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Showing NP-Card for 1-Methylpyrrole (NP0047554)

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Record Information
Version1.0
Created at2022-03-17 20:42:04 UTC
Updated at2022-03-17 20:42:04 UTC
NP-MRD IDNP0047554
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Methylpyrrole
Description1-Methylpyrrole belongs to the class of organic compounds known as n-methylpyrroles. These are organic heterocyclic compounds containing a N-methylated pyrrole. 1-Methylpyrrole is possibly neutral. 1-Methylpyrrole is a herbal, powerful, and smoky tasting compound. Outside of the human body, 1-Methylpyrrole has been detected, but not quantified in, corns and tamarinds. 1-Methylpyrrole is found in Coffea arabica , Coffea canephora , Erythroxylum coca and Sergia lucens. This could make 1-methylpyrrole a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047554 (1-Methylpyrrole)


  Mrv0541 05061306552D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -0.1553    0.0000 C   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
    1.2351    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
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3D MOL for NP0047554 (1-Methylpyrrole)

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3D SDF for NP0047554 (1-Methylpyrrole)

  Mrv0541 05061306552D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -0.1553    0.0000 C   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
    1.2351    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047554

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3

> <INCHI_KEY>
OXHNLMTVIGZXSG-UHFFFAOYSA-N

> <FORMULA>
C5H7N

> <MOLECULAR_WEIGHT>
81.1158

> <EXACT_MASS>
81.057849229

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.238325382171231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-1H-pyrrole

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.2768059943333334

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
4.93

> <JCHEM_REFRACTIVITY>
25.713500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methylpyrrole

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047554 (1-Methylpyrrole)
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PDB for NP0047554 (1-Methylpyrrole)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    1    4    5                                                  
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

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3D PDB for NP0047554 (1-Methylpyrrole)
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SMILES for NP0047554 (1-Methylpyrrole)
CN1C=CC=C1
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INCHI for NP0047554 (1-Methylpyrrole)
InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
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View in JSmol
Synonyms
ValueSource
1-Methyl-1H-pyrroleHMDB
1-Methyl-pyrroleHMDB
1-MethylpyrrolHMDB
MethylpyrroleHMDB
N-MethylpyrrolHMDB
N-MethylpyrroleHMDB
1-MethylpyrroleMeSH
Chemical FormulaC5H7N
Average Mass81.1158 Da
Monoisotopic Mass81.05785 Da
IUPAC Name1-methyl-1H-pyrrole
Traditional NameN-methylpyrrole
CAS Registry Number96-54-8
SMILES
CN1C=CC=C1
InChI Identifier
InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
InChI KeyOXHNLMTVIGZXSG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Coffea arabica L.Plant
Coffea canephoraPlant
Erythroxylum cocaLOTUS Database
Sergia lucensLOTUS Database
Tamarindus indicaFooDB
Zea mays L.FooDB
    • Carlos Macku, and Takayuki Shibamoto. Headspace volatile compounds formed from heated corn oil an...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-methylpyrroles. These are organic heterocyclic compounds containing a N-methylated pyrrole.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrroles  
Sub ClassSubstituted pyrroles  
Direct ParentN-methylpyrroles  
Alternative Parents
Substituents
  • N-methylpyrrole
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • 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
logP1.31ALOGPS
logP1.28ChemAxon
logS-1.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area4.93 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.71 m³·mol⁻¹ChemAxon
Polarizability9.24 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033113  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011113  
KNApSAcK IDNot Available
Chemspider ID7031  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7304  
PDB IDMR3  
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available