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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:56:30 UTC

Update Date

2022-03-07 02:55:27 UTC

HMDB ID

HMDB0037679

Secondary Accession Numbers

HMDB37679

Metabolite Identification

Common Name

Guaicyl phenylacetate

Description

Guaicyl phenylacetate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Guaicyl phenylacetate is a balsam, floral, and heavy tasting compound. Based on a literature review very few articles have been published on Guaicyl phenylacetate.

Structure

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

HMDB0037679
     RDKit          3D
Guaicyl phenylacetate
 32 33  0  0  0  0  0  0  0  0999 V2000
   -2.9343    2.8020    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    1.8048   -0.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    0.5279   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    0.2160    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242   -1.0704    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -2.0236   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -1.7521   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442   -0.4421   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -0.1111   -1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.2064   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -0.6062    0.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122    0.1401   -1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -0.0354   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052    0.9309    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013    0.7340    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -0.4855    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215   -1.4792    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -1.2687   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    3.7175    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    3.0691    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982    2.4375    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721    0.9523    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3606   -1.2855    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523   -3.0269   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -2.5165   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -0.4877   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    1.1985   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330    1.9022    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685    1.5398    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898   -0.6354    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153   -2.4539    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687   -2.0858   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8  3  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
M  END


  Mrv0541 05061309562D          

 18 19  0  0  0  0            999 V2000
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17  1  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037679

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1OC(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O3/c1-17-13-9-5-6-10-14(13)18-15(16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3

> <INCHI_KEY>
KNVYLIIBQXVDKC-UHFFFAOYSA-N

> <FORMULA>
C15H14O3

> <MOLECULAR_WEIGHT>
242.2699

> <EXACT_MASS>
242.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.647072366819465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxyphenyl 2-phenylacetate

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.2571753443333327

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9004704146808065

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
68.37550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxyphenyl 2-phenylacetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037679
     RDKit          3D
Guaicyl phenylacetate
 32 33  0  0  0  0  0  0  0  0999 V2000
   -2.9343    2.8020    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    1.8048   -0.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    0.5279   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    0.2160    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242   -1.0704    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -2.0236   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -1.7521   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442   -0.4421   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -0.1111   -1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.2064   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -0.6062    0.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122    0.1401   -1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -0.0354   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052    0.9309    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013    0.7340    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -0.4855    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215   -1.4792    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -1.2687   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    3.7175    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    3.0691    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982    2.4375    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721    0.9523    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3606   -1.2855    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523   -3.0269   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -2.5165   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -0.4877   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    1.1985   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330    1.9022    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685    1.5398    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898   -0.6354    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153   -2.4539    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687   -2.0858   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8  3  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  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       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    3   12                                                       
CONECT    8    4   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   14                                                       
CONECT   11   12   15                                                       
CONECT   12    7    8   11                                                  
CONECT   13    9   14   17                                                  
CONECT   14   10   13   18                                                  
CONECT   15   11   16   18                                                  
CONECT   16   15                                                            
CONECT   17    1   13                                                       
CONECT   18   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0037679
HETATM    1  C1  UNL     1      -2.934   2.802   0.669  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.229   1.805  -0.041  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.724   0.528  -0.085  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.895   0.216   0.555  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.424  -1.070   0.529  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.717  -2.024  -0.170  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.534  -1.752  -0.828  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.044  -0.442  -0.772  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.867  -0.111  -1.410  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.354  -0.206  -0.764  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.350  -0.606   0.427  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.612   0.140  -1.424  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.797  -0.035  -0.550  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.305   0.931   0.250  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.401   0.734   1.046  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.026  -0.486   1.049  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.521  -1.479   0.242  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.419  -1.269  -0.553  1.00  0.00           C  
HETATM   19  H1  UNL     1      -2.306   3.717   0.772  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.895   3.069   0.180  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.198   2.437   1.694  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.472   0.952   1.114  1.00  0.00           H  
HETATM   23  H5  UNL     1      -5.361  -1.285   1.050  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.152  -3.027  -0.176  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.999  -2.517  -1.369  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.772  -0.488  -2.323  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.620   1.198  -1.801  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.833   1.902   0.267  1.00  0.00           H  
HETATM   29  H11 UNL     1       4.769   1.540   1.667  1.00  0.00           H  
HETATM   30  H12 UNL     1       5.890  -0.635   1.679  1.00  0.00           H  
HETATM   31  H13 UNL     1       5.015  -2.454   0.240  1.00  0.00           H  
HETATM   32  H14 UNL     1       3.069  -2.086  -1.166  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   22
CONECT    5    6    6   23
CONECT    6    7   24
CONECT    7    8    8   25
CONECT    8    9
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   26   27
CONECT   13   14   14   18
CONECT   14   15   28
CONECT   15   16   16   29
CONECT   16   17   30
CONECT   17   18   18   31
CONECT   18   32
END

HMDB0037679
     RDKit          3D
Guaicyl phenylacetate
 32 33  0  0  0  0  0  0  0  0999 V2000
   -2.9343    2.8020    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    1.8048   -0.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    0.5279   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    0.2160    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242   -1.0704    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -2.0236   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -1.7521   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442   -0.4421   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -0.1111   -1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.2064   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -0.6062    0.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122    0.1401   -1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -0.0354   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052    0.9309    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013    0.7340    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -0.4855    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215   -1.4792    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -1.2687   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    3.7175    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    3.0691    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982    2.4375    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721    0.9523    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3606   -1.2855    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523   -3.0269   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -2.5165   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -0.4877   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    1.1985   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330    1.9022    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685    1.5398    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898   -0.6354    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153   -2.4539    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687   -2.0858   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8  3  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Guaicyl phenylacetic acid	Generator
2-Methoxyphenyl phenylacetate	HMDB
Acetic acid, phenyl-, O-methoxyphenyl ester	HMDB
Benzeneacetic acid, 2-methoxyphenyl ester	HMDB
FEMA 2535	HMDB
Guaiacol phenylacetate	HMDB
Guaiacyl phenyl acetate	HMDB
Guaiacyl phenylacetate	HMDB
O-Methoxyphenyl phenylacetate	HMDB
O-Methylcatechol acetate	HMDB
2-Methoxyphenyl 2-phenylacetic acid	Generator

Chemical Formula

C₁₅H₁₄O₃

Average Molecular Weight

242.2699

Monoisotopic Molecular Weight

242.094294314

IUPAC Name

2-methoxyphenyl 2-phenylacetate

Traditional Name

2-methoxyphenyl 2-phenylacetate

CAS Registry Number

4112-89-4

SMILES

COC1=CC=CC=C1OC(=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C15H14O3/c1-17-13-9-5-6-10-14(13)18-15(16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3

InChI Key

KNVYLIIBQXVDKC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0037679)
Cell membrane (HMDB: HMDB0037679)

Source

Exogenous

Exogenous (HMDB: HMDB0037679)

Food

Food (HMDB: HMDB0037679)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037679)

Biological role

Nutrient (HMDB: HMDB0037679)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	32 °C	Not Available
Boiling Point	150.00 °C. @ 0.40 mm Hg	The Good Scents Company Information System
Water Solubility	33.99 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.041 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0056 g/L	ALOGPS
logP	3.44	ALOGPS
logP	3.26	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	68.38 m³·mol⁻¹	ChemAxon
Polarizability	25.65 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]+	157.183	31661259
DarkChem	[M-H]-	158.347	31661259
DeepCCS	[M+H]+	155.43	30932474
DeepCCS	[M-H]-	153.072	30932474
DeepCCS	[M-2H]-	186.105	30932474
DeepCCS	[M+Na]+	161.523	30932474
AllCCS	[M+H]+	155.0	32859911
AllCCS	[M+H-H2O]+	151.0	32859911
AllCCS	[M+NH4]+	158.7	32859911
AllCCS	[M+Na]+	159.8	32859911
AllCCS	[M-H]-	158.4	32859911
AllCCS	[M+Na-2H]-	158.1	32859911
AllCCS	[M+HCOO]-	157.8	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.	7.7 minutes	32390414
Predicted by Siyang on May 30, 2022	15.5794 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.75 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2294.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	495.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	200.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	270.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	280.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	700.4 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	654.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	123.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1407.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	530.6 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	1455.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	403.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	427.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	385.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	405.7 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	17.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Guaicyl phenylacetate	COC1=CC=CC=C1OC(=O)CC1=CC=CC=C1	2760.8	Standard polar	33892256
Guaicyl phenylacetate	COC1=CC=CC=C1OC(=O)CC1=CC=CC=C1	1917.2	Standard non polar	33892256
Guaicyl phenylacetate	COC1=CC=CC=C1OC(=O)CC1=CC=CC=C1	1943.9	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 - Guaicyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-0a874cb5c2b886d6eac9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guaicyl phenylacetate 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 - Guaicyl phenylacetate 10V, Positive-QTOF	splash10-0006-1690000000-2560c199a758ce95d91c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaicyl phenylacetate 20V, Positive-QTOF	splash10-016u-2910000000-39fe61f595734fbd9fad	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaicyl phenylacetate 40V, Positive-QTOF	splash10-05mo-9800000000-1bbfaaf8e2ef7a5a7f5a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaicyl phenylacetate 10V, Negative-QTOF	splash10-0006-0490000000-08a03341711fcfbea5f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaicyl phenylacetate 20V, Negative-QTOF	splash10-05fu-1940000000-7d9386161dd048fdc121	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaicyl phenylacetate 40V, Negative-QTOF	splash10-0a4i-6900000000-4843f7527908d31bc934	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaicyl phenylacetate 10V, Positive-QTOF	splash10-00mo-4930000000-7ab45d72895f3df79ba3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaicyl phenylacetate 20V, Positive-QTOF	splash10-0006-9700000000-ef2dd842509d58dc3955	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaicyl phenylacetate 40V, Positive-QTOF	splash10-0006-9400000000-ef107f7a04cbdd89a5de	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaicyl phenylacetate 10V, Negative-QTOF	splash10-00dl-0960000000-1e7b8fb7f56e8f5ad0e5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaicyl phenylacetate 20V, Negative-QTOF	splash10-0a4i-4900000000-a9fb9a44b83487716b5c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaicyl phenylacetate 40V, Negative-QTOF	splash10-0006-9100000000-6e0abbea0aa7af46d259	2021-09-25	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

FDB016806

KNApSAcK ID

Not Available

Chemspider ID

55267

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61331

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1010001

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 Guaicyl phenylacetate (HMDB0037679)

MOL for HMDB0037679 (Guaicyl phenylacetate)

3D MOL for HMDB0037679 (Guaicyl phenylacetate)

3D SDF for HMDB0037679 (Guaicyl phenylacetate)

3D-SDF for HMDB0037679 (Guaicyl phenylacetate)

PDB for HMDB0037679 (Guaicyl phenylacetate)

3D PDB for HMDB0037679 (Guaicyl phenylacetate)

SMILES for HMDB0037679 (Guaicyl phenylacetate)

INCHI for HMDB0037679 (Guaicyl phenylacetate)

Structure for HMDB0037679 (Guaicyl phenylacetate)

3D Structure for HMDB0037679 (Guaicyl phenylacetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra