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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:15:13 UTC

Update Date

2022-03-07 02:57:04 UTC

HMDB ID

HMDB0041560

Secondary Accession Numbers

HMDB41560

Metabolite Identification

Common Name

2,4,6-Trimethoxyphenyl acetate

Description

2,4,6-Trimethoxyphenyl acetate 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. Based on a literature review a small amount of articles have been published on 2,4,6-Trimethoxyphenyl acetate.

Structure

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

HMDB0041560
     RDKit          3D
2,4,6-Trimethoxyphenyl acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.1977    0.6002   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -0.4787   -0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -0.3274   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -1.4617   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437   -1.3650   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -2.5229   -0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368   -3.8079   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046   -0.1118   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    0.0154   -0.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    0.0327    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806    0.1799    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -0.0748    2.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    1.0069   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972    2.2566   -0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    3.4575   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744    0.9338   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556    1.0829   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8850    1.3451    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    0.2601   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -2.4546   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378   -4.0748    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -3.8252   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -4.5786   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -0.7547    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    0.3558    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    0.9945    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    4.3028   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    3.4897   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481    3.7132    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    1.8110   -0.2254 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  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
M  END


  Mrv0541 05061312462D          

 16 16  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    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
    0.0000   -1.6500    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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 13  2  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041560

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=C(OC(C)=O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O5/c1-7(12)16-11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3

> <INCHI_KEY>
LQLIWGLJAHTMMY-UHFFFAOYSA-N

> <FORMULA>
C11H14O5

> <MOLECULAR_WEIGHT>
226.2259

> <EXACT_MASS>
226.084123558

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.52746917374364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,6-trimethoxyphenyl acetate

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.1074929933333328

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.417275340116439

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
56.58000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trimethoxyphenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041560
     RDKit          3D
2,4,6-Trimethoxyphenyl acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.1977    0.6002   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -0.4787   -0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -0.3274   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -1.4617   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437   -1.3650   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -2.5229   -0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368   -3.8079   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046   -0.1118   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    0.0154   -0.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    0.0327    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806    0.1799    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -0.0748    2.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    1.0069   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972    2.2566   -0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    3.4575   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744    0.9338   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556    1.0829   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8850    1.3451    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    0.2601   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -2.4546   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378   -4.0748    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -3.8252   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -4.5786   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -0.7547    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    0.3558    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    0.9945    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    4.3028   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    3.4897   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481    3.7132    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    1.8110   -0.2254 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  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   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  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334   3.850   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
CONECT    1    7                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5    8    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1   12   16                                                  
CONECT    8    5    6   13                                                  
CONECT    9    5   11   14                                                  
CONECT   10    6   11   15                                                  
CONECT   11    9   10   16                                                  
CONECT   12    7                                                            
CONECT   13    2    8                                                       
CONECT   14    3    9                                                       
CONECT   15    4   10                                                       
CONECT   16    7   11                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0041560
HETATM    1  C1  UNL     1      -4.198   0.600  -0.380  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.289  -0.479  -0.396  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.926  -0.327  -0.330  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.130  -1.462  -0.354  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.244  -1.365  -0.290  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.015  -2.523  -0.316  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.437  -3.808  -0.406  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.805  -0.112  -0.203  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.163   0.015  -0.138  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.907   0.033   1.032  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.381   0.180   0.903  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.308  -0.075   2.115  1.00  0.00           O  
HETATM   13  C9  UNL     1       0.004   1.007  -0.180  1.00  0.00           C  
HETATM   14  O5  UNL     1       0.597   2.257  -0.092  1.00  0.00           O  
HETATM   15  C10 UNL     1      -0.122   3.457  -0.062  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.374   0.934  -0.243  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.256   1.083  -1.378  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.885   1.345   0.408  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.218   0.260  -0.075  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.598  -2.455  -0.424  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.038  -4.075   0.563  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.327  -3.825  -1.238  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.190  -4.579  -0.623  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.745  -0.755   0.418  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.869   0.356   1.884  1.00  0.00           H  
HETATM   26  H10 UNL     1       4.568   0.995   0.182  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.560   4.303  -0.370  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.977   3.490  -0.763  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.448   3.713   0.979  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.004   1.811  -0.225  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   16
CONECT    4    5   20
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   21   22   23
CONECT    8    9   13
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   24   25   26
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   27   28   29
CONECT   16   30
END

HMDB0041560
     RDKit          3D
2,4,6-Trimethoxyphenyl acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.1977    0.6002   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -0.4787   -0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -0.3274   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -1.4617   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437   -1.3650   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -2.5229   -0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368   -3.8079   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046   -0.1118   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    0.0154   -0.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    0.0327    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806    0.1799    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -0.0748    2.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    1.0069   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972    2.2566   -0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    3.4575   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744    0.9338   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556    1.0829   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8850    1.3451    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    0.2601   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -2.4546   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378   -4.0748    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -3.8252   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -4.5786   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -0.7547    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    0.3558    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    0.9945    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    4.3028   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    3.4897   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481    3.7132    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    1.8110   -0.2254 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  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4,6-Trimethoxyphenyl acetic acid	Generator

Chemical Formula

C₁₁H₁₄O₅

Average Molecular Weight

226.2259

Monoisotopic Molecular Weight

226.084123558

IUPAC Name

2,4,6-trimethoxyphenyl acetate

Traditional Name

2,4,6-trimethoxyphenyl acetate

CAS Registry Number

30225-90-2

SMILES

COC1=CC(OC)=C(OC(C)=O)C(OC)=C1

InChI Identifier

InChI=1S/C11H14O5/c1-7(12)16-11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3

InChI Key

LQLIWGLJAHTMMY-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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041560)
Cytoplasm (HMDB: HMDB0041560)

Source

Exogenous

Food

Food (HMDB: HMDB0041560)

Not Available

Nutrient (HMDB: HMDB0041560)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	100 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	868.2 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	0.89 g/L	ALOGPS
logP	1.88	ALOGPS
logP	1.11	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	-4.4	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	5	ChemAxon
Refractivity	56.58 m³·mol⁻¹	ChemAxon
Polarizability	22.53 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]+	153.19	31661259
DarkChem	[M-H]-	151.891	31661259
DeepCCS	[M+H]+	151.698	30932474
DeepCCS	[M-H]-	149.33	30932474
DeepCCS	[M-2H]-	182.464	30932474
DeepCCS	[M+Na]+	157.782	30932474
AllCCS	[M+H]+	150.2	32859911
AllCCS	[M+H-H2O]+	146.4	32859911
AllCCS	[M+NH4]+	153.7	32859911
AllCCS	[M+Na]+	154.7	32859911
AllCCS	[M-H]-	151.6	32859911
AllCCS	[M+Na-2H]-	152.1	32859911
AllCCS	[M+HCOO]-	152.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4,6-Trimethoxyphenyl acetate	COC1=CC(OC)=C(OC(C)=O)C(OC)=C1	2562.2	Standard polar	33892256
2,4,6-Trimethoxyphenyl acetate	COC1=CC(OC)=C(OC(C)=O)C(OC)=C1	1666.8	Standard non polar	33892256
2,4,6-Trimethoxyphenyl acetate	COC1=CC(OC)=C(OC(C)=O)C(OC)=C1	1690.9	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 - 2,4,6-Trimethoxyphenyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-3920000000-e4ad94a84d969eedaaa9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6-Trimethoxyphenyl acetate 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 - 2,4,6-Trimethoxyphenyl acetate 10V, Positive-QTOF	splash10-004i-0890000000-c3a220941122f9220f25	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxyphenyl acetate 20V, Positive-QTOF	splash10-00n0-0920000000-4e8939ae073e010df595	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxyphenyl acetate 40V, Positive-QTOF	splash10-02t9-2900000000-3936b2658d628a4ee354	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxyphenyl acetate 10V, Negative-QTOF	splash10-004i-2590000000-8246c1157f6dbfa7bd49	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxyphenyl acetate 20V, Negative-QTOF	splash10-0a7i-9830000000-2ba40db8d6d674d421a9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxyphenyl acetate 40V, Negative-QTOF	splash10-0a4i-9500000000-97aeb22bfa37cdb10a64	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxyphenyl acetate 10V, Positive-QTOF	splash10-004i-0290000000-29aa8326b8058bb145cd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxyphenyl acetate 20V, Positive-QTOF	splash10-0fbi-0950000000-d163989cb1f66d019ebb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxyphenyl acetate 40V, Positive-QTOF	splash10-00l5-6900000000-f34aec58e14090d30e68	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxyphenyl acetate 10V, Negative-QTOF	splash10-004i-0090000000-f086b4b745f3fb72d2ac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxyphenyl acetate 20V, Negative-QTOF	splash10-004i-1290000000-eeb1bc8324495bcb4e22	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxyphenyl acetate 40V, Negative-QTOF	splash10-0a4l-9600000000-6511106df46990547bc4	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

FDB021548

KNApSAcK ID

Not Available

Chemspider ID

30777577

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68597137

PDB ID

Not Available

ChEBI ID

174166

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1893401

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 2,4,6-Trimethoxyphenyl acetate (HMDB0041560)

MOL for HMDB0041560 (2,4,6-Trimethoxyphenyl acetate)

3D MOL for HMDB0041560 (2,4,6-Trimethoxyphenyl acetate)

3D SDF for HMDB0041560 (2,4,6-Trimethoxyphenyl acetate)

3D-SDF for HMDB0041560 (2,4,6-Trimethoxyphenyl acetate)

PDB for HMDB0041560 (2,4,6-Trimethoxyphenyl acetate)

3D PDB for HMDB0041560 (2,4,6-Trimethoxyphenyl acetate)

SMILES for HMDB0041560 (2,4,6-Trimethoxyphenyl acetate)

INCHI for HMDB0041560 (2,4,6-Trimethoxyphenyl acetate)

Structure for HMDB0041560 (2,4,6-Trimethoxyphenyl acetate)

3D Structure for HMDB0041560 (2,4,6-Trimethoxyphenyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra