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Showing metabocard for 1-(2-Furanylmethyl)-1H-pyrrole (HMDB0030204)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:35:26 UTC
Update Date2023-02-21 17:19:30 UTC
HMDB IDHMDB0030204
Secondary Accession Numbers
  • HMDB30204
Metabolite Identification
Common Name1-(2-Furanylmethyl)-1H-pyrrole
Description1-(2-Furanylmethyl)-1H-pyrrole 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. 1-(2-Furanylmethyl)-1H-pyrrole is a coffee, fruity, and green tasting compound. 1-(2-Furanylmethyl)-1H-pyrrole is found, on average, in the highest concentration within beer. 1-(2-Furanylmethyl)-1H-pyrrole has also been detected, but not quantified in, several different foods, such as coffee and coffee products, cereals and cereal products, nuts, robusta coffees (Coffea canephora), and arabica coffees (Coffea arabica). This could make 1-(2-furanylmethyl)-1H-pyrrole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(2-Furanylmethyl)-1H-pyrrole.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030204 (1-(2-Furanylmethyl)-1H-pyrrole)

  Mrv0541 05061305042D          

 11 12  0  0  0  0            999 V2000
    2.4454    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    4.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    3.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261    3.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030204 (1-(2-Furanylmethyl)-1H-pyrrole)

HMDB0030204
     RDKit          3D
1-(2-Furanylmethyl)-1H-pyrrole
 20 21  0  0  0  0  0  0  0  0999 V2000
    3.1137    0.5028    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673    1.1063   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    0.6104   -1.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -0.2819   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -1.1045   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -0.4443   -0.1209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356    0.3776   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915    0.7753    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409    0.1367    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   -0.5969    1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.3839    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    0.6963    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    1.8608   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -1.2583   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -2.1260   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    0.6811   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300    1.4453    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    0.2491    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -1.2118    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   -1.0341    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  2  0
 11  1  1  0
 10  6  1  0
  1 12  1  0
  2 13  1  0
  5 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
M  END
Download

3D SDF for HMDB0030204 (1-(2-Furanylmethyl)-1H-pyrrole)

  Mrv0541 05061305042D          

 11 12  0  0  0  0            999 V2000
    2.4454    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    4.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    3.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261    3.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030204

> <DATABASE_NAME>
hmdb

> <SMILES>
C(N1C=CC=C1)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2

> <INCHI_KEY>
BTBFUBUCCJKJOZ-UHFFFAOYSA-N

> <FORMULA>
C9H9NO

> <MOLECULAR_WEIGHT>
147.1739

> <EXACT_MASS>
147.068413915

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.626145047573047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(furan-2-ylmethyl)-1H-pyrrole

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.0615257556666666

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8338786045983

> <JCHEM_POLAR_SURFACE_AREA>
18.07

> <JCHEM_REFRACTIVITY>
42.717000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(furan-2-ylmethyl)pyrrole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030204 (1-(2-Furanylmethyl)-1H-pyrrole)

HMDB0030204
     RDKit          3D
1-(2-Furanylmethyl)-1H-pyrrole
 20 21  0  0  0  0  0  0  0  0999 V2000
    3.1137    0.5028    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673    1.1063   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    0.6104   -1.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -0.2819   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -1.1045   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -0.4443   -0.1209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356    0.3776   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915    0.7753    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409    0.1367    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   -0.5969    1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.3839    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    0.6963    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    1.8608   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -1.2583   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -2.1260   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    0.6811   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300    1.4453    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    0.2491    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -1.2118    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   -1.0341    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  2  0
 11  1  1  0
 10  6  1  0
  1 12  1  0
  2 13  1  0
  5 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
M  END
Download

PDB for HMDB0030204 (1-(2-Furanylmethyl)-1H-pyrrole)

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       4.565   2.178   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.105   2.178   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.336   8.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.829   8.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.089   3.643   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.581   3.643   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.106   7.376   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   6.088   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   6.858   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.335   4.548   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       8.075   6.232   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3    9                                                       
CONECT    5    1   10                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    9   10                                                       
CONECT    9    4    8   11                                                  
CONECT   10    5    6    8                                                  
CONECT   11    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0030204 (1-(2-Furanylmethyl)-1H-pyrrole)

COMPND    HMDB0030204
HETATM    1  C1  UNL     1       3.114   0.503   0.392  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.867   1.106  -0.830  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.754   0.610  -1.342  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.231  -0.282  -0.558  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.005  -1.104  -0.691  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.158  -0.444  -0.121  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.036   0.378  -0.683  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.991   0.775   0.229  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.641   0.137   1.404  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.523  -0.597   1.160  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.065  -0.384   0.562  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.957   0.696   1.062  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.528   1.861  -1.242  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.183  -1.258  -1.792  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.128  -2.126  -0.276  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.980   0.681  -1.736  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.830   1.445   0.045  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.213   0.249   2.334  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.018  -1.212   1.918  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.924  -1.034   1.411  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4
CONECT    4    5   11   11
CONECT    5    6   14   15
CONECT    6    7   10
CONECT    7    8    8   16
CONECT    8    9   17
CONECT    9   10   10   18
CONECT   10   19
CONECT   11   20
END
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SMILES for HMDB0030204 (1-(2-Furanylmethyl)-1H-pyrrole)

C(N1C=CC=C1)C1=CC=CO1
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INCHI for HMDB0030204 (1-(2-Furanylmethyl)-1H-pyrrole)

InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(2-Furanmethyl)-1H-pyrroleHMDB
1-(2-Furanylmethyl)-1H-pyrrole (furfurylpyrrole)HMDB
1-(2-FurfuryI)pyrroleHMDB
1-(2-Furfuryl)-1H-pyrroleHMDB
1-(2-Furfuryl)-pyrroleHMDB
1-(2-Furfuryl)pyrroleHMDB
1-(2-Furylmethyl)-1H-pyrroleHMDB
1-Furfuryl-1H-pyrroleHMDB
1-Furfuryl-pyrroleHMDB
1-FurfurylpyrroleHMDB
1H-Pyrrole, 1-(2-furfuryl)HMDB
2-FurfurylpyrroleHMDB
FEMA 3284HMDB
N-(2-Furfuryl)pyrroleHMDB
N-Furfuryl pyrroleHMDB
N-FurfurylpyrroleHMDB
Chemical FormulaC9H9NO
Average Molecular Weight147.1739
Monoisotopic Molecular Weight147.068413915
IUPAC Name1-(furan-2-ylmethyl)-1H-pyrrole
Traditional Name1-(furan-2-ylmethyl)pyrrole
CAS Registry Number1438-94-4
SMILES
C(N1C=CC=C1)C1=CC=CO1
InChI Identifier
InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
InChI KeyBTBFUBUCCJKJOZ-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
  • Furan
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point77.00 to 79.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility568 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.184 (est)The Good Scents Company Information System
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 IDFDB002022
KNApSAcK IDC00052571
Chemspider ID14312
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15037
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028491
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.. .