Showing Compound 5-Aminopentanoic acid (FDB023151)

Record Information

Version

1.0

Creation date

2011-09-21 00:25:24 UTC

Update date

2019-11-26 03:21:07 UTC

Primary ID

FDB023151

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

5-Aminopentanoic acid

Description

5-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 exists in all living organisms, ranging from bacteria to humans. 5-Aminopentanoic acid has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and milk (cow). This could make 5-aminopentanoic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 5-Aminopentanoic acid.

CAS Number

660-88-8

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
5-Amino-N-valeric acid	ChEBI
5-Aminopentanoate	ChEBI
5-Aminovaleric acid	ChEBI
DANVA	ChEBI
delta-Amino-N-valeric acid	ChEBI
delta-Aminovaleric acid	ChEBI
5-Amino-N-valerate	Generator
5-Aminovalerate	Generator
delta-Amino-N-valerate	Generator
Δ-amino-N-valerate	Generator
Δ-amino-N-valeric acid	Generator
delta-Aminovalerate	Generator
Δ-aminovalerate	Generator
Δ-aminovaleric acid	Generator
5-Aminovaleric acid hydrochloride	MeSH
5-Aminopentanoic acid	KEGG
5-Amino-pentanoate	Generator, HMDB
delta-Amino-n-valerate	hmdb
delta-Amino-n-valeric acid	hmdb

Predicted Properties

Property	Value	Source
Water Solubility	206 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-2.4	ChemAxon
logS	0.24	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	30.06 m³·mol⁻¹	ChemAxon
Polarizability	12.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C5H11NO2

IUPAC name

5-aminopentanoic acid

InChI Identifier

InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)

InChI Key

JJMDCOVWQOJGCB-UHFFFAOYSA-N

Isomeric SMILES

NCCCCC(O)=O

Average Molecular Weight

117.1463

Monoisotopic Molecular Weight

117.078978601

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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Delta 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 Framework

Aliphatic acyclic compounds

External Descriptors

omega-amino fatty acid (CHEBI:15887 )
delta-amino acid (CHEBI:15887 )
Amino fatty acids (C00431 )
Amino fatty acids (LMFA01100040 )

Ontology

Endogenous

Biological:

Microbe:

Corynebacterium:

Corynebacterium glutamicum

Biological location:

Organ and components:

Liver

Subcellular:

Cytoplasm

Biofluid and excreta:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	5-Aminopentanoic acid, non-derivatized, GC-MS Spectrum	splash10-00di-1900000000-37b43ab4ca79d55eaf25	Spectrum
GC-MS	5-Aminopentanoic acid, 3 TMS, GC-MS Spectrum	splash10-00fr-3910000000-9345963250dd5bb94624	Spectrum
GC-MS	5-Aminopentanoic acid, non-derivatized, GC-MS Spectrum	splash10-0536-9000000000-5adf6445ea3955b657bd	Spectrum
GC-MS	5-Aminopentanoic acid, non-derivatized, GC-MS Spectrum	splash10-00di-0910000000-74bd5c8746b39b3c0420	Spectrum
GC-MS	5-Aminopentanoic acid, non-derivatized, GC-MS Spectrum	splash10-00di-1900000000-37b43ab4ca79d55eaf25	Spectrum
GC-MS	5-Aminopentanoic acid, non-derivatized, GC-MS Spectrum	splash10-00fr-3910000000-9345963250dd5bb94624	Spectrum
GC-MS	5-Aminopentanoic acid, non-derivatized, GC-MS Spectrum	splash10-00di-1900000000-f11968cc499179c1c6dc	Spectrum
GC-MS	5-Aminopentanoic acid, non-derivatized, GC-MS Spectrum	splash10-00dr-4900000000-3ea14dbac57e0143438f	Spectrum
GC-MS	5-Aminopentanoic acid, non-derivatized, GC-MS Spectrum	splash10-0fe0-4920000000-3f3f703bde631395004a	Spectrum
Predicted GC-MS	5-Aminopentanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9000000000-4e782590c46224696321	Spectrum
Predicted GC-MS	5-Aminopentanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fk9-9700000000-88ec0b1d4be9919f59a4	Spectrum
Predicted GC-MS	5-Aminopentanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Aminopentanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0udi-1900000000-2defcb7a4884b3297cac	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0f89-9500000000-5fd8b1ba2492405b08ef	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0gb9-3900000000-0afcdbe5370c811ffcaa	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-014i-0900000000-7ac1f98cc9b9752a76d6	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-014i-0900000000-f5c899766b4d912df5ce	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-014i-0900000000-5e5ee374be357b4e26a4	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-0gb9-0900000000-969dd1eb59619aa0cf7a	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-0zfr-9700000000-fe04f26630dfb11c0ca0	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-0a4i-9000000000-fe2ccbb2c7e8d2912ff5	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-0a4i-9000000000-58e7344ed5410bdb1ae7	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-0a4i-9000000000-3f1c0f186d2397481f21	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-0udi-1900000000-17b2a3b2a8a744b197fc	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-014i-0900000000-dfd5e0188b9d032c50c5	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014i-0900000000-7ac1f98cc9b9752a76d6	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014i-0900000000-f5c899766b4d912df5ce	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014i-0900000000-5e5ee374be357b4e26a4	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-014i-0900000000-dfd5e0188b9d032c50c5	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0gb9-0900000000-969dd1eb59619aa0cf7a	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0zfr-9700000000-fe04f26630dfb11c0ca0	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-2900000000-36fcf52a7600d383116c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zgi-9600000000-e0d24cc72e765633ef93	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-177c4dd0230c5c481274	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-4900000000-50c9e3e40bbc639d1f2e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ba-9500000000-f55ea028ca0fae6c620b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-83bf020782f77c2d4ef7	2017-09-01	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C00431

Pubchem Compound ID

138

Pubchem Substance ID

Not Available

ChEBI ID

15887

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB03355

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 5-Aminopentanoic acid (FDB023151)

Structure for FDB023151 (5-Aminopentanoic acid)