Hmdb loader

Showing metabocard for 1-Methylpyrrole (HMDB0033113)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:53:48 UTC
Update Date2023-02-21 17:23:04 UTC
HMDB IDHMDB0033113
Secondary Accession Numbers
  • HMDB33113
Metabolite 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 a herbal, powerful, and smoky tasting compound. 1-Methylpyrrole has been detected, but not quantified in, corns (Zea mays) and tamarinds (Tamarindus indica). This could make 1-methylpyrrole a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1-Methylpyrrole.
Structure
Data?1677000184
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033113 (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
Download

3D MOL for HMDB0033113 (1-Methylpyrrole)

HMDB0033113
     RDKit          3D
1-Methylpyrrole
 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.9065    0.1743   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    0.0435   -0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    1.0439    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    0.5278    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124   -0.8436    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681   -1.0961   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -0.4207   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -0.2367    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    1.2464   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600    2.0958    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    1.0814    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -1.5330   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -2.0831   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  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 HMDB0033113 (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>
HMDB0033113

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0033113 (1-Methylpyrrole)

HMDB0033113
     RDKit          3D
1-Methylpyrrole
 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.9065    0.1743   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    0.0435   -0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    1.0439    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    0.5278    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124   -0.8436    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681   -1.0961   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -0.4207   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -0.2367    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    1.2464   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600    2.0958    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    1.0814    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -1.5330   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -2.0831   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  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 HMDB0033113 (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
Download

3D PDB for HMDB0033113 (1-Methylpyrrole)

COMPND    HMDB0033113
HETATM    1  C1  UNL     1      -1.906   0.174  -0.056  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.442   0.044  -0.014  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.453   1.044   0.074  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.729   0.528   0.087  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.612  -0.844   0.004  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.268  -1.096  -0.056  1.00  0.00           C  
HETATM    7  H1  UNL     1      -2.299  -0.421  -0.904  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.347  -0.237   0.874  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.145   1.246  -0.149  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.160   2.096   0.125  1.00  0.00           H  
HETATM   11  H5  UNL     1       2.651   1.081   0.151  1.00  0.00           H  
HETATM   12  H6  UNL     1       2.453  -1.533  -0.007  1.00  0.00           H  
HETATM   13  H7  UNL     1      -0.186  -2.083  -0.128  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    6
CONECT    3    4    4   10
CONECT    4    5   11
CONECT    5    6    6   12
CONECT    6   13
END
Download

SMILES for HMDB0033113 (1-Methylpyrrole)

CN1C=CC=C1
Download

INCHI for HMDB0033113 (1-Methylpyrrole)

InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Methyl-1H-pyrroleHMDB
1-Methyl-pyrroleHMDB
1-MethylpyrrolHMDB
MethylpyrroleHMDB
N-MethylpyrrolHMDB
N-MethylpyrroleHMDB
1-MethylpyrroleMeSH
Chemical FormulaC5H7N
Average Molecular Weight81.1158
Monoisotopic Molecular Weight81.057849229
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
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
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point-57.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point112.00 to 113.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility12060 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.21Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.81 g/LALOGPS
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+113.06731661259
DarkChem[M-H]-107.88731661259
DeepCCS[M+H]+115.94730932474
DeepCCS[M-H]-113.69630932474
DeepCCS[M-2H]-149.51130932474
DeepCCS[M+Na]+124.14930932474
AllCCS[M+H]+113.232859911
AllCCS[M+H-H2O]+107.932859911
AllCCS[M+NH4]+118.232859911
AllCCS[M+Na]+119.632859911
AllCCS[M-H]-116.632859911
AllCCS[M+Na-2H]-120.332859911
AllCCS[M+HCOO]-124.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.72 minutes32390414
Predicted by Siyang on May 30, 202212.6409 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.96 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid105.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1576.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid481.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid169.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid340.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid85.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid417.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid471.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)832.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1003.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid38.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1087.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid376.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid299.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate593.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA409.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water106.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-MethylpyrroleCN1C=CC=C11204.2Standard polar33892256
1-MethylpyrroleCN1C=CC=C1717.1Standard non polar33892256
1-MethylpyrroleCN1C=CC=C1734.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Methylpyrrole EI-B (Non-derivatized)splash10-001l-9000000000-66817af0d2cc99d62d592017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methylpyrrole EI-B (Non-derivatized)splash10-001l-9000000000-66817af0d2cc99d62d592018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methylpyrrole GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-01eeb3925929d7a2c1ab2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methylpyrrole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methylpyrrole ESI-ITFT , positive-QTOFsplash10-0aor-9000000000-d9fd7d383a038d2108182017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methylpyrrole ESI-ITFT , positive-QTOFsplash10-001i-9000000000-a5e9f1997783857484d12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methylpyrrole ESI-ITFT , positive-QTOFsplash10-001i-9000000000-ddf29c10ee54d93ac7ff2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methylpyrrole ESI-ITFT , positive-QTOFsplash10-001i-9000000000-3ecfe042a7afd37593e62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methylpyrrole ESI-ITFT , positive-QTOFsplash10-001i-9000000000-b3f001d10fa4c35e44b32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methylpyrrole ESI-ITFT , positive-QTOFsplash10-001i-9000000000-9c22ecccbf72dee391d12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methylpyrrole ESI-ITFT , positive-QTOFsplash10-001i-9000000000-8228ca6d70f1e0ceadd02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methylpyrrole ESI-ITFT , positive-QTOFsplash10-001i-9000000000-beed304594970beec6fd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methylpyrrole ESI-ITFT , positive-QTOFsplash10-00lr-9000000000-3804c81dd037bb6adb762017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methylpyrrole ESI-ITFT , positive-QTOFsplash10-014i-9000000000-5fca6071f63490cd601b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methylpyrrole APCI-ITFT , positive-QTOFsplash10-001i-9000000000-3d4dd4fd182d5e3dcae52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methylpyrrole APCI-ITFT , positive-QTOFsplash10-001i-9000000000-4e904f8f4f434457fe7c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methylpyrrole APCI-ITFT , positive-QTOFsplash10-001i-9000000000-7a6907cd6bd5074b3aec2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methylpyrrole APCI-ITFT , positive-QTOFsplash10-001i-9000000000-46bb89aec61b88f29b792017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methylpyrrole APCI-ITFT , positive-QTOFsplash10-001i-9000000000-389f6a2badc31c3225b02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methylpyrrole APCI-ITFT , positive-QTOFsplash10-001i-9000000000-a1b573f4e8cb324e0e592017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methylpyrrole APCI-ITFT , positive-QTOFsplash10-001i-9000000000-677f545816a084f645b12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methylpyrrole APCI-ITFT , positive-QTOFsplash10-0159-9000000000-f5efaa51c668770a79c62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methylpyrrole APCI-ITFT , positive-QTOFsplash10-014i-9000000000-488497a7a34b50e0cd452017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylpyrrole 10V, Positive-QTOFsplash10-001i-9000000000-307cb6030576d389b1732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylpyrrole 20V, Positive-QTOFsplash10-001i-9000000000-14ed23cd44c811fda9102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylpyrrole 40V, Positive-QTOFsplash10-0udi-9000000000-3d80dc4a9591fa832ca32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylpyrrole 10V, Negative-QTOFsplash10-001i-9000000000-200eceeead8bda25aaaf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylpyrrole 20V, Negative-QTOFsplash10-001i-9000000000-94fe30d5585bc33974e72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylpyrrole 40V, Negative-QTOFsplash10-0w30-9000000000-c5ed6444ef5329db45be2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011113
KNApSAcK IDC00052577
Chemspider ID7031
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7304
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1047331
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.. .