Record Information
Version1.0
Creation date2011-09-21 00:20:10 UTC
Update date2015-10-09 22:31:46 UTC
Primary IDFDB022822
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name12-Hydroxydodecanoic acid
Description12-hydroxydodecanoic acid is the substrate of the human glutathione-dependent formaldehyde dehydrogenase (EC1.1.1.1) . The enzyme that catalyzes the conversion of alcohols to aldehydes is a zinc-containing dimeric enzyme responsible for the oxidation of long-chain alcohols and omega-hydroxy fatty acids. (OMIM) The human glutathione-dependent formaldehyde dehydrogenase is unique among the structurally studied members of the alcohol dehydrogenase family in that it follows a random bi kinetic mechanism forming a binary complex, and a ternary complex with NAD+. (PMID 12196016) [HMDB]
CAS Number505-95-3
Structure
Thumb
Synonyms
SynonymSource
12-Hydroxy lauric acidChEBI
2-Hydroxy-dodecanoic acidChEBI
Omega-hydroxy lauric acidChEBI
Omega-hydroxydodecanoic acidChEBI
Omega-OH dodecanoic acidChEBI
Omega-OH lauric acidChEBI
12-Hydroxy laateGenerator
12-Hydroxy laic acidGenerator
2-Hydroxy-dodecanoateGenerator
Omega-hydroxy laateGenerator
Omega-hydroxy laic acidGenerator
Omega-hydroxydodecanoateGenerator
Omega-OH dodecanoateGenerator
Omega-OH laateGenerator
Omega-OH laic acidGenerator
12-HydroxydodecanoateGenerator
12-HydroxylaurateHMDB
12-Hydroxylauric acidHMDB, MeSH
Omega hydroxy dodecanoateHMDB
Omega hydroxy dodecanoic acidHMDB
Omega-hydroxylauric acidMeSH, HMDB
12-Hydroxydodecanoic acidChEBI
SabinateGenerator, HMDB
omega hydroxy dodecanoatehmdb
omega hydroxy dodecanoic acidhmdb
omega-Hydroxydodecanoatehmdb
omega-Hydroxydodecanoic acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP3.5ALOGPS
logP3.04ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity60.61 m³·mol⁻¹ChemAxon
Polarizability26.85 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H24O3
IUPAC name12-hydroxydodecanoic acid
InChI IdentifierInChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)
InChI KeyZDHCZVWCTKTBRY-UHFFFAOYSA-N
Isomeric SMILESOCCCCCCCCCCCC(O)=O
Average Molecular Weight216.3172
Monoisotopic Molecular Weight216.172544634
Classification
Description Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassMedium-chain hydroxy acids and derivatives
Direct ParentMedium-chain hydroxy acids and derivatives
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Straight chain fatty acid
  • Fatty acyl
  • Fatty acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

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
GC-MS12-Hydroxydodecanoic acid, non-derivatized, GC-MS Spectrumsplash10-053v-9100000000-a92cb682b3bdad87a6b8Spectrum
GC-MS12-Hydroxydodecanoic acid, non-derivatized, GC-MS Spectrumsplash10-000t-9600000000-80739833ebc1d91a8f41Spectrum
GC-MS12-Hydroxydodecanoic acid, non-derivatized, GC-MS Spectrumsplash10-053v-9100000000-a92cb682b3bdad87a6b8Spectrum
GC-MS12-Hydroxydodecanoic acid, non-derivatized, GC-MS Spectrumsplash10-000t-9600000000-80739833ebc1d91a8f41Spectrum
Predicted GC-MS12-Hydroxydodecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-8900000000-cca19c514cbd27e8ceb0Spectrum
Predicted GC-MS12-Hydroxydodecanoic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9661000000-4b85552e5625e377c6baSpectrum
Predicted GC-MS12-Hydroxydodecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-014i-1790000000-86939bdc2617444c93912012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-897a99eb6e667c5ecef12021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-bf2f637495ab7368ab082021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001i-9500000000-8b9aea66eb0e0ded6c6b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-9dcbfcf4beef873ee06a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-014i-0190000000-472d75ec2602139f5cc62021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a59-9200000000-6ad7fc879c5d723218a02021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0910000000-844a5190b2e310ec626f2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-1900000000-499d158a0890694b2f7d2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07gv-9600000000-cc905025c302321c2c332015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0790000000-ba75e81dad07b4533bfa2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-1920000000-64041ca2f1e9970c6e5e2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4m-9600000000-2c68993598743f556da62015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0190000000-9d7bab7f261095aca2802021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-2890000000-c7f539a275c9a02bb82b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9400000000-276cebbd2318c8b4ae1d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0671-9410000000-b1c59c70e8e4ae8d9b2f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-9100000000-b3eb89584383f43928512021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-c3285b34ced442e30df52021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CD3OD, experimental)Spectrum
ChemSpider ID71366
ChEMBL IDCHEMBL55068
KEGG Compound IDC08317
Pubchem Compound ID79034
Pubchem Substance IDNot Available
ChEBI ID10616
Phenol-Explorer IDNot Available
DrugBank IDDB03704
HMDB IDHMDB02059
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET ID12H
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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference