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Showing metabocard for 5-Sulfo-1,3-benzenedicarboxylic acid (HMDB0032822)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:03 UTC
Update Date2022-03-07 02:53:29 UTC
HMDB IDHMDB0032822
Secondary Accession Numbers
  • HMDB32822
Metabolite Identification
Common Name5-Sulfo-1,3-benzenedicarboxylic acid
Description5-Sulfo-1,3-benzenedicarboxylic acid belongs to the class of organic compounds known as 3-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 3-position of the benzene group. Based on a literature review very few articles have been published on 5-Sulfo-1,3-benzenedicarboxylic acid.
Structure
Data?1563862312
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032822 (5-Sulfo-1,3-benzenedicarboxylic acid)


  Mrv0541 05061306432D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  2  0  0  0  0
M  END
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3D MOL for HMDB0032822 (5-Sulfo-1,3-benzenedicarboxylic acid)

HMDB0032822
     RDKit          3D
5-Sulfo-1,3-benzenedicarboxylic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.4826    3.4697   -0.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    2.7130   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    3.2791   -0.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519    1.2949   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312    0.4743   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -0.8833    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -1.7582    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -2.9779    0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358   -1.2427    0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -1.3958    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -0.5933   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792   -1.2284   -0.2436 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.6931   -0.3659   -1.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -2.6552   -0.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298   -1.1550    1.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057    0.7558   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    4.2126   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    0.8487   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -0.4950    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -2.4530    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792   -1.2501    1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    1.4057   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 11 16  2  0
 16  4  1  0
  3 17  1  0
  5 18  1  0
  9 19  1  0
 10 20  1  0
 15 21  1  0
 16 22  1  0
M  END
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3D SDF for HMDB0032822 (5-Sulfo-1,3-benzenedicarboxylic acid)


  Mrv0541 05061306432D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032822

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H6O7S/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)

> <INCHI_KEY>
CARJPEPCULYFFP-UHFFFAOYSA-N

> <FORMULA>
C8H6O7S

> <MOLECULAR_WEIGHT>
246.194

> <EXACT_MASS>
245.983423236

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
20.60051188553877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-sulfobenzene-1,3-dicarboxylic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
0.46931834866666666

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3953836252027907

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.875294510665145

> <JCHEM_POLAR_SURFACE_AREA>
128.97

> <JCHEM_REFRACTIVITY>
51.19290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-sulfobenzene-1,3-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032822 (5-Sulfo-1,3-benzenedicarboxylic acid)

HMDB0032822
     RDKit          3D
5-Sulfo-1,3-benzenedicarboxylic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.4826    3.4697   -0.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    2.7130   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    3.2791   -0.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519    1.2949   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312    0.4743   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -0.8833    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -1.7582    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -2.9779    0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358   -1.2427    0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -1.3958    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -0.5933   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792   -1.2284   -0.2436 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.6931   -0.3659   -1.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -2.6552   -0.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298   -1.1550    1.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057    0.7558   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    4.2126   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    0.8487   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -0.4950    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -2.4530    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792   -1.2501    1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    1.4057   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 11 16  2  0
 16  4  1  0
  3 17  1  0
  5 18  1  0
  9 19  1  0
 10 20  1  0
 15 21  1  0
 16 22  1  0
M  END
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PDB for HMDB0032822 (5-Sulfo-1,3-benzenedicarboxylic acid)

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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.564  -2.104   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.104   0.564   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      -1.334  -0.770   0.000  0.00  0.00           S+0
CONECT    1    4    5                                                       
CONECT    2    4    6                                                       
CONECT    3    5    6                                                       
CONECT    4    1    2    7                                                  
CONECT    5    1    3    8                                                  
CONECT    6    2    3   16                                                  
CONECT    7    4    9   10                                                  
CONECT    8    5   11   12                                                  
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
CONECT   13   16                                                            
CONECT   14   16                                                            
CONECT   15   16                                                            
CONECT   16    6   13   14   15                                             
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0032822 (5-Sulfo-1,3-benzenedicarboxylic acid)

