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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:58:52 UTC

Update Date

2022-03-07 02:55:28 UTC

HMDB ID

HMDB0037723

Secondary Accession Numbers

HMDB37723

Metabolite Identification

Common Name

2-Phenylethyl 2-furancarboxylate

Description

2-Phenylethyl 2-furancarboxylate belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. 2-Phenylethyl 2-furancarboxylate is a honey, mushroom, and musty tasting compound. Based on a literature review very few articles have been published on 2-Phenylethyl 2-furancarboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0037723
     RDKit          3D
2-Phenylethyl 2-furancarboxylate
 28 29  0  0  0  0  0  0  0  0999 V2000
    0.4028    0.9212    0.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    0.1176    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372   -1.1824    0.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -1.7112    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -1.7961    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484   -0.6430    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.3942   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848    0.6669   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    1.5135   -0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582    1.2793    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    0.2162    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    0.5899   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -0.2591   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    0.4913   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405    1.7810   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    1.7659   -0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -2.8013    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -1.3699    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -2.5815   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -2.3019    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581   -1.0356   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666    0.8780   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    2.3593   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041    1.9723    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985    0.0610    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756   -1.3212   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005    0.1436   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    2.6406   -1.8759 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11  6  1  0
 16 12  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
M  END


  Mrv0541 05061309582D          

 16 17  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405    1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731    0.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  9  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037723

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(OCCC1=CC=CC=C1)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O3/c14-13(12-7-4-9-15-12)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2

> <INCHI_KEY>
QKPSYARWSBJEDY-UHFFFAOYSA-N

> <FORMULA>
C13H12O3

> <MOLECULAR_WEIGHT>
216.2326

> <EXACT_MASS>
216.07864425

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.023086702239414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenylethyl furan-2-carboxylate

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.0501037463333334

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.619162736299763

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
59.841800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-furoic acid, phenethyl ester

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037723
     RDKit          3D
2-Phenylethyl 2-furancarboxylate
 28 29  0  0  0  0  0  0  0  0999 V2000
    0.4028    0.9212    0.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    0.1176    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372   -1.1824    0.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -1.7112    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -1.7961    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484   -0.6430    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.3942   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848    0.6669   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    1.5135   -0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582    1.2793    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    0.2162    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    0.5899   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -0.2591   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    0.4913   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405    1.7810   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    1.7659   -0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -2.8013    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -1.3699    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -2.5815   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -2.3019    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581   -1.0356   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666    0.8780   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    2.3593   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041    1.9723    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985    0.0610    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756   -1.3212   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005    0.1436   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    2.6406   -1.8759 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11  6  1  0
 16 12  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
M  END

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      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.439   2.562   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.409   3.706   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.669   1.228   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.163   1.548   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    7    9                                                       
CONECT    5    2   11                                                       
CONECT    6    3   11                                                       
CONECT    7    4   12                                                       
CONECT    8   10   11                                                       
CONECT    9    4   15                                                       
CONECT   10    8   16                                                       
CONECT   11    5    6    8                                                  
CONECT   12    7   13   15                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13                                                            
CONECT   15    9   12                                                       
CONECT   16   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0037723
HETATM    1  O1  UNL     1       0.403   0.921   0.665  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.298   0.118   0.364  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.137  -1.182   0.742  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.051  -1.711   1.425  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.256  -1.796   0.779  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.948  -0.643   0.257  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.780  -0.394  -1.104  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.385   0.667  -1.727  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.183   1.514  -0.989  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.358   1.279   0.360  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.744   0.216   0.951  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.487   0.590  -0.381  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.507  -0.259  -0.739  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.470   0.491  -1.425  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.940   1.781  -1.430  1.00  0.00           C  
HETATM   16  O3  UNL     1       2.783   1.766  -0.804  1.00  0.00           O  
HETATM   17  H1  UNL     1       0.371  -2.801   1.594  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.014  -1.370   2.501  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.193  -2.582  -0.043  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.005  -2.302   1.481  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.158  -1.036  -1.732  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.267   0.878  -2.786  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.668   2.359  -1.473  1.00  0.00           H  
HETATM   24  H8  UNL     1      -4.004   1.972   0.936  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.899   0.061   1.995  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.576  -1.321  -0.538  1.00  0.00           H  
HETATM   27  H11 UNL     1       5.401   0.144  -1.848  1.00  0.00           H  
HETATM   28  H12 UNL     1       4.411   2.641  -1.876  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7    7   11
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   25
CONECT   12   13   13   16
CONECT   13   14   26
CONECT   14   15   15   27
CONECT   15   16   28
END

HMDB0037723
     RDKit          3D
2-Phenylethyl 2-furancarboxylate
 28 29  0  0  0  0  0  0  0  0999 V2000
    0.4028    0.9212    0.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    0.1176    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372   -1.1824    0.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -1.7112    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -1.7961    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484   -0.6430    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.3942   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848    0.6669   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    1.5135   -0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582    1.2793    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    0.2162    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    0.5899   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -0.2591   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    0.4913   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405    1.7810   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    1.7659   -0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -2.8013    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -1.3699    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -2.5815   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -2.3019    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581   -1.0356   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666    0.8780   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    2.3593   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041    1.9723    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985    0.0610    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756   -1.3212   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005    0.1436   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    2.6406   -1.8759 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11  6  1  0
 16 12  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Phenylethyl 2-furancarboxylic acid	Generator
2-Furancarboxylic acid, 2-phenylethyl ester	HMDB
2-Furanecarboxylic acid, 2-phenylethyl ester	HMDB
2-Furoic acid, phenethyl ester	HMDB
2-Phenylethyl 2-furoate	HMDB
beta-Phenylethyl furoate	HMDB
FEMA 2865	HMDB
Phenethyl 2-furoate	HMDB
2-Phenylethyl furan-2-carboxylic acid	Generator

Chemical Formula

C₁₃H₁₂O₃

Average Molecular Weight

216.2326

Monoisotopic Molecular Weight

216.07864425

IUPAC Name

2-phenylethyl furan-2-carboxylate

Traditional Name

2-furoic acid, phenethyl ester

CAS Registry Number

7149-32-8

SMILES

O=C(OCCC1=CC=CC=C1)C1=CC=CO1

InChI Identifier

InChI=1S/C13H12O3/c14-13(12-7-4-9-15-12)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2

InChI Key

QKPSYARWSBJEDY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furans

Sub Class

Furoic acid and derivatives

Direct Parent

Furoic acid esters

Alternative Parents

Substituents

Furoic acid ester
Benzenoid
Monocyclic benzene moiety
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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0037723)
Cell membrane (HMDB: HMDB0037723)

Source

Exogenous

Exogenous (HMDB: HMDB0037723)

Food

Food (HMDB: HMDB0037723)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037723)

Biological role

Nutrient (HMDB: HMDB0037723)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	169.00 °C. @ 30.00 mm Hg	The Good Scents Company Information System
Water Solubility	73.69 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.082 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.065 g/L	ALOGPS
logP	3.03	ALOGPS
logP	3.05	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	59.84 m³·mol⁻¹	ChemAxon
Polarizability	23.02 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	148.565	31661259
DarkChem	[M-H]-	148.345	31661259
DeepCCS	[M+H]+	147.437	30932474
DeepCCS	[M-H]-	145.049	30932474
DeepCCS	[M-2H]-	179.628	30932474
DeepCCS	[M+Na]+	154.105	30932474
AllCCS	[M+H]+	148.3	32859911
AllCCS	[M+H-H2O]+	144.1	32859911
AllCCS	[M+NH4]+	152.2	32859911
AllCCS	[M+Na]+	153.4	32859911
AllCCS	[M-H]-	151.0	32859911
AllCCS	[M+Na-2H]-	150.8	32859911
AllCCS	[M+HCOO]-	150.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.28 minutes	32390414
Predicted by Siyang on May 30, 2022	15.6946 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.14 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1960.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	527.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	205.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	312.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	301.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	633.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	666.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	129.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1418.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	531.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1447.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	426.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	441.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	454.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	439.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	21.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Phenylethyl 2-furancarboxylate	O=C(OCCC1=CC=CC=C1)C1=CC=CO1	2496.3	Standard polar	33892256
2-Phenylethyl 2-furancarboxylate	O=C(OCCC1=CC=CC=C1)C1=CC=CO1	1751.7	Standard non polar	33892256
2-Phenylethyl 2-furancarboxylate	O=C(OCCC1=CC=CC=C1)C1=CC=CO1	1720.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Phenylethyl 2-furancarboxylate EI-B (Non-derivatized)	splash10-0udj-8900000000-25d5d3ade6100e5acda9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Phenylethyl 2-furancarboxylate EI-B (Non-derivatized)	splash10-0udj-8900000000-25d5d3ade6100e5acda9	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl 2-furancarboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000g-9100000000-4816f9d298a13b9c5f86	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl 2-furancarboxylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 10V, Positive-QTOF	splash10-014i-0490000000-a895adca2cd86ecc4314	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 20V, Positive-QTOF	splash10-0a4i-1910000000-8e76c2d409e383a175b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 40V, Positive-QTOF	splash10-0a4i-9400000000-3374cc84f7f22311463d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 10V, Negative-QTOF	splash10-014i-0390000000-4ff3c221e0c75aeec803	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 20V, Negative-QTOF	splash10-03xr-5920000000-74046930083395c3b6a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 40V, Negative-QTOF	splash10-014i-9200000000-b346087a1788371f270a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 10V, Negative-QTOF	splash10-014i-2190000000-c5bc509cbcdb187cfbba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 20V, Negative-QTOF	splash10-014i-9100000000-8a32e36c0c2f01d846f1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 40V, Negative-QTOF	splash10-014i-9000000000-171a111f1a9a8b425292	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 10V, Positive-QTOF	splash10-0a4i-2930000000-4cc8dc1098047387fe3d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 20V, Positive-QTOF	splash10-052g-9400000000-6a12ea739fbeafb9ee10	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 40V, Positive-QTOF	splash10-056v-9200000000-f908b6fd7b12aef8e0b4	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016853

KNApSAcK ID

Not Available

Chemspider ID

220359

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

251531

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1033701

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Phenylethyl 2-furancarboxylate (HMDB0037723)

MOL for HMDB0037723 (2-Phenylethyl 2-furancarboxylate)

3D MOL for HMDB0037723 (2-Phenylethyl 2-furancarboxylate)

3D SDF for HMDB0037723 (2-Phenylethyl 2-furancarboxylate)

3D-SDF for HMDB0037723 (2-Phenylethyl 2-furancarboxylate)

PDB for HMDB0037723 (2-Phenylethyl 2-furancarboxylate)

3D PDB for HMDB0037723 (2-Phenylethyl 2-furancarboxylate)

SMILES for HMDB0037723 (2-Phenylethyl 2-furancarboxylate)

INCHI for HMDB0037723 (2-Phenylethyl 2-furancarboxylate)

Structure for HMDB0037723 (2-Phenylethyl 2-furancarboxylate)

3D Structure for HMDB0037723 (2-Phenylethyl 2-furancarboxylate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra