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Showing NP-Card for (2e)-3-(1h-pyrrol-3-yl)prop-2-enoic acid (NP0199612)

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Record Information
Version2.0
Created at2022-09-04 18:17:29 UTC
Updated at2022-09-04 18:17:30 UTC
NP-MRD IDNP0199612
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e)-3-(1h-pyrrol-3-yl)prop-2-enoic acid
Description3-(1H-pyrrol-3-yl)prop-2-enoic acid belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions. (2e)-3-(1h-pyrrol-3-yl)prop-2-enoic acid is found in Streptomyces parvulus. Based on a literature review very few articles have been published on 3-(1H-pyrrol-3-yl)prop-2-enoic acid.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0199612 ((2e)-3-(1h-pyrrol-3-yl)prop-2-enoic acid)


  Mrv1652309042220172D          

 10 10  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
Download

3D MOL for NP0199612 ((2e)-3-(1h-pyrrol-3-yl)prop-2-enoic acid)

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.4715    1.6651   -1.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    0.8808   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059    0.1825    0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    0.7185   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -0.0965    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322   -0.2238    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.4435   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    0.0182   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -0.8724    0.5369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -1.0230    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -0.7752    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523    1.2807   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -0.6691    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    1.1589   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841    0.3492   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627   -1.3592    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -1.6780    1.6455 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  2  0
  5  6  1  0
  6 10  2  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
 10 17  1  0
  9 16  1  0
  8 15  1  0
  7 14  1  0
M  END
Download

3D SDF for NP0199612 ((2e)-3-(1h-pyrrol-3-yl)prop-2-enoic acid)


  Mrv1652309042220172D          

 10 10  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0199612

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)\C=C\C1=CNC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+

> <INCHI_KEY>
GDACOBAFWPGBOL-OWOJBTEDSA-N

> <FORMULA>
C7H7NO2

> <MOLECULAR_WEIGHT>
137.138

> <EXACT_MASS>
137.047678469

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.472603354397506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(1H-pyrrol-3-yl)prop-2-enoic acid

> <JCHEM_LOGP>
1.2159703726666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.792402387147774

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.526199907520018

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
37.8187

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(1H-pyrrol-3-yl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0199612 ((2e)-3-(1h-pyrrol-3-yl)prop-2-enoic acid)

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PDB for NP0199612 ((2e)-3-(1h-pyrrol-3-yl)prop-2-enoic acid)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0      -1.608   6.700   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.060   6.700   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0199612 ((2e)-3-(1h-pyrrol-3-yl)prop-2-enoic acid)
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SMILES for NP0199612 ((2e)-3-(1h-pyrrol-3-yl)prop-2-enoic acid)
OC(=O)\C=C\C1=CNC=C1
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INCHI for NP0199612 ((2e)-3-(1h-pyrrol-3-yl)prop-2-enoic acid)
InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+
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View in JSmol
Synonyms
ValueSource
3-(1H-Pyrrol-3-yl)prop-2-enoateGenerator
Chemical FormulaC7H7NO2
Average Mass137.1380 Da
Monoisotopic Mass137.04768 Da
IUPAC Name(2E)-3-(1H-pyrrol-3-yl)prop-2-enoic acid
Traditional Name(2E)-3-(1H-pyrrol-3-yl)prop-2-enoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)\C=C\C1=CNC=C1
InChI Identifier
InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+
InChI KeyGDACOBAFWPGBOL-OWOJBTEDSA-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
Streptomyces parvulusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrroles  
Sub ClassSubstituted pyrroles  
Direct ParentSubstituted pyrroles  
Alternative Parents
Substituents
  • Substituted pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP1.22ChemAxon
pKa (Strongest Acidic)4.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.09 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.82 m³·mol⁻¹ChemAxon
Polarizability13.47 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4522616  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5372325  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]