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Showing metabocard for Hexyl 2-furoate (HMDB0037725)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:58:58 UTC
Update Date2023-02-21 17:26:00 UTC
HMDB IDHMDB0037725
Secondary Accession Numbers
  • HMDB37725
Metabolite Identification
Common NameHexyl 2-furoate
DescriptionHexyl 2-furoate belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Hexyl 2-furoate is a sweet, apple, and floral tasting compound. Based on a literature review very few articles have been published on Hexyl 2-furoate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037725 (Hexyl 2-furoate)

  Mrv0541 05061309582D          

 14 14  0  0  0  0            999 V2000
    5.0926    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1140    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5620    2.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7015    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8083    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    1.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794    2.1434    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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
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3D MOL for HMDB0037725 (Hexyl 2-furoate)

HMDB0037725
     RDKit          3D
Hexyl 2-furoate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.9376    0.1867    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -0.6881    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    0.0726   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    1.2987   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    0.9582   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    0.0457   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562   -0.3368   -0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368    0.4993   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365    1.7408   -0.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -0.0037   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    0.7664    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -0.1132    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174   -1.3601    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393   -1.2628    0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232    0.9200    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4826   -0.4895    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    0.7232    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733   -1.0259    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -1.5712    0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867   -0.6016   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531    0.4429   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    1.9818    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    1.7586   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    1.8796   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680    0.4527    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -0.8969   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733    0.4638   -2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    1.8355    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011    0.0999    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5565   -2.3261    0.7031 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
M  END
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3D SDF for HMDB0037725 (Hexyl 2-furoate)

  Mrv0541 05061309582D          

 14 14  0  0  0  0            999 V2000
    5.0926    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1140    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5620    2.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7015    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8083    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    1.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794    2.1434    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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037725

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCOC(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O3/c1-2-3-4-5-8-14-11(12)10-7-6-9-13-10/h6-7,9H,2-5,8H2,1H3

> <INCHI_KEY>
KMLFVAGUWNPADU-UHFFFAOYSA-N

> <FORMULA>
C11H16O3

> <MOLECULAR_WEIGHT>
196.2429

> <EXACT_MASS>
196.109944378

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.405541226711136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexyl furan-2-carboxylate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.250005768666667

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.618950972217536

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
53.549800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl furan-2-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0037725 (Hexyl 2-furoate)

HMDB0037725
     RDKit          3D
Hexyl 2-furoate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.9376    0.1867    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -0.6881    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    0.0726   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    1.2987   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    0.9582   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    0.0457   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562   -0.3368   -0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368    0.4993   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365    1.7408   -0.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -0.0037   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    0.7664    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -0.1132    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174   -1.3601    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393   -1.2628    0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232    0.9200    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4826   -0.4895    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    0.7232    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733   -1.0259    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -1.5712    0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867   -0.6016   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531    0.4429   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    1.9818    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    1.7586   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    1.8796   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680    0.4527    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -0.8969   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733    0.4638   -2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    1.8355    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011    0.0999    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5565   -2.3261    0.7031 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
M  END
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PDB for HMDB0037725 (Hexyl 2-furoate)

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       9.506   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.840   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.173   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.507   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.841   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.613   3.483   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.582   4.627   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.174   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.843   2.149   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.175   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.842   4.771   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.842   6.311   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      20.337   2.469   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      17.508   4.001   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    8                                                       
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8    5   14                                                       
CONECT    9    6   13                                                       
CONECT   10    7   11   13                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11                                                            
CONECT   13    9   10                                                       
CONECT   14    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0037725 (Hexyl 2-furoate)

COMPND    HMDB0037725
HETATM    1  C1  UNL     1      -3.938   0.187   1.477  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.247  -0.688   0.462  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.033   0.073  -0.838  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.187   1.299  -0.653  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.808   0.958  -0.115  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.121   0.046  -1.085  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.156  -0.337  -0.696  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.237   0.499  -0.466  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.036   1.741  -0.627  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.543  -0.004  -0.058  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.659   0.766   0.188  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.686  -0.113   0.550  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.117  -1.360   0.498  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.839  -1.263   0.133  1.00  0.00           O  
HETATM   15  H1  UNL     1      -4.623   0.920   1.009  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.483  -0.490   2.181  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.192   0.723   2.101  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.273  -1.026   0.874  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.880  -1.571   0.198  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.687  -0.602  -1.644  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.053   0.443  -1.144  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.727   1.982   0.023  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.045   1.759  -1.640  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.201   1.880  -0.016  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.868   0.453   0.883  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.738  -0.897  -1.127  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.173   0.464  -2.111  1.00  0.00           H  
HETATM   28  H14 UNL     1       4.746   1.836   0.122  1.00  0.00           H  
HETATM   29  H15 UNL     1       6.701   0.100   0.816  1.00  0.00           H  
HETATM   30  H16 UNL     1       5.556  -2.326   0.703  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   14
CONECT   11   12   28
CONECT   12   13   13   29
CONECT   13   14   30
END
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SMILES for HMDB0037725 (Hexyl 2-furoate)

CCCCCCOC(=O)C1=CC=CO1
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INCHI for HMDB0037725 (Hexyl 2-furoate)

InChI=1S/C11H16O3/c1-2-3-4-5-8-14-11(12)10-7-6-9-13-10/h6-7,9H,2-5,8H2,1H3
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Synonyms
ValueSource
Hexyl 2-furoic acidGenerator
2-Furancarboxylic acid, hexyl esterHMDB
FEMA 2571HMDB
Hexyl 2-furancarboxylateHMDB
Hexyl furoateHMDB
Hexyl furan-2-carboxylic acidGenerator
Chemical FormulaC11H16O3
Average Molecular Weight196.2429
Monoisotopic Molecular Weight196.109944378
IUPAC Namehexyl furan-2-carboxylate
Traditional Namehexyl furan-2-carboxylate
CAS Registry Number39251-86-0
SMILES
CCCCCCOC(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C11H16O3/c1-2-3-4-5-8-14-11(12)10-7-6-9-13-10/h6-7,9H,2-5,8H2,1H3
InChI KeyKMLFVAGUWNPADU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassFuroic acid and derivatives
Direct ParentFuroic acid esters
Alternative Parents
Substituents
  • Furoic acid ester
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point105.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility56.45 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.650 (est)The Good Scents Company Information System
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 IDFDB016855
KNApSAcK IDNot Available
Chemspider ID55834
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61984
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005671
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.. .