Showing metabocard for Adipamide (BMDB0062095)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-06-25 21:50:19 UTC
Update Date2020-03-13 17:33:36 UTC
BMDB IDBMDB0062095
Secondary Accession Numbers
  • BMDB62095
Metabolite Identification
Common NameAdipamide
Descriptionhexanediimidic acid belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. Based on a literature review very few articles have been published on hexanediimidic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
HexanediimidateGenerator
Chemical FormulaC6H12N2O2
Average Molecular Weight144.1717
Monoisotopic Molecular Weight144.089877638
IUPAC Namehexanediimidic acid
Traditional Nameadipamide
CAS Registry NumberNot Available
SMILES
OC(=N)CCCCC(O)=N
InChI Identifier
InChI=1S/C6H12N2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)
InChI KeyGVNWZKBFMFUVNX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty amides
Direct ParentFatty amides
Alternative Parents
Substituents
  • Fatty amide
  • Primary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.86ALOGPS
logP-4.8ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-0.63ChemAxon
pKa (Strongest Basic)13.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area88.16 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity58.26 m³·mol⁻¹ChemAxon
Polarizability15.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
HMDB IDHMDB0304762
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098120
KNApSAcK IDNot Available
Chemspider ID11858
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. [PubMed:23438684 ]