Showing Compound L-2-Amino-6-oxohexanoic acid (FDB010644)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:14 UTC

Update date

2019-11-26 03:03:56 UTC

Primary ID

FDB010644

Secondary Accession Numbers

FDB022519

Chemical Information

FooDB Name

L-2-Amino-6-oxohexanoic acid

Description

Allysine, also known as 6-oxonorleucine, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Allysine exists in all eukaryotes, ranging from yeast to plants to humans. Based on a literature review very few articles have been published on Allysine.

CAS Number

1962-83-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2S)-2-amino-6-Oxohexanoate	HMDB
(2S)-2-amino-6-Oxohexanoic acid	HMDB
2-Amino-5-formylvalerate	Generator
2-Amino-5-formylvaleric acid	ChEBI
2-Amino-6-oxohexanoic acid; L-form	db_source
2-amino-Hexanedioate	HMDB
2-amino-Hexanedioic acid	HMDB
2-amino-Hexanedioic acid semialdhyde	HMDB
2-Aminoadipate 6-semialdehyde	ChEBI
2-Aminoadipate semialdehyde	HMDB

Showing 1 to 10 of 36 entries

Predicted Properties

Property	Value	Source
Water Solubility	49.4 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-2.9	ChemAxon
logS	-0.47	ALOGPS
pKa (Strongest Acidic)	2.25	ChemAxon
pKa (Strongest Basic)	9.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.39 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	34.96 m³·mol⁻¹	ChemAxon
Polarizability	14.59 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

C6H11NO3

IUPAC name

2-amino-6-oxohexanoic acid

InChI Identifier

InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)

InChI Key

GFXYTQPNNXGICT-UHFFFAOYSA-N

Isomeric SMILES

NC(CCCC=O)C(O)=O

Average Molecular Weight

145.1564

Monoisotopic Molecular Weight

145.073893223

Classification

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
Alpha-hydrogen aldehyde
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Aldehyde
Primary amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

non-proteinogenic alpha-amino acid (CHEBI:17027 )

Ontology

Endogenous

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 49.65%; H 7.64%; N 9.65%; O 33.07%	DFC
Melting Point	Not Available
Optical Rotation	[a]25D -5.1 (c, 3 in H2O) (ca. 90% pure)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	L-2-Amino-6-oxohexanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9100000000-e7c5c166681ba0316b25	Spectrum
Predicted GC-MS	L-2-Amino-6-oxohexanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-8910000000-8fb215d3dd09e5553352	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ufs-2900000000-cc3c3ade4cefc6b57880	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-9700000000-1f5f0f3378ed80283ec8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9000000000-dd87ab890dceec9e01cb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-5623b839bf292d641b92	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-4900000000-7473bdea5b2f626515f1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-12c42805d877e4f712b6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-6900000000-d34f08b905440e7d7964	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-684e25a1d77f85cbfa55	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4r-9000000000-96069f1c2588457b97ce	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004l-0900000000-06ca102489283c43f7e6	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-054o-2900000000-46f0e454239e803a8554	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-3fc953bdebc8fddb25d1	2021-10-21	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

FKS59-C:FKS48-Y

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

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Food	Content Range	Average	Reference

Anatidae	Expected but not quantified	Not Available	HMDB
Beefalo	Expected but not quantified	Not Available	HMDB
Bison	Expected but not quantified	Not Available	HMDB
Buffalo	Expected but not quantified	Not Available	HMDB
Cattle (Beef, Veal)	Expected but not quantified	Not Available	HMDB
Chicken	Expected but not quantified	Not Available	HMDB
Columbidae (Dove, Pigeon)	Expected but not quantified	Not Available	HMDB
Deer	Expected but not quantified	Not Available	HMDB
Domestic goat	Expected but not quantified	Not Available	HMDB
Domestic pig	Expected but not quantified	Not Available	HMDB