Hmdb loader

Showing metabocard for 2-Methylpyrrole (HMDB0033114)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:49 UTC
Update Date2023-02-21 17:23:04 UTC
HMDB IDHMDB0033114
Secondary Accession Numbers
  • HMDB33114
Metabolite Identification
Common Name2-Methylpyrrole
Description2-Methylpyrrole 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. 2-Methylpyrrole is found, on average, in the highest concentration within beer. This could make 2-methylpyrrole a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Methylpyrrole.
Structure
Data?1677000184
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033114 (2-Methylpyrrole)


  Mrv0541 05061306552D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    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
    1.2352    0.6294    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033114 (2-Methylpyrrole)

HMDB0033114
     RDKit          3D
2-Methylpyrrole
 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.9203   -0.0520    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314   -0.0352    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    1.0970    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    0.7038    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -0.6643   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -1.0951   -0.1026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    0.9744    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -0.4986   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473   -0.5726    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    2.1147    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    1.4025    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -1.2734   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707   -2.1012   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
M  END
Download

3D SDF for HMDB0033114 (2-Methylpyrrole)


  Mrv0541 05061306552D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    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
    1.2352    0.6294    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033114

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CN1

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

> <INCHI_KEY>
TVCXVUHHCUYLGX-UHFFFAOYSA-N

> <FORMULA>
C5H7N

> <MOLECULAR_WEIGHT>
81.1158

> <EXACT_MASS>
81.057849229

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.294352382490704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.252691251666667

> <ALOGPS_LOGS>
0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.22721463904662

> <JCHEM_POLAR_SURFACE_AREA>
15.79

> <JCHEM_REFRACTIVITY>
25.966500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpyrrole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033114 (2-Methylpyrrole)

HMDB0033114
     RDKit          3D
2-Methylpyrrole
 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.9203   -0.0520    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314   -0.0352    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    1.0970    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    0.7038    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -0.6643   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -1.0951   -0.1026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    0.9744    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -0.4986   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473   -0.5726    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    2.1147    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    1.4025    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -1.2734   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707   -2.1012   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
M  END
Download

PDB for HMDB0033114 (2-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       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    1    3    6                                                  
CONECT    6    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0033114 (2-Methylpyrrole)

COMPND    HMDB0033114
HETATM    1  C1  UNL     1      -1.920  -0.052   0.045  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.431  -0.035   0.009  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.366   1.097   0.085  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.689   0.704   0.019  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.657  -0.664  -0.098  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.388  -1.095  -0.103  1.00  0.00           N  
HETATM    7  H1  UNL     1      -2.301   0.974   0.093  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.313  -0.499  -0.893  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.247  -0.573   0.956  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.005   2.115   0.182  1.00  0.00           H  
HETATM   11  H5  UNL     1       2.512   1.402   0.058  1.00  0.00           H  
HETATM   12  H6  UNL     1       2.536  -1.273  -0.172  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.071  -2.101  -0.181  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    3    6
CONECT    3    4   10
CONECT    4    5    5   11
CONECT    5    6   12
CONECT    6   13
END
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SMILES for HMDB0033114 (2-Methylpyrrole)

CC1=CC=CN1
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INCHI for HMDB0033114 (2-Methylpyrrole)

InChI=1S/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1H-Pyrrole, 2-methyl- (9ci)HMDB
2-Methyl-1H-pyrroleHMDB
2-Methyl-pyrroleHMDB
2-MethylpyrolleHMDB
alpha -MethylpyrroleHMDB
alpha-MethylpyrroleHMDB
Pyrrole, 2-methyl- (8ci)HMDB
Chemical FormulaC5H7N
Average Molecular Weight81.1158
Monoisotopic Molecular Weight81.057849229
IUPAC Name2-methyl-1H-pyrrole
Traditional Name2-methylpyrrole
CAS Registry Number636-41-9
SMILES
CC1=CC=CN1
InChI Identifier
InChI=1S/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H3
InChI KeyTVCXVUHHCUYLGX-UHFFFAOYSA-N
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
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-35.6 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility7883 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility295 g/LALOGPS
logP1.1ALOGPS
logP1.25ChemAxon
logS0.56ALOGPS
pKa (Strongest Acidic)18.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area15.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.97 m³·mol⁻¹ChemAxon
Polarizability9.29 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+113.90431661259
DarkChem[M-H]-109.20631661259
DeepCCS[M+H]+117.91330932474
DeepCCS[M-H]-115.9630932474
DeepCCS[M-2H]-151.65730932474
DeepCCS[M+Na]+126.12930932474
AllCCS[M+H]+113.032859911
AllCCS[M+H-H2O]+107.632859911
AllCCS[M+NH4]+118.032859911
AllCCS[M+Na]+119.432859911
AllCCS[M-H]-115.932859911
AllCCS[M+Na-2H]-119.632859911
AllCCS[M+HCOO]-123.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethylpyrroleCC1=CC=CN11522.3Standard polar33892256
2-MethylpyrroleCC1=CC=CN1741.7Standard non polar33892256
2-MethylpyrroleCC1=CC=CN1840.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methylpyrrole,1TMS,isomer #1CC1=CC=CN1[Si](C)(C)C984.4Semi standard non polar33892256
2-Methylpyrrole,1TMS,isomer #1CC1=CC=CN1[Si](C)(C)C1032.1Standard non polar33892256
2-Methylpyrrole,1TBDMS,isomer #1CC1=CC=CN1[Si](C)(C)C(C)(C)C1226.4Semi standard non polar33892256
2-Methylpyrrole,1TBDMS,isomer #1CC1=CC=CN1[Si](C)(C)C(C)(C)C1214.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpyrrole GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-ac1acc46ce65830dc84d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpyrrole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpyrrole 10V, Negative-QTOFsplash10-001i-9000000000-97ce76fdc8e13cb8d0922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpyrrole 20V, Negative-QTOFsplash10-001i-9000000000-2d05d3bdb180093551a82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpyrrole 40V, Negative-QTOFsplash10-03di-9000000000-68d9b9003fb695a3d2782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpyrrole 10V, Negative-QTOFsplash10-001i-9000000000-7c0b50a2a9bb6acaca772021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpyrrole 20V, Negative-QTOFsplash10-001i-9000000000-189adfeda405442cfd3e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpyrrole 40V, Negative-QTOFsplash10-03e9-9000000000-110547230e7686b8f8db2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpyrrole 10V, Positive-QTOFsplash10-001i-9000000000-48931fe8595bdc7614902016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpyrrole 20V, Positive-QTOFsplash10-001i-9000000000-643cfbe41691165a64632016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpyrrole 40V, Positive-QTOFsplash10-0gb9-9000000000-db9c1ae893328d36ff022016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpyrrole 10V, Positive-QTOFsplash10-001i-9000000000-8072ed3317d10844a4a62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpyrrole 20V, Positive-QTOFsplash10-053i-9000000000-8071423abb1ab0c2276c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpyrrole 40V, Positive-QTOFsplash10-0zfr-9000000000-fd5f4f3d4611c60fda3f2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011114
KNApSAcK IDC00052647
Chemspider ID11977
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12489
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1518911
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .