ChemFOnt: Showing chemical card for 2,6-diaminohexanoic acid (CFc000123303)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:48:56 UTC

Chemfont ID

CFc000123303

Molecule Identification

Common Name

2,6-diaminohexanoic acid

Definition

2,6-diaminohexanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 6-{[({[(4as,5as,6s,12as)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}-2-aminohexanoic acid. It is generated by cyp2b6 and cyp3a4 enzymes via a n-dealkylation-of-acyclic-secondary-amines reaction. This n-dealkylation-of-acyclic-secondary-amines occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
alpha,epsilon-Diaminocaproic acid	ChEBI
K	ChEBI
LYS	ChEBI
Lysin	ChEBI
a,epsilon-Diaminocaproate	Generator
a,epsilon-Diaminocaproic acid	Generator
alpha,epsilon-Diaminocaproate	Generator
Α,epsilon-diaminocaproate	Generator
Α,epsilon-diaminocaproic acid	Generator
2,6-Diaminohexanoate	Generator

Chemical Formula

C₆H₁₄N₂O₂

Average Molecular Weight

146.19

Monoisotopic Molecular Weight

146.105527699

IUPAC Name

2,6-diaminohexanoic acid

Traditional Name

lysine

CAS Registry Number

None

SMILES

NCCCCC(N)C(O)=O

InChI Identifier

InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)

InChI Key

KDXKERNSBIXSRK-UHFFFAOYSA-N

Chemical Taxonomy

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 acid
Fatty acyl
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Organic oxygen compound
Amine
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alpha-amino acid (CHEBI:25094 )
diamino acid (CHEBI:25094 )

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0142894)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	105 g/L	ALOGPS
logP	-3.8	ALOGPS
logP	-3.2	ChemAxon
logS	-0.14	ALOGPS
pKa (Strongest Acidic)	2.74	ChemAxon
pKa (Strongest Basic)	10.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.34 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	37.81 m³·mol⁻¹	ChemAxon
Polarizability	15.99 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

External Links

HMDB ID

HMDB0142894

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C16440

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lysine

METLIN ID

Not Available

PubChem Compound

866

PDB ID

Not Available

ChEBI ID

25094

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,6-diaminohexanoic acid (CFc000123303)

MOL for CFc000123303 (2,6-diaminohexanoic acid)

3D MOL for CFc000123303 (2,6-diaminohexanoic acid)

3D SDF for CFc000123303 (2,6-diaminohexanoic acid)

3D-SDF for CFc000123303 (2,6-diaminohexanoic acid)

PDB for CFc000123303 (2,6-diaminohexanoic acid)

3D PDB for CFc000123303 (2,6-diaminohexanoic acid)

SMILES for CFc000123303 (2,6-diaminohexanoic acid)

INCHI for CFc000123303 (2,6-diaminohexanoic acid)

Structure for CFc000123303 (2,6-diaminohexanoic acid)

3D Structure for CFc000123303 (2,6-diaminohexanoic acid)