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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:17:45 UTC

Update Date

2022-03-07 02:55:36 UTC

HMDB ID

HMDB0038017

Secondary Accession Numbers

HMDB38017

Metabolite Identification

Common Name

Ethyl 2-phenyl-3-furancarboxylate

Description

Ethyl 2-phenyl-3-furancarboxylate belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Ethyl 2-phenyl-3-furancarboxylate is a cherry and fruity tasting compound. Based on a literature review very few articles have been published on Ethyl 2-phenyl-3-furancarboxylate.

Structure

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

HMDB0038017
     RDKit          3D
Ethyl 2-phenyl-3-furancarboxylate
 28 29  0  0  0  0  0  0  0  0999 V2000
    3.3003    1.9867   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449    0.8649   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653    0.3017   -0.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053   -0.2971    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187   -0.3368    0.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -0.9069    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.7000    2.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -2.1837    3.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813   -1.7397    2.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241   -0.9501    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443   -0.3473    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    0.7565   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    1.1846   -1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    0.4710   -1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901   -0.6660   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429   -1.0510    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    1.5911   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.4253    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161    2.8155   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    1.2954   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    0.1379   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -1.8760    2.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -2.8415    3.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    1.3837   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    2.0785   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006    0.8235   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040   -1.2479   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726   -1.9721    0.6717 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  6  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  7 22  1  0
  8 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END


  Mrv0541 05061310102D          

 16 17  0  0  0  0            999 V2000
   -0.7117    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    1.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15  2  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038017

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=C(OC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O3/c1-2-15-13(14)11-8-9-16-12(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3

> <INCHI_KEY>
VMAQXZDICAYJMS-UHFFFAOYSA-N

> <FORMULA>
C13H12O3

> <MOLECULAR_WEIGHT>
216.2326

> <EXACT_MASS>
216.07864425

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.93083155721471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-phenylfuran-3-carboxylate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.0410027406666664

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.282088646923786

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
60.359

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-phenylfuran-3-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038017
     RDKit          3D
Ethyl 2-phenyl-3-furancarboxylate
 28 29  0  0  0  0  0  0  0  0999 V2000
    3.3003    1.9867   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449    0.8649   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653    0.3017   -0.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053   -0.2971    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187   -0.3368    0.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -0.9069    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.7000    2.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -2.1837    3.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813   -1.7397    2.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241   -0.9501    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443   -0.3473    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    0.7565   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    1.1846   -1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    0.4710   -1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901   -0.6660   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429   -1.0510    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    1.5911   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.4253    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161    2.8155   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    1.2954   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    0.1379   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -1.8760    2.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -2.8415    3.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    1.3837   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    2.0785   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006    0.8235   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040   -1.2479   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726   -1.9721    0.6717 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  6  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  7 22  1  0
  8 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 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      -1.329   2.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.184   3.291   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.136   8.895   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.802   8.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.469   8.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.802   6.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.469   6.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.366   1.905   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.906   1.905   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.136   5.815   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.890   3.370   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.136   4.275   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.425   3.846   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.105   5.352   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.281   2.815   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.381   3.370   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   15                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    9   11                                                       
CONECT    9    8   16                                                       
CONECT   10    6    7   12                                                  
CONECT   11    8   12   13                                                  
CONECT   12   10   11   16                                                  
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15    2   13                                                       
CONECT   16    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0038017
HETATM    1  C1  UNL     1       3.300   1.987  -0.827  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.545   0.865  -1.461  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.565   0.302  -0.657  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.705  -0.297   0.541  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.919  -0.337   0.971  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.711  -0.907   1.415  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.072  -1.700   2.538  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.116  -2.184   3.014  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.081  -1.740   2.276  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.624  -0.950   1.284  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.544  -0.347   0.342  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.379   0.756  -0.401  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.325   1.185  -1.346  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.483   0.471  -1.546  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.690  -0.666  -0.801  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.743  -1.051   0.110  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.274   1.591  -0.471  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.797   2.425   0.058  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.516   2.816  -1.534  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.024   1.295  -2.366  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.272   0.138  -1.874  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.039  -1.876   2.918  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.289  -2.842   3.873  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.536   1.384  -0.259  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.153   2.078  -1.926  1.00  0.00           H  
HETATM   26  H10 UNL     1      -4.201   0.823  -2.285  1.00  0.00           H  
HETATM   27  H11 UNL     1      -4.604  -1.248  -0.943  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.973  -1.972   0.672  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   10   10
CONECT    7    8    8   22
CONECT    8    9   23
CONECT    9   10
CONECT   10   11
CONECT   11   12   12   16
CONECT   12   13   24
CONECT   13   14   14   25
CONECT   14   15   26
CONECT   15   16   16   27
CONECT   16   28
END

HMDB0038017
     RDKit          3D
Ethyl 2-phenyl-3-furancarboxylate
 28 29  0  0  0  0  0  0  0  0999 V2000
    3.3003    1.9867   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449    0.8649   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653    0.3017   -0.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053   -0.2971    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187   -0.3368    0.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -0.9069    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.7000    2.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -2.1837    3.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813   -1.7397    2.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241   -0.9501    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443   -0.3473    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    0.7565   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    1.1846   -1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    0.4710   -1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901   -0.6660   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429   -1.0510    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    1.5911   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.4253    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161    2.8155   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    1.2954   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    0.1379   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -1.8760    2.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -2.8415    3.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    1.3837   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    2.0785   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006    0.8235   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040   -1.2479   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726   -1.9721    0.6717 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  6  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  7 22  1  0
  8 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 2-phenyl-3-furancarboxylic acid	Generator
2-Phenyl-3-carbethoxyfuran	HMDB
3-Furancarboxylic acid, 2-phenyl-, ethyl ester	HMDB
Ethyl 2-phenyl-3-furoate	HMDB
FEMA 3468	HMDB
Ethyl 2-phenylfuran-3-carboxylic acid	Generator

Chemical Formula

C₁₃H₁₂O₃

Average Molecular Weight

216.2326

Monoisotopic Molecular Weight

216.07864425

IUPAC Name

ethyl 2-phenylfuran-3-carboxylate

Traditional Name

ethyl 2-phenylfuran-3-carboxylate

CAS Registry Number

50626-02-3

SMILES

CCOC(=O)C1=C(OC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C13H12O3/c1-2-15-13(14)11-8-9-16-12(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3

InChI Key

VMAQXZDICAYJMS-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
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
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: HMDB0038017)
Cell membrane (HMDB: HMDB0038017)

Source

Exogenous

Exogenous (HMDB: HMDB0038017)

Food

Food (HMDB: HMDB0038017)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0038017)

Biological role

Nutrient (HMDB: HMDB0038017)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	331.00 to 332.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	40.54 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.418 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.063 g/L	ALOGPS
logP	3.53	ALOGPS
logP	3.04	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-4.3	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	4	ChemAxon
Refractivity	60.36 m³·mol⁻¹	ChemAxon
Polarizability	22.93 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]+	148.354	31661259
DarkChem	[M-H]-	148.655	31661259
DeepCCS	[M+H]+	150.432	30932474
DeepCCS	[M-H]-	148.067	30932474
DeepCCS	[M-2H]-	181.052	30932474
DeepCCS	[M+Na]+	156.518	30932474
AllCCS	[M+H]+	147.0	32859911
AllCCS	[M+H-H2O]+	142.7	32859911
AllCCS	[M+NH4]+	150.9	32859911
AllCCS	[M+Na]+	152.0	32859911
AllCCS	[M-H]-	150.1	32859911
AllCCS	[M+Na-2H]-	150.0	32859911
AllCCS	[M+HCOO]-	149.9	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.	7.83 minutes	32390414
Predicted by Siyang on May 30, 2022	15.6211 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.06 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2289.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	515.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	207.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	301.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	382.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	591.5 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	663.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	140.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1337.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	462.6 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	1438.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	433.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	500.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	451.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	447.6 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	28.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 2-phenyl-3-furancarboxylate	CCOC(=O)C1=C(OC=C1)C1=CC=CC=C1	2458.4	Standard polar	33892256
Ethyl 2-phenyl-3-furancarboxylate	CCOC(=O)C1=C(OC=C1)C1=CC=CC=C1	1738.0	Standard non polar	33892256
Ethyl 2-phenyl-3-furancarboxylate	CCOC(=O)C1=C(OC=C1)C1=CC=CC=C1	1669.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2900000000-45168a375add9d9ef930	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 2-phenyl-3-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 - Ethyl 2-phenyl-3-furancarboxylate 10V, Positive-QTOF	splash10-014i-0690000000-02c03dc5e70b49cc865a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 20V, Positive-QTOF	splash10-00xr-1920000000-6fbc9cf3c1043d4bedf2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 40V, Positive-QTOF	splash10-006x-8900000000-30893aa11591369b015e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 10V, Negative-QTOF	splash10-014i-1490000000-3014a850d5728edfe91e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 20V, Negative-QTOF	splash10-014l-1940000000-e52f3c868c7e96f783e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 40V, Negative-QTOF	splash10-03xu-2900000000-1ce386d011f673ad2ff8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 10V, Positive-QTOF	splash10-00di-0920000000-5a969f107a4582ce6edd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 20V, Positive-QTOF	splash10-00di-2900000000-6f7ebd044581be34d406	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 40V, Positive-QTOF	splash10-0096-9600000000-981665cf2f9aa29ffab1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 10V, Negative-QTOF	splash10-014l-0590000000-67095a3456e7a00cd1ab	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 20V, Negative-QTOF	splash10-0006-0910000000-93f5c64a7ab7cbc15907	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-phenyl-3-furancarboxylate 40V, Negative-QTOF	splash10-00kf-3900000000-21637b94e351c5c55a8b	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

FDB017225

KNApSAcK ID

Not Available

Chemspider ID

55854

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62007

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036371

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 Ethyl 2-phenyl-3-furancarboxylate (HMDB0038017)

MOL for HMDB0038017 (Ethyl 2-phenyl-3-furancarboxylate)

3D MOL for HMDB0038017 (Ethyl 2-phenyl-3-furancarboxylate)

3D SDF for HMDB0038017 (Ethyl 2-phenyl-3-furancarboxylate)

3D-SDF for HMDB0038017 (Ethyl 2-phenyl-3-furancarboxylate)

PDB for HMDB0038017 (Ethyl 2-phenyl-3-furancarboxylate)

3D PDB for HMDB0038017 (Ethyl 2-phenyl-3-furancarboxylate)

SMILES for HMDB0038017 (Ethyl 2-phenyl-3-furancarboxylate)

INCHI for HMDB0038017 (Ethyl 2-phenyl-3-furancarboxylate)

Structure for HMDB0038017 (Ethyl 2-phenyl-3-furancarboxylate)

3D Structure for HMDB0038017 (Ethyl 2-phenyl-3-furancarboxylate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra