ContaminantDB: Proline

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:30:33 UTC

Update Date

2016-10-28 10:03:11 UTC

Accession Number

CHEM017641

Identification

Common Name

Proline

Class

Small Molecule

Description

An alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2.

Contaminant Sources

Cosmetic Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
DL-Proline	ChEBI
Hpro	ChEBI
Prolin	ChEBI
Prolina	ChEBI
Pyrrolidine-2-carboxylic acid	ChEBI
Pyrrolidine-2-carboxylate	Generator
L-Proline	MeSH
L Proline	MeSH

Chemical Formula

C₅H₉NO₂

Average Molecular Mass

115.131 g/mol

Monoisotopic Mass

115.063 g/mol

CAS Registry Number

609-36-9

IUPAC Name

pyrrolidine-2-carboxylic acid

Traditional Name

proline

SMILES

OC(=O)C1CCCN1

InChI Identifier

InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)

InChI Key

ONIBWKKTOPOVIA-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
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine
Amino acid
Azacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboxylic acid
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

pyrrolidines (CHEBI:26271 )
alpha-amino acid (CHEBI:26271 )

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	365 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-2.6	ChemAxon
logS	0.5	ALOGPS
pKa (Strongest Acidic)	1.94	ChemAxon
pKa (Strongest Basic)	11.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	28.06 m³·mol⁻¹	ChemAxon
Polarizability	11.54 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
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-000f-1910000000-b8957703cfe144c9ad7b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9000000000-7dd244dbf0508fe182ff	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 (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-00di-9100000000-a6bbffba8116bbdc5a94	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 70V, Positive	splash10-00xr-9400000000-8bbbdcc46ff61a5ac426	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-01b9-8900000000-504c896ab454f1d6fcf8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-014i-4900000000-b961d92566bf15c6cc1f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 65V, Positive	splash10-00xr-9700000000-fc663594a67062eb0452	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 85V, Positive	splash10-00di-9100000000-4b4cba41642e3cc79527	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00di-9300000000-392c18e3d993f397b2e0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Positive	splash10-014i-3900000000-6b96d6dad4cf93db3ba5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-014i-1900000000-7bcd694d06468f15ae12	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2900000000-cb2b03d8034018052c28	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00di-9000000000-057cd991d0f1568b7696	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-2aaadae925722a4a5c54	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-00di-9000000000-91b526c5c2fc8d4096f6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-014i-0900000000-da8c3b5579a29637e732	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-c4b889ece4c7b298c7b4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-01b9-8900000000-000cb5f6ae87b559450a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-4e3718c9acec851a59a5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9300000000-524823738c524593c4e6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-3900000000-9902a9c205c6392f8d9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-9700000000-8350fad6cf90ce2164c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9100000000-e8dbf4b646043f5803dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9000000000-75c83a1618771632b3bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-5900000000-137050657da637e2e728	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-022a-9400000000-4910911b3be890774d63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-f087bd626084f2042512	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-9000000000-8e834b710573540358a5	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C 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	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum