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Showing metabocard for 4-hydroxy-3-methoxybenzoic acid ethyl ester (HMDB0303913)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:36:06 UTC
Update Date2021-09-24 05:36:06 UTC
HMDB IDHMDB0303913
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-hydroxy-3-methoxybenzoic acid ethyl ester
DescriptionEthyl vanillate belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. Based on a literature review very few articles have been published on Ethyl vanillate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303913 (4-hydroxy-3-methoxybenzoic acid ethyl ester)


  Mrv1533004191520282D          

 14 14  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
    0.0000    3.3000    0.0000 C   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
    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
    0.7145    1.2375    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
    1.4289   -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
    0.0000    0.0000    0.0000 C   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
   -1.4289    0.0000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
  6 14  1  0  0  0  0
M  END
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3D MOL for HMDB0303913 (4-hydroxy-3-methoxybenzoic acid ethyl ester)

HMDB0303913
     RDKit          3D
4-hydroxy-3-methoxybenzoic acid ethyl ester
 26 26  0  0  0  0  0  0  0  0999 V2000
    4.1427    1.1496    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289   -0.0424   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347   -0.5794    0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    0.1501   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    1.3351   -0.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -0.4436    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361   -1.7443    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -2.3241    0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804   -1.5676    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962   -2.1919    1.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -0.2693    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    0.4183    0.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307    1.7411   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    0.2946    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592    1.2777    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288    0.9707    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    2.0842    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538   -0.8470   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485    0.1665   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -2.3260    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -3.3464    1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4300   -1.6605    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    1.9384   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    2.4955    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    2.0062   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892    1.3145   -0.3101 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  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
 14 26  1  0
M  END
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3D SDF for HMDB0303913 (4-hydroxy-3-methoxybenzoic acid ethyl ester)


  Mrv1533004191520282D          

 14 14  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
    0.0000    3.3000    0.0000 C   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
    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
    0.7145    1.2375    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
    1.4289   -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
    0.0000    0.0000    0.0000 C   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
   -1.4289    0.0000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303913

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3

> <INCHI_KEY>
MWAYRGBWOVHDDZ-UHFFFAOYSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.202

> <EXACT_MASS>
196.073558866

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.837761328321506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-hydroxy-3-methoxybenzoate

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
1.8722941473333332

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.994151680626729

> <JCHEM_PKA_STRONGEST_BASIC>
-4.897002122532112

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
51.27600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-hydroxy-3-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0303913 (4-hydroxy-3-methoxybenzoic acid ethyl ester)

HMDB0303913
     RDKit          3D
4-hydroxy-3-methoxybenzoic acid ethyl ester
 26 26  0  0  0  0  0  0  0  0999 V2000
    4.1427    1.1496    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289   -0.0424   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347   -0.5794    0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    0.1501   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    1.3351   -0.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -0.4436    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361   -1.7443    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -2.3241    0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804   -1.5676    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962   -2.1919    1.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -0.2693    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    0.4183    0.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307    1.7411   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    0.2946    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592    1.2777    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288    0.9707    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    2.0842    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538   -0.8470   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485    0.1665   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -2.3260    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -3.3464    1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4300   -1.6605    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    1.9384   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    2.4955    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    2.0062   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892    1.3145   -0.3101 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  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
 14 26  1  0
M  END
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PDB for HMDB0303913 (4-hydroxy-3-methoxybenzoic acid ethyl ester)

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11    6                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0303913 (4-hydroxy-3-methoxybenzoic acid ethyl ester)

COMPND    HMDB0303913
HETATM    1  C1  UNL     1       4.143   1.150   0.576  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.829  -0.042  -0.269  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.535  -0.579   0.018  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.377   0.150  -0.129  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.486   1.335  -0.532  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.068  -0.444   0.178  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.036  -1.744   0.619  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.250  -2.324   0.914  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.380  -1.568   0.756  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.596  -2.192   1.065  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.315  -0.269   0.319  1.00  0.00           C  
HETATM   12  O4  UNL     1      -3.504   0.418   0.189  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.631   1.741  -0.241  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.085   0.295   0.029  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.259   1.278   0.561  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.829   0.971   1.615  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.695   2.084   0.213  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.554  -0.847  -0.008  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.949   0.167  -1.347  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.870  -2.326   0.737  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.267  -3.346   1.255  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.430  -1.660   0.958  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.615   1.938  -0.728  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.527   2.496   0.556  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.867   2.006  -1.027  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.089   1.314  -0.310  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   14
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   11
CONECT   10   22
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   23   24   25
CONECT   14   26
END
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SMILES for HMDB0303913 (4-hydroxy-3-methoxybenzoic acid ethyl ester)

CCOC(=O)C1=CC=C(O)C(OC)=C1
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INCHI for HMDB0303913 (4-hydroxy-3-methoxybenzoic acid ethyl ester)

InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl vanillic acidGenerator
4-Hydroxy-3-methoxybenzoate ethyl esterGenerator
Chemical FormulaC10H12O4
Average Molecular Weight196.202
Monoisotopic Molecular Weight196.073558866
IUPAC Nameethyl 4-hydroxy-3-methoxybenzoate
Traditional Nameethyl 4-hydroxy-3-methoxybenzoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C1=CC=C(O)C(OC)=C1
InChI Identifier
InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3
InChI KeyMWAYRGBWOVHDDZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentM-methoxybenzoic acids and derivatives
Alternative Parents
Substituents
  • P-hydroxybenzoic acid alkyl ester
  • P-hydroxybenzoic acid ester
  • M-methoxybenzoic acid or derivatives
  • Methoxyphenol
  • Benzoate ester
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Benzoyl
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.68ALOGPS
logP1.87ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)8.99ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.28 m³·mol⁻¹ChemAxon
Polarizability19.84 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
AllCCS[M+H]+142.63432859911
AllCCS[M+H-H2O]+138.51932859911
AllCCS[M+Na]+147.56732859911
AllCCS[M+NH4]+146.46432859911
AllCCS[M-H]-143.0232859911
AllCCS[M+Na-2H]-143.71932859911
AllCCS[M+HCOO]-144.56832859911
DeepCCS[M+H]+142.39230932474
DeepCCS[M-H]-139.77630932474
DeepCCS[M-2H]-175.45530932474
DeepCCS[M+Na]+150.99430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-hydroxy-3-methoxybenzoic acid ethyl ester 10V, Positive-QTOFsplash10-0002-0900000000-d2daacd55e408efdd25e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-hydroxy-3-methoxybenzoic acid ethyl ester 20V, Positive-QTOFsplash10-0uka-0900000000-3f082bbda73fb9e0e1ae2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-hydroxy-3-methoxybenzoic acid ethyl ester 40V, Positive-QTOFsplash10-0fk9-7900000000-1d360f98a67aa873fa572019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-hydroxy-3-methoxybenzoic acid ethyl ester 10V, Negative-QTOFsplash10-0002-0900000000-bfa5e7cb93f7fb6d40712019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-hydroxy-3-methoxybenzoic acid ethyl ester 20V, Negative-QTOFsplash10-0002-0900000000-303e3d5c9b0a2ee212122019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-hydroxy-3-methoxybenzoic acid ethyl ester 40V, Negative-QTOFsplash10-0pba-5900000000-8950bca60546505470182019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-hydroxy-3-methoxybenzoic acid ethyl ester 10V, Positive-QTOFsplash10-0udj-0900000000-e6c821dac0ffb01a0f252021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-hydroxy-3-methoxybenzoic acid ethyl ester 20V, Positive-QTOFsplash10-0udi-1900000000-3e4a2d24633eb693d61b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-hydroxy-3-methoxybenzoic acid ethyl ester 40V, Positive-QTOFsplash10-0udi-9600000000-46e6bddfca0447daa7832021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-hydroxy-3-methoxybenzoic acid ethyl ester 10V, Negative-QTOFsplash10-0002-0900000000-27fe388f1ee7315801902021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-hydroxy-3-methoxybenzoic acid ethyl ester 20V, Negative-QTOFsplash10-0uka-0900000000-1344d138832ff000320f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-hydroxy-3-methoxybenzoic acid ethyl ester 40V, Negative-QTOFsplash10-0a4l-9700000000-f8e06eff370b34750cf62021-10-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029772
KNApSAcK IDC00030768
Chemspider ID11541
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12038
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available