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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:40:40 UTC

Update Date

2021-09-26 23:07:16 UTC

HMDB ID

HMDB0253816

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Koch acid

Description

Koch acid, also known as 1,3,6-ants, belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Based on a literature review a significant number of articles have been published on Koch acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Koch acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Koch acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0253816
     RDKit          3D
Koch acid
 32 33  0  0  0  0  0  0  0  0999 V2000
   -1.6503    2.4392   -0.1187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542    1.0411   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    0.2341   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -1.1051   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -2.1551   -0.2903 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.0786   -1.4442    0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645   -3.4387    0.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0748   -2.5044   -1.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523   -1.6734    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -0.8975    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -1.5130    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -0.7509    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -1.5629    0.7395 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5751   -2.8793    1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -0.7087    1.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -1.9149   -0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    0.6141    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    1.2982    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    3.0069    0.1033 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.2288    3.7872    1.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    3.5624   -1.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    3.4779    0.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    0.5032    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930    2.9935   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    2.8727    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259    0.7430   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939   -1.7177   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232   -2.7558    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371   -2.5948    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -1.1410   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    1.1498    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065    3.0341   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  4  9  2  0
  9 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
 12 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 18 23  2  0
 23  2  1  0
 23 10  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 16 30  1  0
 17 31  1  0
 22 32  1  0
M  END


  Mrv1652309112114402D          

 23 24  0  0  0  0            999 V2000
    1.4289    0.0000    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  8 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253816

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C2C(=CC(=C1)S(O)(=O)=O)C=C(C=C2S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO9S3/c11-8-3-6(21(12,13)14)1-5-2-7(22(15,16)17)4-9(10(5)8)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)

> <INCHI_KEY>
UBDHSURDYAETAL-UHFFFAOYSA-N

> <FORMULA>
C10H9NO9S3

> <MOLECULAR_WEIGHT>
383.36

> <EXACT_MASS>
382.943944396

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
32.71257555720224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-aminonaphthalene-1,3,6-trisulfonic acid

> <ALOGPS_LOGP>
-2.55

> <JCHEM_LOGP>
-5.095698010314548

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-3.346053983454648

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.078933588991135

> <JCHEM_PKA_STRONGEST_BASIC>
1.989363732243044

> <JCHEM_POLAR_SURFACE_AREA>
189.12999999999997

> <JCHEM_REFRACTIVITY>
79.0761

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-aminonaphthalene-1,3,6-trisulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253816
     RDKit          3D
Koch acid
 32 33  0  0  0  0  0  0  0  0999 V2000
   -1.6503    2.4392   -0.1187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542    1.0411   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    0.2341   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -1.1051   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -2.1551   -0.2903 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.0786   -1.4442    0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645   -3.4387    0.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0748   -2.5044   -1.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523   -1.6734    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -0.8975    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -1.5130    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -0.7509    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -1.5629    0.7395 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5751   -2.8793    1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -0.7087    1.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -1.9149   -0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    0.6141    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    1.2982    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    3.0069    0.1033 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.2288    3.7872    1.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    3.5624   -1.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    3.4779    0.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    0.5032    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930    2.9935   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    2.8727    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259    0.7430   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939   -1.7177   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232   -2.7558    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371   -2.5948    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -1.1410   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    1.1498    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065    3.0341   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  4  9  2  0
  9 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
 12 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 18 23  2  0
 23  2  1  0
 23 10  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 16 30  1  0
 17 31  1  0
 22 32  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       0.000  -0.000   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.770   1.334   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   16  S   UNK     0       5.335  -4.620   0.000  0.00  0.00           S+0
HETATM   17  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.795  -4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.875  -4.620   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0       8.002  -0.000   0.000  0.00  0.00           S+0
HETATM   21  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.772  -1.334   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.232   1.334   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9    1   11                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    8                                                            
CONECT   16    6   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20    4   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0253816
HETATM    1  N1  UNL     1      -1.650   2.439  -0.119  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.454   1.041  -0.079  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.604   0.234  -0.204  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.483  -1.105  -0.139  1.00  0.00           C  
HETATM    5  S1  UNL     1      -3.893  -2.155  -0.290  1.00  0.00           S  
HETATM    6  O1  UNL     1      -5.079  -1.444   0.285  1.00  0.00           O  
HETATM    7  O2  UNL     1      -3.664  -3.439   0.476  1.00  0.00           O  
HETATM    8  O3  UNL     1      -4.075  -2.504  -1.908  1.00  0.00           O  
HETATM    9  C4  UNL     1      -1.252  -1.673   0.047  1.00  0.00           C  
HETATM   10  C5  UNL     1      -0.118  -0.897   0.170  1.00  0.00           C  
HETATM   11  C6  UNL     1       1.105  -1.513   0.364  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.237  -0.751   0.494  1.00  0.00           C  
HETATM   13  S2  UNL     1       3.767  -1.563   0.740  1.00  0.00           S  
HETATM   14  O4  UNL     1       3.575  -2.879   1.470  1.00  0.00           O  
HETATM   15  O5  UNL     1       4.645  -0.709   1.634  1.00  0.00           O  
HETATM   16  O6  UNL     1       4.536  -1.915  -0.699  1.00  0.00           O  
HETATM   17  C8  UNL     1       2.126   0.614   0.427  1.00  0.00           C  
HETATM   18  C9  UNL     1       0.911   1.298   0.231  1.00  0.00           C  
HETATM   19  S3  UNL     1       0.890   3.007   0.103  1.00  0.00           S  
HETATM   20  O7  UNL     1       0.229   3.787   1.155  1.00  0.00           O  
HETATM   21  O8  UNL     1       0.826   3.562  -1.296  1.00  0.00           O  
HETATM   22  O9  UNL     1       2.546   3.478   0.443  1.00  0.00           O  
HETATM   23  C10 UNL     1      -0.207   0.503   0.107  1.00  0.00           C  
HETATM   24  H1  UNL     1      -1.493   2.994  -0.940  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.023   2.873   0.746  1.00  0.00           H  
HETATM   26  H3  UNL     1      -3.526   0.743  -0.346  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.494  -1.718  -2.365  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.123  -2.756   0.104  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.137  -2.595   0.409  1.00  0.00           H  
HETATM   30  H7  UNL     1       4.443  -1.141  -1.315  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.060   1.150   0.537  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.107   3.034  -0.242  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3    3   23
CONECT    3    4   26
CONECT    4    5    9    9
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8   27
CONECT    9   10   28
CONECT   10   11   11   23
CONECT   11   12   29
CONECT   12   13   17   17
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   30
CONECT   17   18   31
CONECT   18   19   23   23
CONECT   19   20   20   21   21
CONECT   19   22
CONECT   22   32
END

HMDB0253816
     RDKit          3D
Koch acid
 32 33  0  0  0  0  0  0  0  0999 V2000
   -1.6503    2.4392   -0.1187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542    1.0411   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    0.2341   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -1.1051   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -2.1551   -0.2903 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.0786   -1.4442    0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645   -3.4387    0.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0748   -2.5044   -1.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523   -1.6734    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -0.8975    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -1.5130    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -0.7509    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -1.5629    0.7395 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5751   -2.8793    1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -0.7087    1.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -1.9149   -0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    0.6141    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    1.2982    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    3.0069    0.1033 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.2288    3.7872    1.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    3.5624   -1.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    3.4779    0.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    0.5032    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930    2.9935   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    2.8727    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259    0.7430   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939   -1.7177   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232   -2.7558    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371   -2.5948    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -1.1410   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    1.1498    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065    3.0341   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  4  9  2  0
  9 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
 12 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 18 23  2  0
 23  2  1  0
 23 10  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 16 30  1  0
 17 31  1  0
 22 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3,6-ANTS	HMDB
1-Aminonaphthalene-3,6,8-trisulfonic acid	HMDB
8-Amino-1,3,6-naphthalenetrisulfonic acid	HMDB
8-Amino-1,3,6-naphthalenetrisulfonic acid, sodium salt	HMDB
8-Amino-1,3,6-naphthalenetrisulfonic acid, trisodium salt	HMDB
8-Aminonapthalene 1,3,6-trisulfonate	HMDB
Aminonaphthalenetrisulfonic acid	HMDB

Chemical Formula

C₁₀H₉NO₉S₃

Average Molecular Weight

383.36

Monoisotopic Molecular Weight

382.943944396

IUPAC Name

8-aminonaphthalene-1,3,6-trisulfonic acid

Traditional Name

8-aminonaphthalene-1,3,6-trisulfonic acid

CAS Registry Number

Not Available

SMILES

NC1=C2C(=CC(=C1)S(O)(=O)=O)C=C(C=C2S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C10H9NO9S3/c11-8-3-6(21(12,13)14)1-5-2-7(22(15,16)17)4-9(10(5)8)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)

InChI Key

UBDHSURDYAETAL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

2-naphthalene sulfonates

Alternative Parents

Substituents

2-naphthalene sulfonate
1-naphthalene sulfonate
2-naphthalene sulfonic acid or derivatives
1-naphthalene sulfonic acid or derivatives
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.6	ALOGPS
logP	-5.1	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-4.1	ChemAxon
pKa (Strongest Basic)	1.99	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	189.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.08 m³·mol⁻¹	ChemAxon
Polarizability	32.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	171.707	30932474
DeepCCS	[M-H]-	169.349	30932474
DeepCCS	[M-2H]-	203.398	30932474
DeepCCS	[M+Na]+	179.072	30932474
AllCCS	[M+H]+	177.9	32859911
AllCCS	[M+H-H2O]+	175.1	32859911
AllCCS	[M+NH4]+	180.6	32859911
AllCCS	[M+Na]+	181.3	32859911
AllCCS	[M-H]-	164.8	32859911
AllCCS	[M+Na-2H]-	164.5	32859911
AllCCS	[M+HCOO]-	164.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.2521 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.44 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	386.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	277.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	41.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	57.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	281.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	247.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1060.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	613.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	48.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	659.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	187.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	356.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	795.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	633.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	593.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Koch acid	NC1=C2C(=CC(=C1)S(O)(=O)=O)C=C(C=C2S(O)(=O)=O)S(O)(=O)=O	5767.6	Standard polar	33892256
Koch acid	NC1=C2C(=CC(=C1)S(O)(=O)=O)C=C(C=C2S(O)(=O)=O)S(O)(=O)=O	2267.7	Standard non polar	33892256
Koch acid	NC1=C2C(=CC(=C1)S(O)(=O)=O)C=C(C=C2S(O)(=O)=O)S(O)(=O)=O	3896.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Koch acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O)=CC2=C1	3512.3	Semi standard non polar	33892256
Koch acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O)=CC2=C1	3434.5	Standard non polar	33892256
Koch acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O)=CC2=C1	6036.0	Standard polar	33892256
Koch acid,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N)=C12	3523.2	Semi standard non polar	33892256
Koch acid,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N)=C12	3442.1	Standard non polar	33892256
Koch acid,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N)=C12	6061.0	Standard polar	33892256
Koch acid,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(N)=CC(S(=O)(=O)O)=CC2=C1	3519.7	Semi standard non polar	33892256
Koch acid,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(N)=CC(S(=O)(=O)O)=CC2=C1	3432.6	Standard non polar	33892256
Koch acid,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(N)=CC(S(=O)(=O)O)=CC2=C1	6036.5	Standard polar	33892256
Koch acid,1TMS,isomer #4	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C12	3514.8	Semi standard non polar	33892256
Koch acid,1TMS,isomer #4	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C12	3453.6	Standard non polar	33892256
Koch acid,1TMS,isomer #4	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C12	5805.5	Standard polar	33892256
Koch acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	3539.4	Semi standard non polar	33892256
Koch acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	3506.9	Standard non polar	33892256
Koch acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	5497.6	Standard polar	33892256
Koch acid,2TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	3527.9	Semi standard non polar	33892256
Koch acid,2TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	3501.3	Standard non polar	33892256
Koch acid,2TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	5466.3	Standard polar	33892256
Koch acid,2TMS,isomer #3	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C12	3523.5	Semi standard non polar	33892256
Koch acid,2TMS,isomer #3	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C12	3559.4	Standard non polar	33892256
Koch acid,2TMS,isomer #3	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C12	5149.1	Standard polar	33892256
Koch acid,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C(N)=CC(S(=O)(=O)O)=CC2=C1	3544.9	Semi standard non polar	33892256
Koch acid,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C(N)=CC(S(=O)(=O)O)=CC2=C1	3506.2	Standard non polar	33892256
Koch acid,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C(N)=CC(S(=O)(=O)O)=CC2=C1	5494.3	Standard polar	33892256
Koch acid,2TMS,isomer #5	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C)=C12	3538.3	Semi standard non polar	33892256
Koch acid,2TMS,isomer #5	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C)=C12	3568.5	Standard non polar	33892256
Koch acid,2TMS,isomer #5	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C)=C12	5180.5	Standard polar	33892256
Koch acid,2TMS,isomer #6	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O)=C12	3534.5	Semi standard non polar	33892256
Koch acid,2TMS,isomer #6	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O)=C12	3557.7	Standard non polar	33892256
Koch acid,2TMS,isomer #6	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O)=C12	5151.3	Standard polar	33892256
Koch acid,2TMS,isomer #7	C[Si](C)(C)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C12)[Si](C)(C)C	3535.0	Semi standard non polar	33892256
Koch acid,2TMS,isomer #7	C[Si](C)(C)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C12)[Si](C)(C)C	3611.7	Standard non polar	33892256
Koch acid,2TMS,isomer #7	C[Si](C)(C)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C12)[Si](C)(C)C	5330.3	Standard polar	33892256
Koch acid,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	3492.7	Semi standard non polar	33892256
Koch acid,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	3621.0	Standard non polar	33892256
Koch acid,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	5088.4	Standard polar	33892256
Koch acid,3TMS,isomer #2	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C)=C12	3520.7	Semi standard non polar	33892256
Koch acid,3TMS,isomer #2	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C)=C12	3669.4	Standard non polar	33892256
Koch acid,3TMS,isomer #2	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C)=C12	4722.9	Standard polar	33892256
Koch acid,3TMS,isomer #3	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O)=C12	3495.2	Semi standard non polar	33892256
Koch acid,3TMS,isomer #3	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O)=C12	3658.2	Standard non polar	33892256
Koch acid,3TMS,isomer #3	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O)=C12	4694.1	Standard polar	33892256
Koch acid,3TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O)=CC2=C1	3434.9	Semi standard non polar	33892256
Koch acid,3TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O)=CC2=C1	3747.9	Standard non polar	33892256
Koch acid,3TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O)=CC2=C1	4813.9	Standard polar	33892256
Koch acid,3TMS,isomer #5	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=C12	3528.1	Semi standard non polar	33892256
Koch acid,3TMS,isomer #5	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=C12	3667.9	Standard non polar	33892256
Koch acid,3TMS,isomer #5	C[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=C12	4722.1	Standard polar	33892256
Koch acid,3TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12	3445.0	Semi standard non polar	33892256
Koch acid,3TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12	3757.2	Standard non polar	33892256
Koch acid,3TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12	4839.1	Standard polar	33892256
Koch acid,3TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(N([Si](C)(C)C)[Si](C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	3441.9	Semi standard non polar	33892256
Koch acid,3TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(N([Si](C)(C)C)[Si](C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	3745.6	Standard non polar	33892256
Koch acid,3TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(N([Si](C)(C)C)[Si](C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	4816.8	Standard polar	33892256
Koch acid,4TMS,isomer #1	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=C12	3462.4	Semi standard non polar	33892256
Koch acid,4TMS,isomer #1	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=C12	3793.1	Standard non polar	33892256
Koch acid,4TMS,isomer #1	C[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=C12	4401.3	Standard polar	33892256
Koch acid,4TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	3396.7	Semi standard non polar	33892256
Koch acid,4TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	3886.7	Standard non polar	33892256
Koch acid,4TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	4466.3	Standard polar	33892256
Koch acid,4TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	3390.5	Semi standard non polar	33892256
Koch acid,4TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	3874.1	Standard non polar	33892256
Koch acid,4TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	4445.6	Standard polar	33892256
Koch acid,4TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C(N([Si](C)(C)C)[Si](C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	3401.5	Semi standard non polar	33892256
Koch acid,4TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C(N([Si](C)(C)C)[Si](C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	3884.0	Standard non polar	33892256
Koch acid,4TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C(N([Si](C)(C)C)[Si](C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	4465.1	Standard polar	33892256
Koch acid,5TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	3350.1	Semi standard non polar	33892256
Koch acid,5TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	4002.3	Standard non polar	33892256
Koch acid,5TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(S(=O)(=O)O[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	4231.0	Standard polar	33892256
Koch acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O)=CC2=C1	3759.6	Semi standard non polar	33892256
Koch acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O)=CC2=C1	3699.4	Standard non polar	33892256
Koch acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O)=CC2=C1	5899.5	Standard polar	33892256
Koch acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N)=C12	3769.0	Semi standard non polar	33892256
Koch acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N)=C12	3705.6	Standard non polar	33892256
Koch acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N)=C12	5927.5	Standard polar	33892256
Koch acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(N)=CC(S(=O)(=O)O)=CC2=C1	3771.2	Semi standard non polar	33892256
Koch acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(N)=CC(S(=O)(=O)O)=CC2=C1	3695.7	Standard non polar	33892256
Koch acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(N)=CC(S(=O)(=O)O)=CC2=C1	5899.2	Standard polar	33892256
Koch acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C12	3742.2	Semi standard non polar	33892256
Koch acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C12	3711.6	Standard non polar	33892256
Koch acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C12	5613.5	Standard polar	33892256
Koch acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	3983.4	Semi standard non polar	33892256
Koch acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	4083.3	Standard non polar	33892256
Koch acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	5339.3	Standard polar	33892256
Koch acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	3981.5	Semi standard non polar	33892256
Koch acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	4074.5	Standard non polar	33892256
Koch acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	5309.3	Standard polar	33892256
Koch acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C12	3966.3	Semi standard non polar	33892256
Koch acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C12	4105.7	Standard non polar	33892256
