ChemFOnt: Showing chemical card for 2-amino-6-hydroxyhexanoic acid (CFc000123372)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:49:03 UTC

Chemfont ID

CFc000123372

Molecule Identification

Common Name

2-amino-6-hydroxyhexanoic acid

Definition

2-amino-6-hydroxyhexanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-amino-6-oxohexanoic acid. It is generated by Carbonyl reductase [NADPH] 1 (P16152) enzyme via an aldehyde-reduction reaction. This aldehyde-reduction occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-6-hydroxyhexanoate	Generator
epsilon-Hydroxynorleucine	MeSH
epsilon-Hydroxynorleucine, (DL)-isomer	MeSH
epsilon-Hydroxynorleucine, (L)-isomer	MeSH
alpha-Amino-epsilon-hydroxycaproic acid	MeSH
2-Amino-6-hydroxycaproic acid	MeSH
6-Hydroxy-2-aminocaproic acid	MeSH
HACA CPD	MeSH

Chemical Formula

C₆H₁₃NO₃

Average Molecular Weight

147.174

Monoisotopic Molecular Weight

147.089543283

IUPAC Name

2-amino-6-hydroxyhexanoic acid

Traditional Name

6-hydroxy-L-norleucine

CAS Registry Number

None

SMILES

NC(CCCCO)C(O)=O

InChI Identifier

InChI=1S/C6H13NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,1-4,7H2,(H,9,10)

InChI Key

OLUWXTFAPJJWPL-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 hydroxy acid
Medium-chain fatty acid
Amino fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0142963)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	101 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-2.9	ChemAxon
logS	-0.16	ALOGPS
pKa (Strongest Acidic)	2.46	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	36.15 m³·mol⁻¹	ChemAxon
Polarizability	15.53 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

HMDB0142963

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093397

KNApSAcK ID

Not Available

Chemspider ID

203578

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

233487

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-amino-6-hydroxyhexanoic acid (CFc000123372)

MOL for CFc000123372 (2-amino-6-hydroxyhexanoic acid)

3D MOL for CFc000123372 (2-amino-6-hydroxyhexanoic acid)

3D SDF for CFc000123372 (2-amino-6-hydroxyhexanoic acid)

3D-SDF for CFc000123372 (2-amino-6-hydroxyhexanoic acid)

PDB for CFc000123372 (2-amino-6-hydroxyhexanoic acid)

3D PDB for CFc000123372 (2-amino-6-hydroxyhexanoic acid)

SMILES for CFc000123372 (2-amino-6-hydroxyhexanoic acid)

INCHI for CFc000123372 (2-amino-6-hydroxyhexanoic acid)

Structure for CFc000123372 (2-amino-6-hydroxyhexanoic acid)

3D Structure for CFc000123372 (2-amino-6-hydroxyhexanoic acid)