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Showing metabocard for 2-Acetylpyrrole (HMDB0035882)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:55:32 UTC
Update Date2023-02-21 17:24:57 UTC
HMDB IDHMDB0035882
Secondary Accession Numbers
  • HMDB35882
Metabolite Identification
Common Name2-Acetylpyrrole
Description2-Acetylpyrrole, also known as fema 3202 or pyrrole, 2-acetyl, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-Acetylpyrrole is a bread, nut, and walnut tasting compound. 2-Acetylpyrrole has been detected, but not quantified, in tea. This could make 2-acetylpyrrole a potential biomarker for the consumption of these foods. A pyrrole carrying an acetyl substituent at the 2-position.
Structure
Data?1677000297
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035882 (2-Acetylpyrrole)

  Mrv1652305261923532D          

  8  8  0  0  0  0            999 V2000
   -0.1467    2.3518    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    1.9393    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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   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
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
M  END
Download

3D MOL for HMDB0035882 (2-Acetylpyrrole)

HMDB0035882
     RDKit          3D
2-Acetylpyrrole
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.2927   -0.4454    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    0.5230   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354    1.5081   -0.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523    0.3049   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431    1.0766   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918    0.4917   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -0.6438    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   -0.7390    0.3811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016    0.1196    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381   -1.1659   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365   -1.0282    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    2.0052   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657    0.8515   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472   -1.3376    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130   -1.5208    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
Download

3D SDF for HMDB0035882 (2-Acetylpyrrole)

  Mrv1652305261923532D          

  8  8  0  0  0  0            999 V2000
   -0.1467    2.3518    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    1.9393    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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   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
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035882

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=CC=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3

> <INCHI_KEY>
IGJQUJNPMOYEJY-UHFFFAOYSA-N

> <FORMULA>
C6H7NO

> <MOLECULAR_WEIGHT>
109.1259

> <EXACT_MASS>
109.052763851

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.3216601541469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(1H-pyrrol-2-yl)ethan-1-one

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.5307785710000003

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.125020036018423

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.056324645552507

> <JCHEM_PKA_STRONGEST_BASIC>
-7.7704244170439605

> <JCHEM_POLAR_SURFACE_AREA>
32.86

> <JCHEM_REFRACTIVITY>
31.097100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetylpyrrole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035882 (2-Acetylpyrrole)

HMDB0035882
     RDKit          3D
2-Acetylpyrrole
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.2927   -0.4454    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    0.5230   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354    1.5081   -0.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523    0.3049   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431    1.0766   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918    0.4917   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -0.6438    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   -0.7390    0.3811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016    0.1196    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381   -1.1659   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365   -1.0282    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    2.0052   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657    0.8515   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472   -1.3376    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130   -1.5208    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
Download

PDB for HMDB0035882 (2-Acetylpyrrole)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.274   4.390   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   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  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    1    6    8                                                  
CONECT    6    3    5    7                                                  
CONECT    7    4    6                                                       
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0035882 (2-Acetylpyrrole)

COMPND    HMDB0035882
HETATM    1  C1  UNL     1      -2.293  -0.445   0.497  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.391   0.523  -0.184  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.935   1.508  -0.732  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.052   0.305  -0.194  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.043   1.077  -0.763  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.292   0.492  -0.529  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.003  -0.644   0.193  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.688  -0.739   0.381  1.00  0.00           N  
HETATM    9  H1  UNL     1      -3.102   0.120   1.035  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.738  -1.166  -0.242  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.737  -1.028   1.249  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.891   2.005  -1.315  1.00  0.00           H  
HETATM   13  H5  UNL     1       3.266   0.851  -0.845  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.747  -1.338   0.543  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.213  -1.521   0.906  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    4
CONECT    4    5    5    8
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8   14
CONECT    8   15
END
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SMILES for HMDB0035882 (2-Acetylpyrrole)

CC(=O)C1=CC=CN1
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INCHI for HMDB0035882 (2-Acetylpyrrole)

InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
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Synonyms
Chemical FormulaC6H7NO
Average Molecular Weight109.1259
Monoisotopic Molecular Weight109.052763851
IUPAC Name1-(1H-pyrrol-2-yl)ethan-1-one
Traditional Name2-acetylpyrrole
CAS Registry Number1072-83-9
SMILES
CC(=O)C1=CC=CN1
InChI Identifier
InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
InChI KeyIGJQUJNPMOYEJY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point90 °CNot Available
Boiling Point220.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility17590 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.93Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB004573
KNApSAcK IDC00029449
Chemspider ID13459
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14079
PDB IDNot Available
ChEBI ID59981
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028421
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.. .