ContaminantDB: L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 00:29:41 UTC

Update Date

2016-11-09 01:18:42 UTC

Accession Number

CHEM028487

Identification

Common Name

L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid

Class

Small Molecule

Description

L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid is found in fruits. L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid is isolated from seeds of Blighia sapida (akee apple

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
L-trans-a-Amino-2-carboxycyclopropaneacetate	Generator
L-trans-a-Amino-2-carboxycyclopropaneacetic acid	Generator
L-trans-alpha-Amino-2-carboxycyclopropaneacetate	Generator
L-trans-Α-amino-2-carboxycyclopropaneacetate	Generator
L-trans-Α-amino-2-carboxycyclopropaneacetic acid	Generator
L-CCG-I	HMDB, MeSH
L-CCG-II	MeSH, HMDB
(alpha-Carboxycyclopropyl)glycine, (1R-(1alpha(s*),2alpha))-isomer	MeSH, HMDB
(alpha-Carboxycyclopropyl)glycine, (1R-(1alpha(s*),2beta))-isomer	MeSH, HMDB
3,4-Cyclopropylglutamate	MeSH, HMDB
L-2-(Carboxypropyl)glycine	MeSH, HMDB
alpha-(Carboxycyclopropyl)glycine	MeSH, HMDB
(alpha-Carboxycyclopropyl)glycine	MeSH, HMDB
(alpha-Carboxycyclopropyl)glycine, (1S-(1alpha(r*),2alpha))-isomer	MeSH, HMDB
(alpha-Carboxycyclopropyl)glycine, (1S-(1alpha(r*),2beta))-isomer	MeSH, HMDB
2-(Carboxycyclopropyl)glycine	MeSH, HMDB
L-CCG III	MeSH, HMDB
2-[Amino(carboxy)methyl]cyclopropane-1-carboxylate	Generator
CCPG	MeSH

Chemical Formula

C₆H₉NO₄

Average Molecular Mass

159.140 g/mol

Monoisotopic Mass

159.053 g/mol

CAS Registry Number

117857-93-9

IUPAC Name

2-[amino(carboxy)methyl]cyclopropane-1-carboxylic acid

Traditional Name

2-[amino(carboxy)methyl]cyclopropane-1-carboxylic acid

SMILES

NC(C1CC1C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H9NO4/c7-4(6(10)11)2-1-3(2)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)

InChI Key

GZOVEPYOCJWRFC-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
Cyclopropanecarboxylic acid
Cyclopropanecarboxylic acid or derivatives
Dicarboxylic acid or derivatives
Amino acid
Carboxylic acid
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	82.8 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-3.2	ChemAxon
logS	-0.28	ALOGPS
pKa (Strongest Acidic)	1.8	ChemAxon
pKa (Strongest Basic)	9.58	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.62 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	33.93 m³·mol⁻¹	ChemAxon
Polarizability	14.52 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vo-9200000000-e4d4e2f531562b6c6894	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-000i-5910000000-bea7ed5375bb776431db	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-3900000000-576334df064ead9d4b9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03xs-9500000000-f04e9ec316ed4a67e955	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-9000000000-c6ad56d0702bcc7bd73a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-1900000000-c8d6ae7f8a0d370c31c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08mi-8900000000-b9eebda15bd751ae323b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00du-9100000000-bc5e955f03f86c90e29a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06r2-5900000000-fa3643f80b3c80057dbb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ot-9700000000-fffedc5377b18df1bc5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-636fb8a0b726698fb76f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03xs-9700000000-c2c7679ad75ba9e94088	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-9000000000-31aa9dd51d7ed72e4b43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-3b9f37911a668ca0bf32	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0034442

FooDB ID

FDB012849

Phenol Explorer ID

Not Available

KNApSAcK ID

C00054453

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

1233

ChEBI ID

173420

PubChem Compound ID

1271

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid (CHEM028487)

Structure for CHEM028487: L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid