Showing Compound D-Proline (FDB023166)

Record Information

Version

1.0

Creation date

2011-09-21 00:25:38 UTC

Update date

2015-07-21 06:57:33 UTC

Primary ID

FDB023166

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

D-Proline

Description

D-Proline, also known as D-prolin or DPR, 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. D-Proline is a very strong basic compound (based on its pKa). D-Proline exists in all living species, ranging from bacteria to humans. D-Proline is a potentially toxic compound.

CAS Number

344-25-2

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Search:

Synonym	Source
(2R)-Pyrrolidine-2-carboxylate	Generator
(2R)-pyrrolidine-2-carboxylate	hmdb
(2R)-Pyrrolidine-2-carboxylic acid	ChEBI
(2R)-pyrrolidine-2-carboxylic acid	hmdb
(R)-2-Carboxypyrrolidine	ChEBI
(R)-Pyrrolidine-2-carboxylate	Generator
(R)-pyrrolidine-2-carboxylate	hmdb
(R)-Pyrrolidine-2-carboxylic acid	ChEBI
(R)-pyrrolidine-2-carboxylic acid	hmdb
D-Prolin	ChEBI

Showing 1 to 10 of 15 entries

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	11.39 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

Chemical Formula

C5H9NO2

IUPAC name

(2R)-pyrrolidine-2-carboxylic acid

InChI Identifier

InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1

InChI Key

ONIBWKKTOPOVIA-SCSAIBSYSA-N

Isomeric SMILES

OC(=O)[C@H]1CCCN1

Average Molecular Weight

115.1305

Monoisotopic Molecular Weight

115.063328537

Classification

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

D-alpha-amino acid (CHEBI:16313 )
proline (CHEBI:16313 )
Other amino acids (C00763 )

Ontology

Disposition

Source:

Endogenous

Biological:

Microbe

Biological location:

Biofluid and excreta:

Cell and elements:

Extracellular

Subcellular:

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	D-Proline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00fu-9000000000-d203e3dfb0701403a75b	Spectrum
Predicted GC-MS	D-Proline, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9000000000-56471980a375d26046ca	Spectrum
Predicted GC-MS	D-Proline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-d3689ce7d1b666093d7f	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9200000000-0ff57624fa424cf13f20	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-03di-3900000000-01469d0f80dcbecd0185	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-b429bf31961274bc04e3	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-9600000000-5d761bf19a4ea84edc9c	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-6900000000-eba8ceb2a71d2726acd0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9200000000-c52871a4097a833a301a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9000000000-50a811fa0506a025048a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-3900000000-ba371efbf747c7eed1a7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03k9-9600000000-f8a0815fbf4d1b2713af	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-133753f87329f1da7d39	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-3900000000-2d7e8539e5f8306d0afe	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ot-9400000000-b7d551a4cee7688ee082	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-a4e2ca2cba04978b1bf6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-97990d3a6f4d86f2e35e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-6af75747a42ba65860f4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-4d5b790a456b8349d65b	2021-09-22	View Spectrum