Showing metabocard for 2-Butylfuran (MMDBc0047638)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:35:21 UTC
Update Date2024-04-30 20:28:23 UTC
Metabolite IDMMDBc0047638
Metabolite Identification
Common Name2-Butylfuran
Description2-Butylfuran belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-Butylfuran is a mild, sweet, and fruity tasting compound. 2-Butylfuran 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 a significant number of articles have been published on 2-Butylfuran.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46d001fc48>


  Mrv0541 05061311432D          

  9  9  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    0.5678    1.9393    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46d001fc48>

HMDB0040272
     RDKit          3D
2-Butylfuran
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.3939   -0.0012   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   -0.4486    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082    0.0748   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -0.3838    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482    0.1127    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -0.5648   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    0.2054   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133    1.3213   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761    1.2099    0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752    1.0863   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -0.6141   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -0.1766    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -0.1078    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148   -1.5574    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677   -0.3948   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    1.1592   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -1.4977    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -0.0287    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217   -1.5210   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767   -0.0392   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    2.1661    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
M  END
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3D SDF for #<Metabolite:0x00007f46d001fc48>


  Mrv0541 05061311432D          

  9  9  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    0.5678    1.9393    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047638

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3

> <INCHI_KEY>
NWZIYQNUCXUJJJ-UHFFFAOYSA-N

> <FORMULA>
C8H12O

> <MOLECULAR_WEIGHT>
124.1803

> <EXACT_MASS>
124.088815006

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.896124205496612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-butylfuran

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
2.724712384333333

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.63857767664931

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
37.4471

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butylfuran

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f46d001fc48>

HMDB0040272
     RDKit          3D
2-Butylfuran
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.3939   -0.0012   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   -0.4486    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082    0.0748   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -0.3838    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482    0.1127    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -0.5648   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    0.2054   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133    1.3213   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761    1.2099    0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752    1.0863   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -0.6141   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -0.1766    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -0.1078    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148   -1.5574    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677   -0.3948   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    1.1592   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -1.4977    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -0.0287    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217   -1.5210   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767   -0.0392   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    2.1661    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
M  END
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PDB for #<Metabolite:0x00007f46d001fc48>

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      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    5                                                       
CONECT    4    6    7                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    4    9                                                       
CONECT    8    5    6    9                                                  
CONECT    9    7    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x00007f46d001fc48>

COMPND    HMDB0040272
HETATM    1  C1  UNL     1      -3.394  -0.001  -0.346  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.218  -0.449   0.493  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.908   0.075  -0.048  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.254  -0.384   0.805  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.548   0.113   0.300  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.350  -0.565  -0.624  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.469   0.205  -0.850  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.313   1.321  -0.060  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.176   1.210   0.586  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.375   1.086  -0.556  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.472  -0.614  -1.268  1.00  0.00           H  
HETATM   12  H3  UNL     1      -4.303  -0.177   0.273  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.412  -0.108   1.529  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.215  -1.557   0.466  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.768  -0.395  -1.054  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.883   1.159  -0.141  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.288  -1.498   0.865  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.150  -0.029   1.850  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.122  -1.521  -1.074  1.00  0.00           H  
HETATM   20  H11 UNL     1       4.277  -0.039  -1.509  1.00  0.00           H  
HETATM   21  H12 UNL     1       4.001   2.166   0.033  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6    6    9
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   21
END
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SMILES for #<Metabolite:0x00007f46d001fc48>

CCCCC1=CC=CO1
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INCHI for #<Metabolite:0x00007f46d001fc48>

InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3
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Synonyms
ValueSource
2-Butyl-furanChEBI
2-N-Butyl furanChEBI
Molecular FormulaC8H12O
Average Mass124.1803
Monoisotopic Mass124.088815006
IUPAC Name2-butylfuran
Traditional Name2-butylfuran
CAS Registry NumberNot Available
SMILES
CCCCC1=CC=CO1
InChI Identifier
InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3
InChI KeyNWZIYQNUCXUJJJ-UHFFFAOYSA-N