Record Information
Version1.0
Creation date2011-09-21 00:25:24 UTC
Update date2019-11-26 03:21:07 UTC
Primary IDFDB023151
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Aminopentanoic acid
Description5-Aminopentanoic acid, also known as 5-aminopentanoate or 5-aminovaleric acid, belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom. 5-Aminopentanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 5-Aminopentanoic acid exists in all living organisms, ranging from bacteria to humans. 5-Aminopentanoic acid has been detected, but not quantified in, milk (cow). This could make 5-aminopentanoic acid a potential biomarker for the consumption of these foods.
CAS Number660-88-8
Structure
Thumb
Synonyms
SynonymSource
5-Amino-N-valeric acidChEBI
5-AminopentanoateChEBI
5-Aminovaleric acidChEBI
DANVAChEBI
delta-Amino-N-valeric acidChEBI
delta-Aminovaleric acidChEBI
5-Amino-N-valerateGenerator
5-AminovalerateGenerator
delta-Amino-N-valerateGenerator
Δ-amino-N-valerateGenerator
Δ-amino-N-valeric acidGenerator
delta-AminovalerateGenerator
Δ-aminovalerateGenerator
Δ-aminovaleric acidGenerator
5-Aminovaleric acid hydrochlorideHMDB
5-Amino-pentanoateHMDB
5-Aminopentanoic acidKEGG
delta-Amino-n-valeratehmdb
delta-Amino-n-valeric acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility206 g/LALOGPS
logP-2.8ALOGPS
logP-2.4ChemAxon
logS0.24ALOGPS
pKa (Strongest Acidic)4.65ChemAxon
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity30.06 m³·mol⁻¹ChemAxon
Polarizability12.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H11NO2
IUPAC name5-aminopentanoic acid
InChI IdentifierInChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
InChI KeyJJMDCOVWQOJGCB-UHFFFAOYSA-N
Isomeric SMILESNCCCCC(O)=O
Average Molecular Weight117.1463
Monoisotopic Molecular Weight117.078978601
Classification
Description Belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDelta amino acids and derivatives
Alternative Parents
Substituents
  • Delta amino acid or derivatives
  • Straight chain fatty acid
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Source:

Biological location:

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-MS
TypeDescriptionSplash KeyView
GC-MS5-Aminopentanoic acid, non-derivatized, GC-MS Spectrumsplash10-00di-1900000000-37b43ab4ca79d55eaf25Spectrum
GC-MS5-Aminopentanoic acid, 3 TMS, GC-MS Spectrumsplash10-00fr-3910000000-9345963250dd5bb94624Spectrum
GC-MS5-Aminopentanoic acid, non-derivatized, GC-MS Spectrumsplash10-0536-9000000000-5adf6445ea3955b657bdSpectrum
GC-MS5-Aminopentanoic acid, non-derivatized, GC-MS Spectrumsplash10-00di-0910000000-74bd5c8746b39b3c0420Spectrum
GC-MS5-Aminopentanoic acid, non-derivatized, GC-MS Spectrumsplash10-00di-1900000000-37b43ab4ca79d55eaf25Spectrum
GC-MS5-Aminopentanoic acid, non-derivatized, GC-MS Spectrumsplash10-00fr-3910000000-9345963250dd5bb94624Spectrum
GC-MS5-Aminopentanoic acid, non-derivatized, GC-MS Spectrumsplash10-00di-1900000000-f11968cc499179c1c6dcSpectrum
GC-MS5-Aminopentanoic acid, non-derivatized, GC-MS Spectrumsplash10-00dr-4900000000-3ea14dbac57e0143438fSpectrum
GC-MS5-Aminopentanoic acid, non-derivatized, GC-MS Spectrumsplash10-0fe0-4920000000-3f3f703bde631395004aSpectrum
Predicted GC-MS5-Aminopentanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9000000000-4e782590c46224696321Spectrum
Predicted GC-MS5-Aminopentanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fk9-9700000000-88ec0b1d4be9919f59a4Spectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0udi-1900000000-2defcb7a4884b3297cacSpectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0f89-9500000000-5fd8b1ba2492405b08efSpectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0gb9-3900000000-0afcdbe5370c811ffcaaSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-014i-0900000000-7ac1f98cc9b9752a76d6Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-014i-0900000000-f5c899766b4d912df5ceSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-014i-0900000000-5e5ee374be357b4e26a4Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-0gb9-0900000000-969dd1eb59619aa0cf7aSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-0zfr-9700000000-fe04f26630dfb11c0ca0Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-0a4i-9000000000-fe2ccbb2c7e8d2912ff5Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-0a4i-9000000000-58e7344ed5410bdb1ae7Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-0a4i-9000000000-3f1c0f186d2397481f21Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positivesplash10-0udi-1900000000-17b2a3b2a8a744b197fcSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negativesplash10-014i-0900000000-dfd5e0188b9d032c50c5Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-014i-0900000000-7ac1f98cc9b9752a76d6Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-014i-0900000000-f5c899766b4d912df5ceSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-014i-0900000000-5e5ee374be357b4e26a4Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-014i-0900000000-dfd5e0188b9d032c50c5Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0gb9-0900000000-969dd1eb59619aa0cf7aSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0zfr-9700000000-fe04f26630dfb11c0ca0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2900000000-36fcf52a7600d383116cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zgi-9600000000-e0d24cc72e765633ef93Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-177c4dd0230c5c481274Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-4900000000-50c9e3e40bbc639d1f2eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ba-9500000000-f55ea028ca0fae6c620bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-83bf020782f77c2d4ef7Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
2D NMR[1H,13C] 2D NMR SpectrumSpectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC00431
Pubchem Compound ID138
Pubchem Substance IDNot Available
ChEBI ID15887
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03355
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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference