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Showing metabocard for 3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole (HMDB0040042)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:35:19 UTC
Update Date2023-02-21 17:27:29 UTC
HMDB IDHMDB0040042
Secondary Accession Numbers
  • HMDB40042
Metabolite Identification
Common Name3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole
Description3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole, also known as 2-methyl-5-(3-pyrrolylmethyl)furan, 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. 3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040042 (3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole)

  Mrv0541 05061311352D          

 12 13  0  0  0  0            999 V2000
   -1.4053    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    5.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    5.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    4.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    4.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223    4.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280    5.0452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    3.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040042 (3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole)

HMDB0040042
     RDKit          3D
3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole
 23 24  0  0  0  0  0  0  0  0999 V2000
    3.4108    1.4709    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    0.4640    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -0.2153   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.0197   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -0.7858    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366   -1.4626    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -0.6069    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225   -0.6706   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841    0.3231   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709    0.9895   -0.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    0.4553    0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    0.1049    0.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    0.8722    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9085    2.1923    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872    1.9944   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -0.1243   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -1.7099   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -2.4708    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -1.4689    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -1.3904   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102    0.5056   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901    1.7948    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    0.7581    1.7529 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  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12  2  1  0
 11  7  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
Download

3D SDF for HMDB0040042 (3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole)

  Mrv0541 05061311352D          

 12 13  0  0  0  0            999 V2000
   -1.4053    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    5.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    5.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    4.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    4.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223    4.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280    5.0452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    3.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040042

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(CC2=CNC=C2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO/c1-8-2-3-10(12-8)6-9-4-5-11-7-9/h2-5,7,11H,6H2,1H3

> <INCHI_KEY>
WKJYTIFWOMZIGZ-UHFFFAOYSA-N

> <FORMULA>
C10H11NO

> <MOLECULAR_WEIGHT>
161.2004

> <EXACT_MASS>
161.084063979

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.96333130825684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(5-methylfuran-2-yl)methyl]-1H-pyrrole

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.2488244626666667

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.90892653939666

> <JCHEM_PKA_STRONGEST_BASIC>
-2.389219017906914

> <JCHEM_POLAR_SURFACE_AREA>
28.93

> <JCHEM_REFRACTIVITY>
48.24859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5-methylfuran-2-yl)methyl]-1H-pyrrole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040042 (3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole)

HMDB0040042
     RDKit          3D
3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole
 23 24  0  0  0  0  0  0  0  0999 V2000
    3.4108    1.4709    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    0.4640    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -0.2153   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.0197   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -0.7858    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366   -1.4626    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -0.6069    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225   -0.6706   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841    0.3231   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709    0.9895   -0.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    0.4553    0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    0.1049    0.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    0.8722    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9085    2.1923    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872    1.9944   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -0.1243   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -1.7099   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -2.4708    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -1.4689    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -1.3904   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102    0.5056   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901    1.7948    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    0.7581    1.7529 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  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12  2  1  0
 11  7  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
Download

PDB for HMDB0040042 (3-[(5-Methyl-2-furanyl)methyl]-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      -2.623   2.974   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.178   4.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.298   5.684   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.443  10.431   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.949  10.751   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.948   8.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.689   8.273   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.718   4.220   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.282   8.900   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.948   6.590   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -4.719   9.418   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -2.194   5.684   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    8                                                       
CONECT    3    2   10                                                       
CONECT    4    5    9                                                       
CONECT    5    4   11                                                       
CONECT    6    9   10                                                       
CONECT    7    9   11                                                       
CONECT    8    1    2   12                                                  
CONECT    9    4    6    7                                                  
CONECT   10    3    6   12                                                  
CONECT   11    5    7                                                       
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0040042 (3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole)

COMPND    HMDB0040042
HETATM    1  C1  UNL     1       3.411   1.471   0.770  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.373   0.464   0.337  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.483  -0.215  -0.856  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.368  -1.020  -0.883  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.663  -0.786   0.269  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.637  -1.463   0.647  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.717  -0.607   0.090  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.322  -0.671  -1.154  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.284   0.323  -1.251  1.00  0.00           C  
HETATM   10  N1  UNL     1      -3.271   0.989  -0.082  1.00  0.00           N  
HETATM   11  C10 UNL     1      -2.345   0.455   0.736  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.303   0.105   0.961  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.193   0.872   1.293  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.909   2.192   1.479  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.787   1.994  -0.123  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.285  -0.124  -1.603  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.114  -1.710  -1.688  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.641  -2.471   0.181  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.726  -1.469   1.735  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.065  -1.390  -1.906  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.910   0.506  -2.111  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.890   1.795   0.139  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.080   0.758   1.753  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   12
CONECT    3    4   16
CONECT    4    5    5   17
CONECT    5    6   12
CONECT    6    7   18   19
CONECT    7    8   11   11
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   22
CONECT   11   23
END
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SMILES for HMDB0040042 (3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole)

CC1=CC=C(CC2=CNC=C2)O1
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INCHI for HMDB0040042 (3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole)

InChI=1S/C10H11NO/c1-8-2-3-10(12-8)6-9-4-5-11-7-9/h2-5,7,11H,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-5-(3-pyrrolylmethyl)furanChEBI
3-(5-Methylfurfuryl)pyrroleHMDB
Chemical FormulaC10H11NO
Average Molecular Weight161.2004
Monoisotopic Molecular Weight161.084063979
IUPAC Name3-[(5-methylfuran-2-yl)methyl]-1H-pyrrole
Traditional Name3-[(5-methylfuran-2-yl)methyl]-1H-pyrrole
CAS Registry Number118248-37-6
SMILES
CC1=CC=C(CC2=CNC=C2)O1
InChI Identifier
InChI=1S/C10H11NO/c1-8-2-3-10(12-8)6-9-4-5-11-7-9/h2-5,7,11H,6H2,1H3
InChI KeyWKJYTIFWOMZIGZ-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
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility167.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB019729
KNApSAcK IDNot Available
Chemspider ID30777403
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound55297595
PDB IDNot Available
ChEBI ID134432
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1881671
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.. .