AFCDB: 1-Pyrroline-2-carboxylic acid (FDB024129)

Record Information

Version

1.0

Creation date

2011-09-21 00:40:21 UTC

Update date

2015-07-21 06:58:00 UTC

Primary ID

FDB024129

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Pyrroline-2-carboxylic acid

Description

1-Pyrroline-2-carboxylic acid, also known as delta1-pyrroline 2-carboxylate, belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. 1-Pyrroline-2-carboxylic acid is a moderately basic compound (based on its pKa). 1-Pyrroline-2-carboxylic acid exists in all living organisms, ranging from bacteria to humans.

CAS Number

2139-03-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	9.26 g/L	ALOGPS
logP	0.25	ALOGPS
logP	0.53	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	1.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.1 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	49.89 m³·mol⁻¹	ChemAxon
Polarizability	10.81 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

C5H7NO2

IUPAC name

3,4-dihydro-2H-pyrrol-1-ium-5-carboxylate

InChI Identifier

InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)

InChI Key

RHTAIKJZSXNELN-UHFFFAOYSA-N

Isomeric SMILES

[O-]C(=O)C1=[NH+]CCC1

Average Molecular Weight

113.1146

Monoisotopic Molecular Weight

113.047678473

Classification

Description

Belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolines

Sub Class

Not Available

Direct Parent

Pyrrolines

Alternative Parents

Substituents

Pyrroline
Ketimine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Imine
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

1-pyrrolinecarboxylic acid (CHEBI:36761 )

Ontology

Disposition

Source:

Endogenous

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	1-Pyrroline-2-carboxylic acid, 1 TMS, GC-MS Spectrum	splash10-00di-2900000000-66ac333a416ee8f7a478	Spectrum
GC-MS	1-Pyrroline-2-carboxylic acid, non-derivatized, GC-MS Spectrum	splash10-00di-2900000000-66ac333a416ee8f7a478	Spectrum
Predicted GC-MS	1-Pyrroline-2-carboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00mo-9000000000-a7ad471aae5db0467dfa	Spectrum
Predicted GC-MS	1-Pyrroline-2-carboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-9700000000-06b3e3d5411a8f705758	2017-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9100000000-8fa6f17fa32d2dc2a376	2017-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-c48f7e9292b52e3d7a54	2017-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-5900000000-b4814a13bcbaa249948d	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02t9-9400000000-d7552022e5be14c1afea	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9000000000-c850159936b776efff87	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9300000000-e23eb312ac037d064514	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-4b6f8dab3c747051784c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-43454e9f111a08bb0994	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-3900000000-8779645df27f611a2273	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9200000000-e49e646efe87cb2ac8f1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-b0c27aa3a5a4bfd16ebf	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

36761

Phenol-Explorer ID

Not Available

DrugBank ID

DB02838

HMDB ID

HMDB06875

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

42087

KNApSAcK ID

Not Available

HET ID

2PC

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Name	SMPDB Link	KEGG Link
Arginine and Proline Metabolism	SMP00020	map00330
D-Arginine and D-Ornithine Metabolism	SMP00036	map00472

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

1-Pyrroline-2-carboxylic acid (FDB024129)

Structure for FDB024129 (1-Pyrroline-2-carboxylic acid)