Koch acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C12	5032.7	Standard polar	33892256
Koch acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C(N)=CC(S(=O)(=O)O)=CC2=C1	3987.5	Semi standard non polar	33892256
Koch acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C(N)=CC(S(=O)(=O)O)=CC2=C1	4082.2	Standard non polar	33892256
Koch acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C(N)=CC(S(=O)(=O)O)=CC2=C1	5334.8	Standard polar	33892256
Koch acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12	3976.2	Semi standard non polar	33892256
Koch acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12	4112.5	Standard non polar	33892256
Koch acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12	5059.9	Standard polar	33892256
Koch acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=C12	3975.3	Semi standard non polar	33892256
Koch acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=C12	4102.0	Standard non polar	33892256
Koch acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=C12	5034.0	Standard polar	33892256
Koch acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C12)[Si](C)(C)C(C)(C)C	3867.9	Semi standard non polar	33892256
Koch acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C12)[Si](C)(C)C(C)(C)C	4085.3	Standard non polar	33892256
Koch acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C12)[Si](C)(C)C(C)(C)C	5166.6	Standard polar	33892256
Koch acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	4153.7	Semi standard non polar	33892256
Koch acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	4506.7	Standard non polar	33892256
Koch acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N)=C2C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	4966.9	Standard polar	33892256
Koch acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12	4173.7	Semi standard non polar	33892256
Koch acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12	4521.8	Standard non polar	33892256
Koch acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12	4694.8	Standard polar	33892256
Koch acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=C12	4166.9	Semi standard non polar	33892256
Koch acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=C12	4514.1	Standard non polar	33892256
Koch acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=C12	4670.7	Standard polar	33892256
Koch acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O)=CC2=C1	4070.7	Semi standard non polar	33892256
Koch acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O)=CC2=C1	4529.2	Standard non polar	33892256
Koch acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O)=CC2=C1	4760.8	Standard polar	33892256
Koch acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12	4171.6	Semi standard non polar	33892256
Koch acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12	4519.8	Standard non polar	33892256
Koch acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12	4692.9	Standard polar	33892256
Koch acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12	4053.3	Semi standard non polar	33892256
Koch acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12	4538.4	Standard non polar	33892256
Koch acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12	4782.1	Standard polar	33892256
Koch acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	4066.9	Semi standard non polar	33892256
Koch acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	4525.2	Standard non polar	33892256
Koch acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	4762.8	Standard polar	33892256
Koch acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12	4396.2	Semi standard non polar	33892256
Koch acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12	4945.2	Standard non polar	33892256
Koch acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12	4464.1	Standard polar	33892256
Koch acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	4225.5	Semi standard non polar	33892256
Koch acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	4962.8	Standard non polar	33892256
Koch acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	4504.2	Standard polar	33892256
Koch acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	4225.2	Semi standard non polar	33892256
Koch acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	4953.9	Standard non polar	33892256
Koch acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	4483.0	Standard polar	33892256
Koch acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	4217.1	Semi standard non polar	33892256
Koch acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	4960.6	Standard non polar	33892256
Koch acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=CC2=C1	4503.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Koch acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-1079000000-3fb180a7c804ecdb1aa4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Koch acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koch acid 10V, Positive-QTOF	splash10-001i-0009000000-de8ddff68adc6a0811b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koch acid 20V, Positive-QTOF	splash10-001i-0009000000-d0930cc9cb17f74a26a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koch acid 40V, Positive-QTOF	splash10-00vi-0194000000-30c84d3eb1968a05711c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koch acid 10V, Negative-QTOF	splash10-001i-0009000000-6206d23a380ed4891eba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koch acid 20V, Negative-QTOF	splash10-001i-0009000000-6206d23a380ed4891eba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koch acid 40V, Negative-QTOF	splash10-001i-9000000000-925ebf7ade05b9e5faa1	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58477

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carbonylation

METLIN ID

Not Available

PubChem Compound

64951

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Koch acid (HMDB0253816)

MOL for HMDB0253816 (Koch acid)

3D MOL for HMDB0253816 (Koch acid)

3D SDF for HMDB0253816 (Koch acid)

3D-SDF for HMDB0253816 (Koch acid)

PDB for HMDB0253816 (Koch acid)

3D PDB for HMDB0253816 (Koch acid)

SMILES for HMDB0253816 (Koch acid)

INCHI for HMDB0253816 (Koch acid)

Structure for HMDB0253816 (Koch acid)

3D Structure for HMDB0253816 (Koch acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra