Showing metabocard for Adipic acid (BMDB0000448)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:30:54 UTC
Update Date2020-05-11 22:27:59 UTC
BMDB IDBMDB0000448
Secondary Accession Numbers
  • BMDB00448
Metabolite Identification
Common NameAdipic acid
DescriptionAdipic acid, also known as adipate or hexanedioate, 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. Based on a literature review a significant number of articles have been published on Adipic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,4-Butanedicarboxylic acidChEBI
1,6-Hexanedioic acidChEBI
Adipinic acidChEBI
AdipinsaeureChEBI
e 355ChEBI
e-355ChEBI
e355ChEBI
INS no. 355ChEBI
HexanedioateKegg
Hexan-1,6-dicarboxylateKegg
1,4-ButanedicarboxylateGenerator
1,6-HexanedioateGenerator
AdipinateGenerator
Hexanedioic acidGenerator
Hexan-1,6-dicarboxylic acidGenerator
AdipateGenerator
AcifloctinHMDB
AcinettenHMDB
Adi-pureHMDB
AdilactettenHMDB
Kyselina adipovaHMDB
Molten adipateHMDB
Molten adipic acidHMDB
Adipic acid, calcium saltHMDB
Adipic acid, disodium saltHMDB
Sodium adipateHMDB
Adipic acid, cu(+2) saltHMDB
Adipic acid, cu(+2) salt (1:1)HMDB
Adipic acid, diammonium saltHMDB
Adipic acid, sodium saltHMDB
Adipic acid, cu saltHMDB
Adipic acid, potassium saltHMDB
Ammonium adipateHMDB
Magnesium adipateHMDB
Adipic acid, MG salt (1:1)HMDB
Adipic acid, monoammonium saltHMDB
Adipic acid, nickel saltHMDB
Diammonium adipateHMDB
Adipic acidKEGG
Chemical FormulaC6H10O4
Average Molecular Weight146.1412
Monoisotopic Molecular Weight146.057908808
IUPAC Namehexanedioic acid
Traditional Nameadipic acid
CAS Registry Number124-04-9
SMILES
OC(=O)CCCCC(O)=O
InChI Identifier
InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChI KeyWNLRTRBMVRJNCN-UHFFFAOYSA-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
  • 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
StatusDetected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point151 - 154 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility30.8 mg/mL at 34 °CNot Available
LogP0.08HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
logP0.13ALOGPS
logP0.49ChemAxon
logS-0.66ALOGPS
pKa (Strongest Acidic)3.92ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity32.74 m³·mol⁻¹ChemAxon
Polarizability14.24 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
Biospecimen Locations
  • Kidney
  • Liver
  • Ruminal Fluid
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
KidneyExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
LiverExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Ruminal FluidDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0000448
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008309
KNApSAcK IDC00001178
Chemspider ID191
KEGG Compound IDC06104
BioCyc IDADIPATE
BiGG IDNot Available
Wikipedia LinkAdipic_acid
METLIN ID115
PubChem Compound196
PDB IDNot Available
ChEBI ID30832
References
Synthesis ReferenceSaito, Kenji. Recovery of adipic acid. Jpn. Kokai Tokkyo Koho (1976), 5 pp.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available