4Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
2D NMR[1H,13C] 2D NMR SpectrumSpectrum
ChemSpider ID12213
ChEMBL IDCHEMBL3182356
KEGG Compound IDC02678
Pubchem Compound ID12736
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00623
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH 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