Showing metabocard for 3-Hydroxydodecanedioic acid (BMDB0000413)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:30:18 UTC
Update Date2020-04-22 15:03:28 UTC
BMDB IDBMDB0000413
Secondary Accession Numbers
  • BMDB00413
Metabolite Identification
Common Name3-Hydroxydodecanedioic acid
Description3-Hydroxydodecanedioic acid 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. Based on a literature review a small amount of articles have been published on 3-Hydroxydodecanedioic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-HydroxydodecanedioateGenerator
3-Hydroxy-dodecanedioateHMDB
Chemical FormulaC12H22O5
Average Molecular Weight246.3001
Monoisotopic Molecular Weight246.146723814
IUPAC Name3-hydroxydodecanedioic acid
Traditional Name3-hydroxydodecanedioic acid
CAS Registry Number34574-69-1
SMILES
OC(CCCCCCCCC(O)=O)CC(O)=O
InChI Identifier
InChI=1S/C12H22O5/c13-10(9-12(16)17)7-5-3-1-2-4-6-8-11(14)15/h10,13H,1-9H2,(H,14,15)(H,16,17)
InChI KeyFYVQCLGZFXHEGL-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Beta-hydroxy acid
  • Hydroxy fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.49ALOGPS
logP1.93ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)4.49ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity61.86 m³·mol⁻¹ChemAxon
Polarizability27.58 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0000413
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022029
KNApSAcK IDNot Available
Chemspider ID13628081
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5402
PubChem Compound16663321
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceSchreurs, P. H. M.; Montijn, P. P.; Hoff, S. New synthesis of trans-2-dodecene-1,12-dioic acid (traumatic acid). Recueil des Travaux Chimiques des Pays-Bas (1971), 90(12), 1331-2.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available