Showing metabocard for 1,11-Undecanedicarboxylic acid (BMDB0002327)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:54:05 UTC
Update Date2020-04-22 15:10:39 UTC
BMDB IDBMDB0002327
Secondary Accession Numbers
  • BMDB02327
Metabolite Identification
Common Name1,11-Undecanedicarboxylic acid
Description1,11-Undecanedicarboxylic acid, also known as 1,13-tridecanedioic acid or brassilic acid, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a small amount of articles have been published on 1,11-Undecanedicarboxylic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,13-Tridecanedioic acidChEBI
Brassilic acidChEBI
Brassylic acidChEBI
Undecane-1,11-dicarboxylic acidChEBI
1,13-TridecanedioateGenerator
BrassilateGenerator
BrassylateGenerator
Undecane-1,11-dicarboxylateGenerator
1,11-UndecanedicarboxylateGenerator
TridecanedioateHMDB
Tridecanedioic acidHMDB, MeSH
Tridecanedioic acid, monosodium saltMeSH, HMDB
Tridecanedioic acid, disodium saltMeSH, HMDB
1,11-Undecanedicarboxylic acidChEBI
Chemical FormulaC13H24O4
Average Molecular Weight244.3273
Monoisotopic Molecular Weight244.167459256
IUPAC Nametridecanedioic acid
Traditional Namebrassylic acid
CAS Registry Number505-52-2
SMILES
OC(=O)CCCCCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
InChI KeyDXNCZXXFRKPEPY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-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
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point111 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.5 mg/mL at 21 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.31ALOGPS
logP3.6ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)4.65ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity64.95 m³·mol⁻¹ChemAxon
Polarizability28.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002327
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022963
KNApSAcK IDNot Available
Chemspider ID10026
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6622
PubChem Compound10458
PDB IDNot Available
ChEBI ID73718
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available