ChemFOnt: Showing chemical card for 2-Amino-4-hydroxy-3-methylpentanoic acid (CFc000332917)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:12:31 UTC

Chemfont ID

CFc000332917

Molecule Identification

Common Name

2-Amino-4-hydroxy-3-methylpentanoic acid

Definition

L-ribo-2-amino-4-hydroxy-3-methylpentanoic acid belongs to isoleucine and derivatives class of compounds. Those are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Thus, L-ribo-2-amino-4-hydroxy-3-methylpentanoic acid is considered to be a fatty acid lipid molecule. L-ribo-2-amino-4-hydroxy-3-methylpentanoic acid is soluble (in water) and a moderately acidic compound (based on its pKa). L-ribo-2-amino-4-hydroxy-3-methylpentanoic acid can be found in herbs and spices, which makes L-ribo-2-amino-4-hydroxy-3-methylpentanoic acid a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoate	Generator
2-amino-4-Hydroxy-3-methylpentanoic acid	HMDB
D-xylo-Form	HMDB
2-Amino-4-hydroxy-3-methylpentanoate	Generator

Chemical Formula

C₆H₁₃NO₃

Average Molecular Weight

147.1723

Monoisotopic Molecular Weight

147.089543287

IUPAC Name

2-amino-4-hydroxy-3-methylpentanoic acid

Traditional Name

2-amino-4-hydroxy-3-methylpentanoic acid

CAS Registry Number

50764-07-3

SMILES

CC(O)C(C)C(N)C(O)=O

InChI Identifier

InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)

InChI Key

OSCCDBFHNMXNME-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Isoleucine and derivatives

Alternative Parents

Substituents

Isoleucine or derivatives
Alpha-amino acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Short-chain hydroxy acid
Fatty acyl
Fatty acid
1,3-aminoalcohol
Amino acid
Secondary alcohol
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0029449)
Extracellular (HMDB: HMDB0029449)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029449)

Source

Endogenous

Endogenous (HMDB: HMDB0029449)

Plant

Plant (HMDB: HMDB0029449)

Exogenous

Food

Food (HMDB: HMDB0029449)

Herb and spice

Herb

Fenugreek (FooDB: FOOD00186)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	217 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-2.9	ChemAxon
logS	0.17	ALOGPS
pKa (Strongest Acidic)	2.46	ChemAxon
pKa (Strongest Basic)	9.22	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	3	ChemAxon
Refractivity	35.74 m³·mol⁻¹	ChemAxon
Polarizability	14.98 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

314416

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Amino-4-hydroxy-3-methylpentanoic acid (CFc000332917)

MOL for CFc000332917 (2-Amino-4-hydroxy-3-methylpentanoic acid)

3D MOL for CFc000332917 (2-Amino-4-hydroxy-3-methylpentanoic acid)

3D SDF for CFc000332917 (2-Amino-4-hydroxy-3-methylpentanoic acid)

3D-SDF for CFc000332917 (2-Amino-4-hydroxy-3-methylpentanoic acid)

PDB for CFc000332917 (2-Amino-4-hydroxy-3-methylpentanoic acid)

3D PDB for CFc000332917 (2-Amino-4-hydroxy-3-methylpentanoic acid)

SMILES for CFc000332917 (2-Amino-4-hydroxy-3-methylpentanoic acid)

INCHI for CFc000332917 (2-Amino-4-hydroxy-3-methylpentanoic acid)

Structure for CFc000332917 (2-Amino-4-hydroxy-3-methylpentanoic acid)

3D Structure for CFc000332917 (2-Amino-4-hydroxy-3-methylpentanoic acid)