Record Information
Version1.0
Creation date2015-05-07 20:51:27 UTC
Update date2019-11-26 03:22:05 UTC
Primary IDFDB031038
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-hydroxycadaverine
DescriptionN-hydroxycadaverine is also known as N-hydroxypentane-1,5-diamine or 1-amino-5-hydroxyaminopentane. N-hydroxycadaverine is soluble (in water) and an extremely weak acidic compound (based on its pKa). N-hydroxycadaverine can be found in a number of food items such as pepper (spice), pistachio, radish (variety), and tinda, which makes N-hydroxycadaverine a potential biomarker for the consumption of these food products.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
N-Hydroxypentane-1,5-diamineMetaCyc
1-amino-5-HydroxyaminopentaneMetaCyc
Predicted Properties
PropertyValueSource
Water Solubility38.4 g/LALOGPS
logP-2.2ALOGPS
logP-0.29ChemAxon
logS-0.6ALOGPS
pKa (Strongest Acidic)16.11ChemAxon
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area59.9 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.53 m³·mol⁻¹ChemAxon
Polarizability14.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H15N2O
IUPAC nameN-(5-azaniumylpentyl)hydroxylamine
InChI IdentifierInChI=1S/C5H14N2O/c6-4-2-1-3-5-7-8/h7-8H,1-6H2/p+1
InChI KeyLXKZVBUBAAGCLE-UHFFFAOYSA-O
Isomeric SMILES[NH3+]CCCCCNO
Average Molecular Weight119.187
Monoisotopic Molecular Weight119.117889531
Classification
Description Belongs to the class of organic compounds known as n-organohydroxylamines. These are organic compounds comprising the hydroxylamine functional group, with the general structure R1ON(R2)R3 (R1,R3=H, organyl; R2 = organyl).
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassN-organohydroxylamines
Direct ParentN-organohydroxylamines
Alternative Parents
Substituents
  • N-organohydroxylamine
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Amine
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-4900000000-9db5d89247a805978786Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-9100000000-95ace34baf6042036200Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-438b53c32d4f89e881b0Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
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
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference