ChemFOnt: Showing chemical card for L-2-Amino-3-methylenehexanoic acid (CFc000011623)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:59:26 UTC

Chemfont ID

CFc000011623

Molecule Identification

Common Name

L-2-Amino-3-methylenehexanoic acid

Definition

L-2-Amino-3-methylenehexanoic acid is found in mushrooms. L-2-Amino-3-methylenehexanoic acid is found in carpophores of Amanita vaginata (grisette

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
L-2-Amino-3-methylenehexanoate	Generator
2-Amino-3-methylidenehexanoate	HMDB

Chemical Formula

C₇H₁₃NO₂

Average Molecular Weight

143.1836

Monoisotopic Molecular Weight

143.094628665

IUPAC Name

2-amino-3-methylidenehexanoic acid

Traditional Name

2-amino-3-methylidenehexanoic acid

CAS Registry Number

29784-96-1

SMILES

CCCC(=C)C(N)C(O)=O

InChI Identifier

InChI=1S/C7H13NO2/c1-3-4-5(2)6(8)7(9)10/h6H,2-4,8H2,1H3,(H,9,10)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030410)
Cytoplasm (HMDB: HMDB0030410)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030410)

Source

Endogenous

Endogenous (HMDB: HMDB0030410)

Plant

Plant (HMDB: HMDB0030410)

Exogenous

Food

Food (HMDB: HMDB0030410)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0030410)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	66.4 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-1.3	ChemAxon
logS	-0.33	ALOGPS
pKa (Strongest Acidic)	2.7	ChemAxon
pKa (Strongest Basic)	9	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	38.4 m³·mol⁻¹	ChemAxon
Polarizability	15.29 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

HMDB0030410

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002272

KNApSAcK ID

Not Available

Chemspider ID

35013193

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76223581

PDB ID

Not Available

ChEBI ID

172308

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for L-2-Amino-3-methylenehexanoic acid (CFc000011623)

MOL for CFc000011623 (L-2-Amino-3-methylenehexanoic acid)

3D MOL for CFc000011623 (L-2-Amino-3-methylenehexanoic acid)

3D SDF for CFc000011623 (L-2-Amino-3-methylenehexanoic acid)

3D-SDF for CFc000011623 (L-2-Amino-3-methylenehexanoic acid)

PDB for CFc000011623 (L-2-Amino-3-methylenehexanoic acid)

3D PDB for CFc000011623 (L-2-Amino-3-methylenehexanoic acid)

SMILES for CFc000011623 (L-2-Amino-3-methylenehexanoic acid)

INCHI for CFc000011623 (L-2-Amino-3-methylenehexanoic acid)

Structure for CFc000011623 (L-2-Amino-3-methylenehexanoic acid)

3D Structure for CFc000011623 (L-2-Amino-3-methylenehexanoic acid)