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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:57:41 UTC

Update Date

2022-03-07 02:55:51 UTC

HMDB ID

HMDB0038627

Secondary Accession Numbers

HMDB38627

Metabolite Identification

Common Name

Ethyl 3,4,5-trimethoxybenzoate

Description

Ethyl 3,4,5-trimethoxybenzoate belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. Based on a literature review a significant number of articles have been published on Ethyl 3,4,5-trimethoxybenzoate.

Structure

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

HMDB0038627
     RDKit          3D
Ethyl 3,4,5-trimethoxybenzoate
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.9381    0.5544   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628   -0.5425    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -0.6227    0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    0.3702    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    1.4574    0.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451    0.2585    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    1.2667    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    1.1449    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    2.1873    0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    3.3887    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -0.0401   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451   -0.1447   -0.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066   -0.6348    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -1.0692   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044   -2.2399   -1.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560   -3.3526   -1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461   -0.9112   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    1.4943    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4594    0.7871   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9767    0.2335   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -0.4054    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -1.5093    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    2.1893    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536    4.1449    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996    3.2051    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    3.7220    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -0.2475    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -0.3164    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081   -1.7377    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -4.2600   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -3.5200   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -3.1058   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -1.7444   -0.5935 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
M  END


  Mrv0541 05061310332D          

 17 17  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  2  1  0  0  0  0
 14  9  1  0  0  0  0
 15  3  1  0  0  0  0
 15 10  1  0  0  0  0
 16  4  1  0  0  0  0
 16 11  1  0  0  0  0
 17  5  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038627

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O5/c1-5-17-12(13)8-6-9(14-2)11(16-4)10(7-8)15-3/h6-7H,5H2,1-4H3

> <INCHI_KEY>
UEOFNBCUGJADBM-UHFFFAOYSA-N

> <FORMULA>
C12H16O5

> <MOLECULAR_WEIGHT>
240.2524

> <EXACT_MASS>
240.099773622

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.11048454093191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3,4,5-trimethoxybenzoate

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
1.8605169376666664

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.457134689453892

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
62.22150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3,4,5-trimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038627
     RDKit          3D
Ethyl 3,4,5-trimethoxybenzoate
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.9381    0.5544   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628   -0.5425    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -0.6227    0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    0.3702    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    1.4574    0.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451    0.2585    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    1.2667    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    1.1449    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    2.1873    0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    3.3887    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -0.0401   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451   -0.1447   -0.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066   -0.6348    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -1.0692   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044   -2.2399   -1.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560   -3.3526   -1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461   -0.9112   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    1.4943    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4594    0.7871   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9767    0.2335   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -0.4054    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -1.5093    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    2.1893    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536    4.1449    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996    3.2051    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    3.7220    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -0.2475    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -0.3164    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081   -1.7377    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -4.2600   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -3.5200   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -3.1058   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -1.7444   -0.5935 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  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   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5    1   17                                                       
CONECT    6    8    9                                                       
CONECT    7    8   10                                                       
CONECT    8    6    7   12                                                  
CONECT    9    6   11   14                                                  
CONECT   10    7   11   15                                                  
CONECT   11    9   10   16                                                  
CONECT   12    8   13   17                                                  
CONECT   13   12                                                            
CONECT   14    2    9                                                       
CONECT   15    3   10                                                       
CONECT   16    4   11                                                       
CONECT   17    5   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0038627
HETATM    1  C1  UNL     1       4.938   0.554  -0.327  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.263  -0.543   0.433  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.879  -0.623   0.183  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.974   0.370   0.422  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.378   1.457   0.904  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.545   0.258   0.154  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.346   1.267   0.401  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.681   1.145   0.143  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.555   2.187   0.406  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.045   3.389   0.949  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.187  -0.040  -0.393  1.00  0.00           C  
HETATM   12  O4  UNL     1      -3.545  -0.145  -0.648  1.00  0.00           O  
HETATM   13  C9  UNL     1      -4.407  -0.635   0.362  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.296  -1.069  -0.648  1.00  0.00           C  
HETATM   15  O5  UNL     1      -1.804  -2.240  -1.179  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.956  -3.353  -1.472  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.046  -0.911  -0.375  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.040   1.494   0.286  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.459   0.787  -1.295  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.977   0.233  -0.551  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.499  -0.405   1.510  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.722  -1.509   0.135  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.082   2.189   0.823  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.854   4.145   1.051  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.600   3.205   1.953  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.226   3.722   0.287  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.062  -0.248   1.353  1.00  0.00           H  
HETATM   28  H11 UNL     1      -5.459  -0.316   0.222  1.00  0.00           H  
HETATM   29  H12 UNL     1      -4.308  -1.738   0.415  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.534  -4.260  -1.675  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.309  -3.520  -0.580  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.325  -3.106  -2.355  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.693  -1.744  -0.594  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   17
CONECT    7    8   23
CONECT    8    9   11   11
CONECT    9   10
CONECT   10   24   25   26
CONECT   11   12   14
CONECT   12   13
CONECT   13   27   28   29
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   30   31   32
CONECT   17   33
END

HMDB0038627
     RDKit          3D
Ethyl 3,4,5-trimethoxybenzoate
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.9381    0.5544   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628   -0.5425    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -0.6227    0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    0.3702    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    1.4574    0.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451    0.2585    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    1.2667    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    1.1449    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    2.1873    0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    3.3887    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -0.0401   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451   -0.1447   -0.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066   -0.6348    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -1.0692   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044   -2.2399   -1.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560   -3.3526   -1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461   -0.9112   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    1.4943    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4594    0.7871   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9767    0.2335   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -0.4054    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -1.5093    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    2.1893    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536    4.1449    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996    3.2051    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    3.7220    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -0.2475    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -0.3164    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081   -1.7377    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -4.2600   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -3.5200   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -3.1058   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -1.7444   -0.5935 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 3,4,5-trimethoxybenzoic acid	Generator

Chemical Formula

C₁₂H₁₆O₅

Average Molecular Weight

240.2524

Monoisotopic Molecular Weight

240.099773622

IUPAC Name

ethyl 3,4,5-trimethoxybenzoate

Traditional Name

ethyl 3,4,5-trimethoxybenzoate

CAS Registry Number

6178-44-5

SMILES

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

InChI Identifier

InChI=1S/C12H16O5/c1-5-17-12(13)8-6-9(14-2)11(16-4)10(7-8)15-3/h6-7H,5H2,1-4H3

InChI Key

UEOFNBCUGJADBM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

Gallic acid or derivatives
M-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzoate ester
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Alkyl aryl ether
Carboxylic acid ester
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038627)
Cytoplasm (HMDB: HMDB0038627)

Source

Exogenous

Food

Food (HMDB: HMDB0038627)

Not Available

Nutrient (HMDB: HMDB0038627)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	50 - 51 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	732 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.59 g/L	ALOGPS
logP	2.29	ALOGPS
logP	1.86	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	62.22 m³·mol⁻¹	ChemAxon
Polarizability	25.11 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	157.822	31661259
DarkChem	[M-H]-	157.856	31661259
DeepCCS	[M+H]+	155.978	30932474
DeepCCS	[M-H]-	153.62	30932474
DeepCCS	[M-2H]-	186.506	30932474
DeepCCS	[M+Na]+	162.072	30932474
AllCCS	[M+H]+	154.0	32859911
AllCCS	[M+H-H2O]+	150.3	32859911
AllCCS	[M+NH4]+	157.4	32859911
AllCCS	[M+Na]+	158.4	32859911
AllCCS	[M-H]-	156.7	32859911
AllCCS	[M+Na-2H]-	157.2	32859911
AllCCS	[M+HCOO]-	157.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 3,4,5-trimethoxybenzoate	CCOC(=O)C1=CC(OC)=C(OC)C(OC)=C1	2724.5	Standard polar	33892256
Ethyl 3,4,5-trimethoxybenzoate	CCOC(=O)C1=CC(OC)=C(OC)C(OC)=C1	1791.0	Standard non polar	33892256
Ethyl 3,4,5-trimethoxybenzoate	CCOC(=O)C1=CC(OC)=C(OC)C(OC)=C1	1802.6	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 3,4,5-trimethoxybenzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-2910000000-f6805ed2eaa4b9523c7d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 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 3,4,5-trimethoxybenzoate 10V, Positive-QTOF	splash10-0006-0090000000-70d1a2ef6f9b5eecff57	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 20V, Positive-QTOF	splash10-0006-1290000000-925308de6cc68ced6970	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 40V, Positive-QTOF	splash10-001i-3910000000-1032d3549f81815a3b33	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 10V, Negative-QTOF	splash10-000i-0090000000-18318ae62f696ff209cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 20V, Negative-QTOF	splash10-000i-0690000000-eede7aa1e142a125e297	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 40V, Negative-QTOF	splash10-0fb9-3910000000-2c11fe9de0358841f365	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 10V, Negative-QTOF	splash10-000i-0090000000-e32943791c00d76f4806	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 20V, Negative-QTOF	splash10-03xr-0690000000-f2052f1c4268808bd80f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 40V, Negative-QTOF	splash10-0159-8900000000-7c4093f8ce10b19fd329	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 10V, Positive-QTOF	splash10-0006-0390000000-903a949fba0e93f283ce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 20V, Positive-QTOF	splash10-00kf-0690000000-282b7c9b6208b818bcf0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 40V, Positive-QTOF	splash10-1001-3900000000-8c142e8d68bf6558c114	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB018021

KNApSAcK ID

Not Available

Chemspider ID

201389

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

231162

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1869961

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 3,4,5-trimethoxybenzoate (HMDB0038627)

MOL for HMDB0038627 (Ethyl 3,4,5-trimethoxybenzoate)

3D MOL for HMDB0038627 (Ethyl 3,4,5-trimethoxybenzoate)

3D SDF for HMDB0038627 (Ethyl 3,4,5-trimethoxybenzoate)

3D-SDF for HMDB0038627 (Ethyl 3,4,5-trimethoxybenzoate)

PDB for HMDB0038627 (Ethyl 3,4,5-trimethoxybenzoate)

3D PDB for HMDB0038627 (Ethyl 3,4,5-trimethoxybenzoate)

SMILES for HMDB0038627 (Ethyl 3,4,5-trimethoxybenzoate)

INCHI for HMDB0038627 (Ethyl 3,4,5-trimethoxybenzoate)

Structure for HMDB0038627 (Ethyl 3,4,5-trimethoxybenzoate)

3D Structure for HMDB0038627 (Ethyl 3,4,5-trimethoxybenzoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra