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Showing NP-Card for l-1-pyrroline-5-carboxylate (NP0195375)

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Record Information
Version2.0
Created at2022-09-04 13:13:42 UTC
Updated at2022-09-04 13:13:42 UTC
NP-MRD IDNP0195375
Secondary Accession NumbersNone
Natural Product Identification
Common Namel-1-pyrroline-5-carboxylate
Description l-1-pyrroline-5-carboxylate is found in Apis cerana, Daphnia pulex and Trypanosoma brucei.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0195375 (l-1-pyrroline-5-carboxylate)


  Mrv1652309142020202D          

  8  8  0  0  0  0            999 V2000
    0.6685    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836   -0.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    1.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    0.2642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488   -0.2207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  8  1  1  6  0  0  0
M  END
Download

3D MOL for NP0195375 (l-1-pyrroline-5-carboxylate)

     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.0267   -0.8767   -1.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359   -0.6300   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -0.3057    0.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254   -0.6923   -0.2491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5018    0.4343   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811    0.3806    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807    0.2025    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184   -0.3909    1.1410 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678    0.6344    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -1.6520   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    0.2331   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    1.3781   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -0.5531   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048    1.2835    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    0.5542    2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  3  9  1  0
  4 10  1  1
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
M  END
Download

3D SDF for NP0195375 (l-1-pyrroline-5-carboxylate)


  Mrv1652309142020202D          

  8  8  0  0  0  0            999 V2000
    0.6685    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836   -0.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    1.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    0.2642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488   -0.2207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  8  1  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0195375

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)[C@@H]1CCC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
DWAKNKKXGALPNW-BYPYZUCNSA-N

> <FORMULA>
C5H7NO2

> <MOLECULAR_WEIGHT>
113.1146

> <EXACT_MASS>
113.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.721633827168107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3,4-dihydro-2H-pyrrole-2-carboxylic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-2.279439073313947

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8219556318598356

> <JCHEM_PKA_STRONGEST_BASIC>
6.073045352102196

> <JCHEM_POLAR_SURFACE_AREA>
49.66

> <JCHEM_REFRACTIVITY>
27.397299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-1-pyrroline-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0195375 (l-1-pyrroline-5-carboxylate)

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PDB for NP0195375 (l-1-pyrroline-5-carboxylate)
HEADER    PROTEIN                                 14-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-SEP-20         0                                  
HETATM    1  C   UNK     0       1.248   0.338   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.583  -0.430   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       1.248   1.877   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -1.337   0.493   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.583  -0.412   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.107  -1.877   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.567  -1.877   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.091  -0.412   0.000  0.00  0.00           C+0
CONECT    1    2    3    8                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    5    8                                                       
CONECT    5    6    4                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4    1                                                  
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0195375 (l-1-pyrroline-5-carboxylate)
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SMILES for NP0195375 (l-1-pyrroline-5-carboxylate)
OC(=O)[C@@H]1CCC=N1
Download
INCHI for NP0195375 (l-1-pyrroline-5-carboxylate)
InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m0/s1
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View in JSmol
Synonyms
ValueSource
1-Pyrroline-5-carboxylateChEBI, KEGG
L-1-Pyrroline-5-carboxylateChEBI, KEGG
1-Pyrroline-5-carboxylic acidGenerator
(S)-1-Pyrroline-5-carboxylic acidGenerator
L-1-Pyrroline-5-carboxylic acidGenerator
delta-1-Pyrroline-5-carboxylateMeSH
delta-1-Pyrroline-5-carboxylate, (+-)-isomerMeSH
delta-1-Pyrroline-5-carboxylic acidMeSH
delta-1-Pyrroline-5-carboxylate, 14C-labeled, (+-)-isomerMeSH
delta(1)Pyrroline-5-carboxylateMeSH
Pyrroline-5-carboxylateMeSH
(2S)-3,4-Dihydro-2H-pyrrole-2-carboxylic acidHMDB
(S)-1-Pyrroline-5-carboxylateHMDB
3,4-Dihydro-2H-pyrrole-2-carboxylic acidHMDB
delta1-Pyrroline-5-carboxylic acidHMDB
Δ1-Pyrroline-5-carboxylic acidHMDB
Chemical FormulaC5H7NO2
Average Mass113.1146 Da
Monoisotopic Mass113.04768 Da
IUPAC Name(2S)-3,4-dihydro-2H-pyrrole-2-carboxylic acid
Traditional NameL-1-pyrroline-5-carboxylate
CAS Registry NumberNot Available
SMILES
OC(=O)[C@@H]1CCC=N1
InChI Identifier
InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m0/s1
InChI KeyDWAKNKKXGALPNW-BYPYZUCNSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apis ceranaLOTUS Database
Daphnia pulexLOTUS Database
Trypanosoma bruceiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlpha amino acids and derivatives  
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
    • 

  • Pyrroline carboxylic acid
    • 

  • Pyrroline carboxylic acid or derivatives
    • 

  • Pyrroline
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Imine
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.01ALOGPS
logP-2.3ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)1.82ChemAxon
pKa (Strongest Basic)6.07ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.66 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.4 m³·mol⁻¹ChemAxon
Polarizability10.72 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0001301  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030153  
KNApSAcK IDC00007606  
Chemspider ID389153  
KEGG Compound IDC03912  
BioCyc IDL-DELTA1-PYRROLINE_5-CARBOXYLATE  
BiGG IDNot Available
Wikipedia Link1-Pyrroline-5-carboxylic acid  
METLIN IDNot Available
PubChem Compound440162  
PDB IDNot Available
ChEBI ID371  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]