ContaminantDB: (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:23:37 UTC

Update Date

2016-11-09 01:19:28 UTC

Accession Number

CHEM032441

Identification

Common Name

(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid

Class

Small Molecule

Description

(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid is found in mushrooms. (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid is a amino acid from the basidiomycete Lactarius piperatus.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S,3's)-a-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoate	Generator
(2S,3's)-a-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid	Generator
(2S,3's)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoate	Generator
(2S,3's)-Α-amino-2-carboxy-5-oxo-1-pyrrolidinebutanoate	Generator
(2S,3's)-Α-amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid	Generator
1-(3-Amino-3-carboxypropyl)-5-oxopyrrolidine-2-carboxylate	HMDB

Chemical Formula

C₉H₁₄N₂O₅

Average Molecular Mass

230.218 g/mol

Monoisotopic Mass

230.090 g/mol

CAS Registry Number

Not Available

IUPAC Name

1-(3-amino-3-carboxypropyl)-5-oxopyrrolidine-2-carboxylic acid

Traditional Name

1-(3-amino-3-carboxypropyl)-5-oxopyrrolidine-2-carboxylic acid

SMILES

NC(CCN1C(CCC1=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H14N2O5/c10-5(8(13)14)3-4-11-6(9(15)16)1-2-7(11)12/h5-6H,1-4,10H2,(H,13,14)(H,15,16)

InChI Key

IAWKAVWGVXBNLH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline 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

Proline and derivatives

Alternative Parents

Substituents

Proline or derivatives
Alpha-amino acid
Oxoproline
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Heterocyclic fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Pyrrolidone
N-alkylpyrrolidine
2-pyrrolidone
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Amino acid
Carboxylic acid
Azacycle
Organoheterocyclic compound
Amine
Primary amine
Organic oxide
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	40.5 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-4.1	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.93 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	51.63 m³·mol⁻¹	ChemAxon
Polarizability	21.67 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	splash10-002o-9400000000-1e42b1c9544ac86f3112	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-4391000000-454c68eac7d7d7c3106f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-0019-0950000000-6ef0ace0f0bd08122a6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-1900000000-0bf629b60e69b2099d2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9400000000-f6f4a6531209ab86dc84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004r-0980000000-7d2ab7617d801dd8b989	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002r-1920000000-0bdea22dbb8dbd2990ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9300000000-793b0548ca26c3f98959	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-1290000000-53a8f6ddd36178fa6eb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9710000000-3bd214ed82017cfd084a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-dcad6efaa3b5164b6e32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-0490000000-087a4c5bff9ee9900d3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ugi-8900000000-e47e569b03178e8fc6ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9100000000-939114ead238761cb26f	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

HMDB0039110

FooDB ID

FDB018619

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

26773844

ChEBI ID

174184

PubChem Compound ID

14101166

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.

(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid (CHEM032441)

Structure for CHEM032441: (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid