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Showing metabocard for Homoveratric acid (HMDB0000434)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:14:49 UTC
HMDB IDHMDB0000434
Secondary Accession Numbers
  • HMDB00434
Metabolite Identification
Common NameHomoveratric acid
DescriptionHomoveratric acid, also known as homoveratrumate, belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Homoveratric acid is found, on average, in the highest concentration within olives (Olea europaea). Homoveratric acid has also been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make homoveratric acid a potential biomarker for the consumption of these foods. Homoveratric acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Homoveratric acid.
Structure
Data?1676999689
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000434 (Homoveratric acid)

3,4-Dimethoxyphenylacetic acid.mol
  Mrv1652305271900152D          

 14 14  0  0  0  0            999 V2000
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2  5  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0000434 (Homoveratric acid)

HMDB0000434
     RDKit          3D
Homoveratric acid
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.3641    2.2493    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882    1.0146   -0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    0.6960    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849    1.6198    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    1.3335    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    0.0809    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849   -0.3388    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -0.0807   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917    0.4576   -1.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7914   -0.4447   -0.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -0.8550    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   -0.5649   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.4593   -0.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -2.7594   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239    2.3440    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073    2.2433   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450    3.0928   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    2.6147    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    2.0206    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -1.4129    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836    0.2310    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481   -0.8169    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -1.8492   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372   -3.0929   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -2.8460   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -3.4776   -0.2738 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  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
 14 24  1  0
 14 25  1  0
 14 26  1  0
M  END
Download

3D SDF for HMDB0000434 (Homoveratric acid)

3,4-Dimethoxyphenylacetic acid.mol
  Mrv1652305271900152D          

 14 14  0  0  0  0            999 V2000
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2  5  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000434

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CC(O)=O)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)

> <INCHI_KEY>
WUAXWQRULBZETB-UHFFFAOYSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.1999

> <EXACT_MASS>
196.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.73541977781273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)acetic acid

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.2956515739999999

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.861393687418164

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5925778261371315

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
50.292

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dimethoxyphenylacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0000434 (Homoveratric acid)

HMDB0000434
     RDKit          3D
Homoveratric acid
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.3641    2.2493    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882    1.0146   -0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    0.6960    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849    1.6198    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    1.3335    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    0.0809    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849   -0.3388    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -0.0807   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917    0.4576   -1.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7914   -0.4447   -0.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -0.8550    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   -0.5649   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.4593   -0.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -2.7594   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239    2.3440    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073    2.2433   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450    3.0928   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    2.6147    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    2.0206    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -1.4129    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836    0.2310    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481   -0.8169    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -1.8492   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372   -3.0929   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -2.8460   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -3.4776   -0.2738 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  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
 14 24  1  0
 14 25  1  0
 14 26  1  0
M  END
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PDB for HMDB0000434 (Homoveratric acid)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 3,4-Dimethoxyphenylacetic acid.mol                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       3.334  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.334   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.668  -2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.667  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.667  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.001  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.001   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.667   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.334   0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.334  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.668  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    6   10    2                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11   12    8                                                       
CONECT   12   11                                                            
CONECT   13   14    7                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0000434 (Homoveratric acid)

COMPND    HMDB0000434
HETATM    1  C1  UNL     1       3.364   2.249   0.269  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.788   1.015  -0.040  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.456   0.696   0.160  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.585   1.620   0.698  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.747   1.334   0.909  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.195   0.081   0.563  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.585  -0.339   0.740  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.462  -0.081  -0.396  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.092   0.458  -1.462  1.00  0.00           O  
HETATM   10  O3  UNL     1      -4.791  -0.445  -0.317  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.311  -0.855   0.018  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.022  -0.565  -0.192  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.926  -1.459  -0.727  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.625  -2.759  -1.125  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.424   2.344   1.370  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.407   2.243  -0.140  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.845   3.093  -0.218  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.917   2.615   0.978  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.444   2.021   1.321  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.625  -1.413   1.076  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.984   0.231   1.631  1.00  0.00           H  
HETATM   22  H8  UNL     1      -5.248  -0.817   0.485  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.642  -1.849  -0.262  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.437  -3.093  -1.821  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.667  -2.846  -1.677  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.661  -3.478  -0.274  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   11
CONECT    7    8   20   21
CONECT    8    9    9   10
CONECT   10   22
CONECT   11   12   12   23
CONECT   12   13
CONECT   13   14
CONECT   14   24   25   26
END
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SMILES for HMDB0000434 (Homoveratric acid)

COC1=CC=C(CC(O)=O)C=C1OC
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INCHI for HMDB0000434 (Homoveratric acid)

InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(3,4-Dimethoxyphenyl)acetic acidChEBI
2-(3,4-Dimethoxyphenyl)ethanoic acidChEBI
3,4-Dimethoxybenzeneacetic acidChEBI
3,4-Dimethoxyphenylacetic acidChEBI
Homoveratrumic acidChEBI
2-(3,4-Dimethoxyphenyl)acetateGenerator
2-(3,4-Dimethoxyphenyl)ethanoateGenerator
3,4-DimethoxybenzeneacetateGenerator
3,4-DimethoxyphenylacetateGenerator
HomoveratrumateGenerator
HomoveratrateGenerator
(3,4-Dimethoxyphenyl)acetateHMDB
(3,4-Dimethoxyphenyl)acetic acidHMDB
Chemical FormulaC10H12O4
Average Molecular Weight196.1999
Monoisotopic Molecular Weight196.073558872
IUPAC Name2-(3,4-dimethoxyphenyl)acetic acid
Traditional Name3,4-dimethoxyphenylacetic acid
CAS Registry Number93-40-3
SMILES
COC1=CC=C(CC(O)=O)C=C1OC
InChI Identifier
InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
InChI KeyWUAXWQRULBZETB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassMethoxybenzenes
Direct ParentDimethoxybenzenes
Alternative Parents
Substituents
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Alkyl aryl ether
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point96 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.21 g/LALOGPS
logP1.58ALOGPS
logP1.3ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.86ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.29 m³·mol⁻¹ChemAxon
Polarizability19.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.42731661259
DarkChem[M-H]-145.41931661259
AllCCS[M+H]+143.06832859911
AllCCS[M-H]-142.94432859911
DeepCCS[M+H]+137.84930932474
DeepCCS[M-H]-135.10130932474
DeepCCS[M-2H]-171.38930932474
DeepCCS[M+Na]+146.92730932474
AllCCS[M+H]+143.132859911
AllCCS[M+H-H2O]+138.932859911
AllCCS[M+NH4]+146.932859911
AllCCS[M+Na]+148.032859911
AllCCS[M-H]-142.932859911
AllCCS[M+Na-2H]-143.732859911
AllCCS[M+HCOO]-144.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.4.02 minutes32390414
Predicted by Siyang on May 30, 202210.4761 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.92 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid30.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1448.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid310.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid132.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid182.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid82.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid383.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid401.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)129.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid870.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid356.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1077.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid262.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid333.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate386.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA281.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water93.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Homoveratric acidCOC1=CC=C(CC(O)=O)C=C1OC2934.8Standard polar33892256
Homoveratric acidCOC1=CC=C(CC(O)=O)C=C1OC1641.0Standard non polar33892256
Homoveratric acidCOC1=CC=C(CC(O)=O)C=C1OC1716.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Homoveratric acid,1TMS,isomer #1COC1=CC=C(CC(=O)O[Si](C)(C)C)C=C1OC1731.0Semi standard non polar33892256
Homoveratric acid,1TBDMS,isomer #1COC1=CC=C(CC(=O)O[Si](C)(C)C(C)(C)C)C=C1OC1955.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Homoveratric acid EI-B (Non-derivatized)splash10-0006-1900000000-b8fad1a07cec70a67baa2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Homoveratric acid EI-B (Non-derivatized)splash10-0zmm-8900000000-293e74b0bdba71f586862017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Homoveratric acid EI-B (Non-derivatized)splash10-0006-1900000000-b8fad1a07cec70a67baa2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Homoveratric acid EI-B (Non-derivatized)splash10-0zmm-8900000000-293e74b0bdba71f586862018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Homoveratric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0900000000-b5afe425cd0ee57b8a782017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Homoveratric acid GC-MS (1 TMS) - 70eV, Positivesplash10-0uk9-9740000000-e742775074430d01470b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Homoveratric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Homoveratric acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Homoveratric acid Quattro_QQQ 10V, Negative-QTOF (Annotated)splash10-000i-0900000000-2a12c40170fec46f4a142012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Homoveratric acid Quattro_QQQ 25V, Negative-QTOF (Annotated)splash10-00di-0900000000-5debb25eef3cd12b8c672012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Homoveratric acid Quattro_QQQ 40V, Negative-QTOF (Annotated)splash10-00dl-9800000000-dcdcc653f9617b708e092012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Homoveratric acid EI-B (HITACHI M-52) , Positive-QTOFsplash10-0006-1900000000-b8fad1a07cec70a67baa2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Homoveratric acid 40V, Negative-QTOFsplash10-006x-9700000000-f934c6c85d66ecf9a73f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Homoveratric acid 10V, Negative-QTOFsplash10-000i-0900000000-7921f2d592d19e47e26f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Homoveratric acid 40V, Positive-QTOFsplash10-0a6r-8900000000-2dc71b5f18fc3e44e4012021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Homoveratric acid 20V, Positive-QTOFsplash10-0udi-0900000000-861708737c6c00d8f8892021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Homoveratric acid 10V, Positive-QTOFsplash10-0udi-0900000000-6341a3b972b9136bfab02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Homoveratric acid 20V, Negative-QTOFsplash10-00di-0900000000-cfa658289cf1b2ad7c0f2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homoveratric acid 10V, Positive-QTOFsplash10-002b-0900000000-d63fee5bd99fb0c1bef22017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homoveratric acid 20V, Positive-QTOFsplash10-004j-0900000000-4d0e7df1745cd9e8f8622017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homoveratric acid 40V, Positive-QTOFsplash10-0uds-4900000000-03114ec385c930dff86c2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homoveratric acid 10V, Negative-QTOFsplash10-0f6t-0900000000-ef409f5435da30dee6422017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homoveratric acid 20V, Negative-QTOFsplash10-0f6t-0900000000-b30d032851ea7f9114312017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homoveratric acid 40V, Negative-QTOFsplash10-059j-3900000000-fc353d8a9dee7319f9002017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homoveratric acid 10V, Positive-QTOFsplash10-0f6t-0900000000-a98871b4ebb2ae3827532021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homoveratric acid 20V, Positive-QTOFsplash10-0udi-0900000000-94dda491ff4a670ad4a42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homoveratric acid 40V, Positive-QTOFsplash10-0f79-4900000000-28d5f869e5bad9c0059f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homoveratric acid 10V, Negative-QTOFsplash10-0udi-0900000000-1b5f2103af53001771c32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homoveratric acid 20V, Negative-QTOFsplash10-0pbi-7900000000-1b3c176380ec60fbf5ca2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homoveratric acid 40V, Negative-QTOFsplash10-0079-4900000000-1d4b6f821ff70bd6ff972021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.687 +/- 0.175 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.5 +/- 0.155 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.691 +/- 0.164 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.908 +/- 0.314 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.645 +/- 0.129 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.904 +/- 0.193 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.594 +/- 0.174 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified2.613 +/- 2.137 uMAdult (>18 years old)Male
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal		 details
UrineDetected and Quantified0.072 +/- 0.01 umol/mmol creatinineAdult (>18 years old)Male
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID575
FooDB IDFDB000317
KNApSAcK IDNot Available
Chemspider ID6872
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5423
PubChem Compound7139
PDB IDNot Available
ChEBI ID86655
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceAboulezz, A. F.; Quelet, R. Derivatives of veratrole. Synthesis of homoveratric acid and some substituted diphenylmethane and fluorenone derivatives. Journal of Chemistry of the United Arab Republic (1962), 5(2), 137-46.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hempel K, Ullrich H, Philippu G: Quantitative investigation on the urinary excretion and metabolism of 3,4-dimethoxyphenylethylamine in schizophrenics and normal individuals. Biol Psychiatry. 1982 Jan;17(1):49-59. [PubMed:7059639 ]
  2. PROENCA J, WENNER J: [ON THE EFFECT OF NIKETHAMIDE AND HOMOVERATRIC ACID DIMETHYLAMIDE ON RESPIRATION IN INFANTS]. Monatsschr Kinderheilkd. 1965 Apr;113:341-3. [PubMed:14311254 ]
  3. Friedhoff AJ, Park S, Schweitzer JW, Burdock EI, Armour M: Excretion of 3,4-dimethoxyphenethylamine (DMPEA) by acute schizophrenics and controls. Biol Psychiatry. 1977 Oct;12(5):643-54. [PubMed:588645 ]
  4. Charlton CG, Crowell B Jr: Effects of dopamine metabolites on locomotor activities and on the binding of dopamine: relevance to the side effects of L-dopa. Life Sci. 2000 Apr 21;66(22):2159-71. [PubMed:10834300 ]