COMPND    HMDB0032822
HETATM    1  O1  UNL     1      -0.483   3.470  -0.810  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.513   2.713  -0.582  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.753   3.279  -0.556  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.252   1.295  -0.365  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.331   0.474  -0.117  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.135  -0.883   0.096  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.258  -1.758   0.357  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.083  -2.978   0.549  1.00  0.00           O  
HETATM    9  O4  UNL     1       3.536  -1.243   0.395  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.149  -1.396   0.056  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.249  -0.593  -0.191  1.00  0.00           C  
HETATM   12  S1  UNL     1      -2.879  -1.228  -0.244  1.00  0.00           S  
HETATM   13  O5  UNL     1      -3.693  -0.366  -1.162  1.00  0.00           O  
HETATM   14  O6  UNL     1      -2.838  -2.655  -0.665  1.00  0.00           O  
HETATM   15  O7  UNL     1      -3.530  -1.155   1.298  1.00  0.00           O  
HETATM   16  C8  UNL     1      -1.006   0.756  -0.398  1.00  0.00           C  
HETATM   17  H1  UNL     1       1.857   4.213  -0.189  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.351   0.849  -0.080  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.733  -0.495   1.052  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.362  -2.453   0.216  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.779  -1.250   1.932  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.834   1.406  -0.591  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5    5   16
CONECT    5    6   18
CONECT    6    7   10   10
CONECT    7    8    8    9
CONECT    9   19
CONECT   10   11   20
CONECT   11   12   16   16
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   21
CONECT   16   22
END
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SMILES for HMDB0032822 (5-Sulfo-1,3-benzenedicarboxylic acid)

OC(=O)C1=CC(=CC(=C1)C(O)=O)S(O)(=O)=O
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INCHI for HMDB0032822 (5-Sulfo-1,3-benzenedicarboxylic acid)

InChI=1S/C8H6O7S/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-SulfO-1,3-benzenedicarboxylateGenerator
5-SulphO-1,3-benzenedicarboxylateGenerator
5-SulphO-1,3-benzenedicarboxylic acidGenerator
5-SulfO-isophthalic acidChEMBL, HMDB
5-SulfO-isophthalateGenerator, HMDB
5-SulphO-isophthalateGenerator, HMDB
5-SulphO-isophthalic acidGenerator, HMDB
1,3-Benzenedicarboxylic acid, 5-sulfO-, monopotassium saltHMDB
5-SulfO-1,3-benzenedicarboxylic acid, monopotassium saltHMDB
5-Sulfoisophthalic acidHMDB
5-Sulfoisophthalic acid, 8ciHMDB
5-Sulphoisophthalic acidHMDB
Isophthalic acid, 5-sulfO- (6ci,7ci,8ci)HMDB
Monopotassium 5-sulfoisophthalateHMDB
5-Sulfobenzene-1,3-dicarboxylateGenerator
5-Sulphobenzene-1,3-dicarboxylateGenerator
5-Sulphobenzene-1,3-dicarboxylic acidGenerator
Chemical FormulaC8H6O7S
Average Molecular Weight246.194
Monoisotopic Molecular Weight245.983423236
IUPAC Name5-sulfobenzene-1,3-dicarboxylic acid
Traditional Name5-sulfobenzene-1,3-dicarboxylic acid
CAS Registry Number22326-31-4
SMILES
OC(=O)C1=CC(=CC(=C1)C(O)=O)S(O)(=O)=O
InChI Identifier
InChI=1S/C8H6O7S/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)
InChI KeyCARJPEPCULYFFP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 3-position of the benzene group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct Parent3-sulfobenzoic acids
Alternative Parents
Substituents
  • 3-sulfobenzoic acid
  • Meta_phthalic_acid
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • Benzoic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Benzoic acid
  • Benzoyl
  • Dicarboxylic acid or derivatives
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point258 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.57 g/LALOGPS
logP-0.45ALOGPS
logP0.47ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-2.9ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area128.97 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.19 m³·mol⁻¹ChemAxon
Polarizability20.6 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]+156.39431661259
DarkChem[M-H]-150.63731661259
DeepCCS[M+H]+147.71930932474
DeepCCS[M-H]-145.32430932474
DeepCCS[M-2H]-178.41130932474
DeepCCS[M+Na]+153.72730932474
AllCCS[M+H]+151.232859911
AllCCS[M+H-H2O]+147.432859911
AllCCS[M+NH4]+154.732859911
AllCCS[M+Na]+155.732859911
AllCCS[M-H]-141.532859911
AllCCS[M+Na-2H]-141.732859911
AllCCS[M+HCOO]-142.032859911

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. 3.37 minutes32390414
Predicted by Siyang on May 30, 20229.8881 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.52 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid227.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid769.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid301.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid63.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid174.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid54.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid247.6 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 Acid242.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)637.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid614.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid75.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid898.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid188.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid180.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate584.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA253.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water439.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Sulfo-1,3-benzenedicarboxylic acidOC(=O)C1=CC(=CC(=C1)C(O)=O)S(O)(=O)=O4395.2Standard polar33892256
5-Sulfo-1,3-benzenedicarboxylic acidOC(=O)C1=CC(=CC(=C1)C(O)=O)S(O)(=O)=O1315.0Standard non polar33892256
5-Sulfo-1,3-benzenedicarboxylic acidOC(=O)C1=CC(=CC(=C1)C(O)=O)S(O)(=O)=O2281.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Sulfo-1,3-benzenedicarboxylic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(C(=O)O)=CC(S(=O)(=O)O)=C12277.7Semi standard non polar33892256
5-Sulfo-1,3-benzenedicarboxylic acid,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)C1=CC(C(=O)O)=CC(C(=O)O)=C12269.7Semi standard non polar33892256
5-Sulfo-1,3-benzenedicarboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(C(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O)=C12280.0Semi standard non polar33892256
5-Sulfo-1,3-benzenedicarboxylic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC(C(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C)=C12256.7Semi standard non polar33892256
5-Sulfo-1,3-benzenedicarboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(C(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=C12281.5Semi standard non polar33892256
5-Sulfo-1,3-benzenedicarboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(C(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=C12552.6Standard non polar33892256
5-Sulfo-1,3-benzenedicarboxylic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C(=O)O)=CC(S(=O)(=O)O)=C12524.0Semi standard non polar33892256
5-Sulfo-1,3-benzenedicarboxylic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(C(=O)O)=CC(C(=O)O)=C12512.8Semi standard non polar33892256
5-Sulfo-1,3-benzenedicarboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=C12810.8Semi standard non polar33892256
5-Sulfo-1,3-benzenedicarboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12805.1Semi standard non polar33892256
5-Sulfo-1,3-benzenedicarboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13014.4Semi standard non polar33892256
5-Sulfo-1,3-benzenedicarboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13366.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Sulfo-1,3-benzenedicarboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fba-2890000000-068e2266d00dbc77ec872017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Sulfo-1,3-benzenedicarboxylic acid GC-MS (2 TMS) - 70eV, Positivesplash10-0fk9-7029000000-837f3df38c093311a68a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Sulfo-1,3-benzenedicarboxylic 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 - 5-Sulfo-1,3-benzenedicarboxylic acid 10V, Positive-QTOFsplash10-0002-0090000000-8ecea0c176e1cf9e42822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Sulfo-1,3-benzenedicarboxylic acid 20V, Positive-QTOFsplash10-0002-0190000000-4b0af861aad76dc3e4752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Sulfo-1,3-benzenedicarboxylic acid 40V, Positive-QTOFsplash10-00xs-3920000000-baa50dd6e62e3cb2ad642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Sulfo-1,3-benzenedicarboxylic acid 10V, Negative-QTOFsplash10-0006-0090000000-b59c451382c42e56e4222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Sulfo-1,3-benzenedicarboxylic acid 20V, Negative-QTOFsplash10-0udl-0390000000-5b6404d6423ae1d3472d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Sulfo-1,3-benzenedicarboxylic acid 40V, Negative-QTOFsplash10-05fr-1920000000-81dcb60c6d48a194dfe62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Sulfo-1,3-benzenedicarboxylic acid 10V, Positive-QTOFsplash10-0002-0090000000-a0c731a407be2183881c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Sulfo-1,3-benzenedicarboxylic acid 20V, Positive-QTOFsplash10-0002-0090000000-427ea3e6610a3cf5215d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Sulfo-1,3-benzenedicarboxylic acid 40V, Positive-QTOFsplash10-0002-9620000000-6d9e346ab42f458ac5182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Sulfo-1,3-benzenedicarboxylic acid 10V, Negative-QTOFsplash10-0006-0090000000-2887b71060c630b83e1b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Sulfo-1,3-benzenedicarboxylic acid 20V, Negative-QTOFsplash10-0006-0090000000-5ccf82881e6a48af72072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Sulfo-1,3-benzenedicarboxylic acid 40V, Negative-QTOFsplash10-0uk9-0940000000-96eeeeb34a159b0665452021-09-22Wishart 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 Locations
  • Cytoplasm
  • Extracellular
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 IDFDB010798
KNApSAcK IDNot Available
Chemspider ID72881
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound80714
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .