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Showing metabocard for 4-methoxy-3-(sulfooxy)benzoic acid (HMDB0140929)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-09-19 15:55:51 UTC
Update Date2020-11-09 23:30:38 UTC
HMDB IDHMDB0140929
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-methoxy-3-(sulfooxy)benzoic acid
Description4-methoxy-3-(sulfooxy)benzoic acid belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. 4-methoxy-3-(sulfooxy)benzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563877235
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0140929 (4-methoxy-3-(sulfooxy)benzoic acid)


  Mrv1652308231920562D          

 16 16  0  0  0  0            999 V2000
    1.4289    2.4750    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    0.0000    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 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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    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
   -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 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 14  1  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0140929 (4-methoxy-3-(sulfooxy)benzoic acid)

HMDB0140929
     RDKit          3D
4-methoxy-3-(sulfooxy)benzoic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.8638    2.6376    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633    1.3076   -0.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868    0.7619   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    1.4764    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    0.9026    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941   -0.3854    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317   -0.9520    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -2.1293   -0.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820   -0.2435    0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618   -1.1221   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -0.5383   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -1.2218   -1.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150   -2.1967   -0.1820 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.0999   -2.1286    1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -3.6168   -0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775   -1.5928   -0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    2.6704    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    3.0214    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    3.2681   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    2.5023    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    1.5002    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    0.3865    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -2.1311   -0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889   -2.1764    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  9 22  1  0
 10 23  1  0
 16 24  1  0
M  END
Download

3D SDF for HMDB0140929 (4-methoxy-3-(sulfooxy)benzoic acid)


  Mrv1652308231920562D          

 16 16  0  0  0  0            999 V2000
    1.4289    2.4750    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    0.0000    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 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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    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
   -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 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 14  1  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0140929

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OS(O)(=O)=O)C=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O7S/c1-14-6-3-2-5(8(9)10)4-7(6)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)

> <INCHI_KEY>
VSFFJSSUGMYRMP-UHFFFAOYSA-N

> <FORMULA>
C8H8O7S

> <MOLECULAR_WEIGHT>
248.21

> <EXACT_MASS>
247.999073772

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.03922975456609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-3-(sulfooxy)benzoic acid

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
0.6942787903333333

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.112794346406155

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.561262360567407

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9398952684319335

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
51.7501

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-3-(sulfooxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0140929 (4-methoxy-3-(sulfooxy)benzoic acid)

HMDB0140929
     RDKit          3D
4-methoxy-3-(sulfooxy)benzoic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.8638    2.6376    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633    1.3076   -0.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868    0.7619   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    1.4764    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    0.9026    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941   -0.3854    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317   -0.9520    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -2.1293   -0.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820   -0.2435    0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618   -1.1221   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -0.5383   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -1.2218   -1.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150   -2.1967   -0.1820 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.0999   -2.1286    1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -3.6168   -0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775   -1.5928   -0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    2.6704    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    3.0214    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    3.2681   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    2.5023    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    1.5002    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    0.3865    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -2.1311   -0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889   -2.1764    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  9 22  1  0
 10 23  1  0
 16 24  1  0
M  END
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PDB for HMDB0140929 (4-methoxy-3-(sulfooxy)benzoic acid)

HEADER    PROTEIN                                 23-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-AUG-19         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   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  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.206   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.874   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      -1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1   14                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    5    7                                                       
CONECT    5    2    4    8                                                  
CONECT    6    3    7   14                                                  
CONECT    7    4    6   15                                                  
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11   16                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14    1    6                                                       
CONECT   15    7   16                                                       
CONECT   16   11   12   13   15                                             
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0140929 (4-methoxy-3-(sulfooxy)benzoic acid)

COMPND    HMDB0140929
HETATM    1  C1  UNL     1      -1.864   2.638   0.325  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.663   1.308  -0.144  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.387   0.762  -0.032  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.663   1.476   0.514  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.900   0.903   0.604  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.094  -0.385   0.150  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.432  -0.952   0.268  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.635  -2.129  -0.140  1.00  0.00           O  
HETATM    9  O3  UNL     1       4.482  -0.244   0.812  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.062  -1.122  -0.400  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.184  -0.538  -0.489  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.239  -1.222  -1.024  1.00  0.00           O  
HETATM   13  S1  UNL     1      -2.315  -2.197  -0.182  1.00  0.00           S  
HETATM   14  O5  UNL     1      -2.100  -2.129   1.314  1.00  0.00           O  
HETATM   15  O6  UNL     1      -2.316  -3.617  -0.623  1.00  0.00           O  
HETATM   16  O7  UNL     1      -3.877  -1.593  -0.449  1.00  0.00           O  
HETATM   17  H1  UNL     1      -1.644   2.670   1.402  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.854   3.021   0.063  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.108   3.268  -0.190  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.480   2.502   0.868  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.709   1.500   1.043  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.329   0.386   1.590  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.254  -2.131  -0.746  1.00  0.00           H  
HETATM   24  H8  UNL     1      -4.489  -2.176   0.072  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   20
CONECT    5    6    6   21
CONECT    6    7   10
CONECT    7    8    8    9
CONECT    9   22
CONECT   10   11   11   23
CONECT   11   12
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   24
END
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SMILES for HMDB0140929 (4-methoxy-3-(sulfooxy)benzoic acid)

COC1=C(OS(O)(=O)=O)C=C(C=C1)C(O)=O
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INCHI for HMDB0140929 (4-methoxy-3-(sulfooxy)benzoic acid)

InChI=1S/C8H8O7S/c1-14-6-3-2-5(8(9)10)4-7(6)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Methoxy-3-(sulfooxy)benzoateGenerator
4-Methoxy-3-(sulphooxy)benzoateGenerator
4-Methoxy-3-(sulphooxy)benzoic acidGenerator
Chemical FormulaC8H8O7S
Average Molecular Weight248.21
Monoisotopic Molecular Weight247.999073772
IUPAC Name4-methoxy-3-(sulfooxy)benzoic acid
Traditional Name4-methoxy-3-(sulfooxy)benzoic acid
CAS Registry NumberNot Available
SMILES
COC1=C(OS(O)(=O)=O)C=C(C=C1)C(O)=O
InChI Identifier
InChI=1S/C8H8O7S/c1-14-6-3-2-5(8(9)10)4-7(6)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)
InChI KeyVSFFJSSUGMYRMP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentP-methoxybenzoic acids and derivatives
Alternative Parents
Substituents
  • P-methoxybenzoic acid or derivatives
  • Phenylsulfate
  • Arylsulfate
  • Benzoic acid
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Benzoyl
  • Phenol ether
  • Alkyl aryl ether
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP-0.73ALOGPS
logP0.69ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.75 m³·mol⁻¹ChemAxon
Polarizability21.04 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]-144.74231661259
AllCCS[M+H]+152.65931661259
DeepCCS[M+H]+153.02530932474
DeepCCS[M-H]-150.66730932474
DeepCCS[M-2H]-183.55330932474
DeepCCS[M+Na]+159.11830932474
AllCCS[M+H]+152.732859911
AllCCS[M+H-H2O]+148.932859911
AllCCS[M+NH4]+156.232859911
AllCCS[M+Na]+157.232859911
AllCCS[M-H]-144.732859911
AllCCS[M+Na-2H]-145.132859911
AllCCS[M+HCOO]-145.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-methoxy-3-(sulfooxy)benzoic acidCOC1=C(OS(O)(=O)=O)C=C(C=C1)C(O)=O3822.7Standard polar33892256
4-methoxy-3-(sulfooxy)benzoic acidCOC1=C(OS(O)(=O)=O)C=C(C=C1)C(O)=O1840.5Standard non polar33892256
4-methoxy-3-(sulfooxy)benzoic acidCOC1=C(OS(O)(=O)=O)C=C(C=C1)C(O)=O2174.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-methoxy-3-(sulfooxy)benzoic acid,1TMS,isomer #1COC1=CC=C(C(=O)O[Si](C)(C)C)C=C1OS(=O)(=O)O2123.7Semi standard non polar33892256
4-methoxy-3-(sulfooxy)benzoic acid,1TMS,isomer #2COC1=CC=C(C(=O)O)C=C1OS(=O)(=O)O[Si](C)(C)C2175.0Semi standard non polar33892256
4-methoxy-3-(sulfooxy)benzoic acid,2TMS,isomer #1COC1=CC=C(C(=O)O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C2104.9Semi standard non polar33892256
4-methoxy-3-(sulfooxy)benzoic acid,2TMS,isomer #1COC1=CC=C(C(=O)O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C2239.8Standard non polar33892256
4-methoxy-3-(sulfooxy)benzoic acid,2TMS,isomer #1COC1=CC=C(C(=O)O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C2904.2Standard polar33892256
4-methoxy-3-(sulfooxy)benzoic acid,1TBDMS,isomer #1COC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O2394.4Semi standard non polar33892256
4-methoxy-3-(sulfooxy)benzoic acid,1TBDMS,isomer #2COC1=CC=C(C(=O)O)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2428.5Semi standard non polar33892256
4-methoxy-3-(sulfooxy)benzoic acid,2TBDMS,isomer #1COC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2600.2Semi standard non polar33892256
4-methoxy-3-(sulfooxy)benzoic acid,2TBDMS,isomer #1COC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2768.0Standard non polar33892256
4-methoxy-3-(sulfooxy)benzoic acid,2TBDMS,isomer #1COC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2998.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1950000000-84937758702c554aa8fd2017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9382000000-49e2b0ddf8d58a30f4272017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 10V, Positive-QTOFsplash10-0002-0090000000-613809f3615677a427a02017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 20V, Positive-QTOFsplash10-014j-1960000000-02561056051f85a170bb2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 40V, Positive-QTOFsplash10-0udi-9210000000-81d8110b68f8c92b39ac2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 10V, Negative-QTOFsplash10-0002-0090000000-d308733a5c1f82dfbd5c2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 20V, Negative-QTOFsplash10-0v4j-0950000000-f2b5040ec34cd5ebc7172017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 40V, Negative-QTOFsplash10-0uk9-0900000000-a2f646eaefc36c24f8782017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 10V, Negative-QTOFsplash10-0002-0090000000-274424a7286c1dd17e662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 20V, Negative-QTOFsplash10-0f6t-6190000000-ea58db75e5357ecb7f4b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 40V, Negative-QTOFsplash10-000t-9300000000-99de63d420135958be742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 10V, Positive-QTOFsplash10-000t-0590000000-c6c3594a5f9dff2b0a042021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 20V, Positive-QTOFsplash10-0gk9-0900000000-68c3d7a8d4f71c5ef8392021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methoxy-3-(sulfooxy)benzoic acid 40V, Positive-QTOFsplash10-0uk9-4900000000-8014758d88dd58050e9f2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093205
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131839509
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 References
  1. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.