ChemFOnt: Showing chemical card for 1-(gamma-Glutamylamino)cyclopropanecarboxylic acid (CFc000012882)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:05 UTC

Chemfont ID

CFc000012882

Molecule Identification

Common Name

1-(gamma-Glutamylamino)cyclopropanecarboxylic acid

Definition

1-(gamma-Glutamylamino)cyclopropanecarboxylic acid is found in garden tomato. 1-(gamma-Glutamylamino)cyclopropanecarboxylic acid is isolated from tomato fruit (Lycopersicon esculentum

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(g-Glutamylamino)cyclopropanecarboxylate	Generator
1-(g-Glutamylamino)cyclopropanecarboxylic acid	Generator
1-(gamma-Glutamylamino)cyclopropanecarboxylate	Generator
1-(Γ-glutamylamino)cyclopropanecarboxylate	Generator
1-(Γ-glutamylamino)cyclopropanecarboxylic acid	Generator
1-[(4-Amino-4-carboxy-1-hydroxybutylidene)amino]cyclopropane-1-carboxylate	Generator

Chemical Formula

C₉H₁₄N₂O₅

Average Molecular Weight

230.2179

Monoisotopic Molecular Weight

230.090271568

IUPAC Name

1-(4-amino-4-carboxybutanamido)cyclopropane-1-carboxylic acid

Traditional Name

1-(4-amino-4-carboxybutanamido)cyclopropane-1-carboxylic acid

CAS Registry Number

171437-78-8

SMILES

NC(CCC(=O)NC1(CC1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H14N2O5/c10-5(7(13)14)1-2-6(12)11-9(3-4-9)8(15)16/h5H,1-4,10H2,(H,11,12)(H,13,14)(H,15,16)

InChI Key

FQRKFJSYMKRNGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Gamma-glutamyl alpha-amino acid
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid
Alpha-amino acid or derivatives
Cyclopropanecarboxylic acid
Cyclopropanecarboxylic acid or derivatives
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acid
Fatty acyl
Amino acid
Carboxamide group
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxylic acid
Hydrocarbon derivative
Amine
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Primary aliphatic amine
Carbonyl group
Organic oxide
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031701)
Cytoplasm (HMDB: HMDB0031701)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031701)

Source

Endogenous

Endogenous (HMDB: HMDB0031701)

Plant

Plant (HMDB: HMDB0031701)

Exogenous

Food

Food (HMDB: HMDB0031701)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Exogenous (HMDB: HMDB0031701)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	16.6 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-3.7	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	51.34 m³·mol⁻¹	ChemAxon
Polarizability	21.92 Å³	ChemAxon
Number of Rings	1	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

HMDB0031701

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008364

KNApSAcK ID

Not Available

Chemspider ID

21376064

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751184

PDB ID

Not Available

ChEBI ID

174181

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-(gamma-Glutamylamino)cyclopropanecarboxylic acid (CFc000012882)

MOL for CFc000012882 (1-(gamma-Glutamylamino)cyclopropanecarboxylic acid)

3D MOL for CFc000012882 (1-(gamma-Glutamylamino)cyclopropanecarboxylic acid)

3D SDF for CFc000012882 (1-(gamma-Glutamylamino)cyclopropanecarboxylic acid)

3D-SDF for CFc000012882 (1-(gamma-Glutamylamino)cyclopropanecarboxylic acid)

PDB for CFc000012882 (1-(gamma-Glutamylamino)cyclopropanecarboxylic acid)

3D PDB for CFc000012882 (1-(gamma-Glutamylamino)cyclopropanecarboxylic acid)

SMILES for CFc000012882 (1-(gamma-Glutamylamino)cyclopropanecarboxylic acid)

INCHI for CFc000012882 (1-(gamma-Glutamylamino)cyclopropanecarboxylic acid)

Structure for CFc000012882 (1-(gamma-Glutamylamino)cyclopropanecarboxylic acid)

3D Structure for CFc000012882 (1-(gamma-Glutamylamino)cyclopropanecarboxylic acid)