Record Information
Version1.0
Creation date2011-09-21 00:40:21 UTC
Update date2015-07-21 06:58:00 UTC
Primary IDFDB024129
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Pyrroline-2-carboxylic acid
Description1-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 Number2139-03-9
Structure
Thumb
Synonyms
SynonymSource
1-Pyrroline-2-carboxylateChEBI
delta1-Pyrroline 2-carboxylateChEBI
1-Pyrroline 2-carboxylateKegg
delta1-Pyrroline 2-carboxylic acidGenerator
Δ1-pyrroline 2-carboxylateGenerator
Δ1-pyrroline 2-carboxylic acidGenerator
1-Pyrroline 2-carboxylic acidGenerator
3,4-Dihydro-2H-pyrrole-5-carboxylateHMDB
3,4-Dihydro-2H-pyrrole-5-carboxylic acidHMDB
D1-Pyrroline 2-carboxylateHMDB
D1-Pyrroline 2-carboxylic acidHMDB
delta-1-Pyrroline-2-carboxylateHMDB
1,2-DidehydroprolineHMDB
1-Pyrroline-2-carboxylic acidHMDB
delta1-Pyrroline-2-carboxylic acidHMDB
Δ1-Pyrroline-2-carboxylic acidHMDB
3,4-dihydro-2H-pyrrole-5-carboxylatehmdb
3,4-dihydro-2H-pyrrole-5-carboxylic acidhmdb
d1-Pyrroline 2-carboxylatehmdb
d1-Pyrroline 2-carboxylic acidhmdb
δ1-pyrroline 2-carboxylateGenerator
δ1-pyrroline 2-carboxylic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility9.26 g/LALOGPS
logP0.25ALOGPS
logP0.53ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.93ChemAxon
pKa (Strongest Basic)1.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.1 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.89 m³·mol⁻¹ChemAxon
Polarizability10.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H7NO2
IUPAC name3,4-dihydro-2H-pyrrol-1-ium-5-carboxylate
InChI IdentifierInChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)
InChI KeyRHTAIKJZSXNELN-UHFFFAOYSA-N
Isomeric SMILES[O-]C(=O)C1=[NH+]CCC1
Average Molecular Weight113.1146
Monoisotopic Molecular Weight113.047678473
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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolines
Sub ClassNot Available
Direct ParentPyrrolines
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 FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-00di-2900000000-66ac333a416ee8f7a478JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00di-2900000000-66ac333a416ee8f7a478JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00mo-9000000000-a7ad471aae5db0467dfaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-9700000000-06b3e3d5411a8f705758JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9100000000-8fa6f17fa32d2dc2a376JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-c48f7e9292b52e3d7a54JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-5900000000-b4814a13bcbaa249948dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02t9-9400000000-d7552022e5be14c1afeaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9000000000-c850159936b776efff87JSpectraViewer
ChemSpider ID389057
ChEMBL IDCHEMBL18591
KEGG Compound IDC03564
Pubchem Compound ID440046
Pubchem Substance IDNot Available
ChEBI ID36761
Phenol-Explorer IDNot Available
DrugBank IDDB02838
HMDB IDHMDB06875
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID42087
KNApSAcK IDNot Available
HET ID2PC
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
NameSMPDB LinkKEGG Link
Arginine and Proline MetabolismSMP00020 map00330
D-Arginine and D-Ornithine MetabolismSMP00036 map00472
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference