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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:00:45 UTC

Update Date

2021-09-26 22:56:25 UTC

HMDB ID

HMDB0246993

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-

Description

[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-, also known as 2-(4-aminophenyl)-6-methyl(2,6'-bibenzothiazole)-7-sulphonic acid or primuline free acid, belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review very few articles have been published on [2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). [2,6'-bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl- 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


  Mrv1652309112102012D          

 30 34  0  0  0  0            999 V2000
    5.3277   -1.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -1.7230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -2.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633   -1.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922   -2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END

HMDB0246993
     RDKit          3D
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-
 45 49  0  0  0  0  0  0  0  0999 V2000
   -8.2860    0.1578    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8956   -0.2871    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5419   -1.5730   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582   -2.0061   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -1.1410   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -1.4315   -0.2956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -0.5193   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -0.7101   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -1.8874   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -2.0606   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -0.9850   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510   -1.0164   -0.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377    0.0568    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086    0.2362    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272    1.4403    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831    1.6137    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4285    0.5508    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8437    0.6827    0.4303 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9129   -0.6809    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5484   -0.8067   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972    1.1913    0.5372 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.1935    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    0.3414    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    0.8332    0.3884 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228    0.1256    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8361    0.5618    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0782    2.2130    0.7842 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.9125    2.6687    1.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3217    2.4072    1.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1393    3.1644   -0.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9400   -0.7078   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5184    0.9372   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5469    0.4550    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4090   -2.2211   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009   -3.0307   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -2.7133   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093   -3.0305   -0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    2.2451    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463    2.5310    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3417    0.3479    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3207    1.1113   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949   -1.4884   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985   -1.7522   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426    1.2751    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6707    2.7082   -1.3284 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
  7 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 26  2  1  0
 25  5  1  0
 23  8  1  0
 22 11  1  0
 20 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  9 36  1  0
 10 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 30 45  1  0
M  END


  Mrv1652309112102012D          

 30 34  0  0  0  0            999 V2000
    5.3277   -1.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -1.7230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -2.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633   -1.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922   -2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246993

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C2=C(C=C1)N=C(S2)C1=CC2=C(C=C1)N=C(S2)C1=CC=C(N)C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H15N3O3S3/c1-11-2-8-16-18(19(11)30(25,26)27)29-21(24-16)13-5-9-15-17(10-13)28-20(23-15)12-3-6-14(22)7-4-12/h2-10H,22H2,1H3,(H,25,26,27)

> <INCHI_KEY>
CTPFWVHDVOKBSN-UHFFFAOYSA-N

> <FORMULA>
C21H15N3O3S3

> <MOLECULAR_WEIGHT>
453.55

> <EXACT_MASS>
453.027554877

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
47.79634299093673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
4.721331150968412

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9922297773626285

> <JCHEM_PKA_STRONGEST_BASIC>
3.200081701424285

> <JCHEM_POLAR_SURFACE_AREA>
106.17

> <JCHEM_REFRACTIVITY>
138.76670000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246993
     RDKit          3D
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-
 45 49  0  0  0  0  0  0  0  0999 V2000
   -8.2860    0.1578    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8956   -0.2871    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5419   -1.5730   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582   -2.0061   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -1.1410   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -1.4315   -0.2956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -0.5193   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -0.7101   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -1.8874   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -2.0606   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -0.9850   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510   -1.0164   -0.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377    0.0568    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086    0.2362    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272    1.4403    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831    1.6137    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4285    0.5508    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8437    0.6827    0.4303 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9129   -0.6809    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5484   -0.8067   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972    1.1913    0.5372 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.1935    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    0.3414    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    0.8332    0.3884 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228    0.1256    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8361    0.5618    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0782    2.2130    0.7842 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.9125    2.6687    1.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3217    2.4072    1.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1393    3.1644   -0.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9400   -0.7078   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5184    0.9372   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5469    0.4550    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4090   -2.2211   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009   -3.0307   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -2.7133   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093   -3.0305   -0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    2.2451    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463    2.5310    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3417    0.3479    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3207    1.1113   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949   -1.4884   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985   -1.7522   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426    1.2751    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6707    2.7082   -1.3284 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
  7 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 26  2  1  0
 25  5  1  0
 23  8  1  0
 22 11  1  0
 20 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  9 36  1  0
 10 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 30 45  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       9.945  -3.216   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.175  -1.883   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.635  -1.883   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.865  -0.549   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.635   0.785   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.175   0.785   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.945  -0.549   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       6.605   1.929   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       5.359  -0.229   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0      -0.268   1.597   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.023   4.177   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.483   4.177   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -7.333   2.843   0.000  0.00  0.00           N+0
HETATM   27  S   UNK     0       6.865  -3.216   0.000  0.00  0.00           S+0
HETATM   28  O   UNK     0       6.095  -4.550   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.531  -2.446   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.199  -3.986   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   27                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   13                                                       
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27    3   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

COMPND    HMDB0246993
HETATM    1  C1  UNL     1      -8.286   0.158   0.148  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.896  -0.287   0.023  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.542  -1.573  -0.363  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.258  -2.006  -0.485  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.179  -1.141  -0.216  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.911  -1.432  -0.296  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.009  -0.519  -0.014  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.576  -0.710  -0.062  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.041  -1.887  -0.413  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.395  -2.061  -0.456  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.247  -0.985  -0.126  1.00  0.00           C  
HETATM   12  N2  UNL     1       3.551  -1.016  -0.126  1.00  0.00           N  
HETATM   13  C11 UNL     1       4.238   0.057   0.203  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.709   0.236   0.267  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.227   1.440   0.635  1.00  0.00           C  
HETATM   16  C14 UNL     1       7.583   1.614   0.696  1.00  0.00           C  
HETATM   17  C15 UNL     1       8.429   0.551   0.381  1.00  0.00           C  
HETATM   18  N3  UNL     1       9.844   0.683   0.430  1.00  0.00           N  
HETATM   19  C16 UNL     1       7.913  -0.681   0.005  1.00  0.00           C  
HETATM   20  C17 UNL     1       6.548  -0.807  -0.042  1.00  0.00           C  
HETATM   21  S1  UNL     1       2.997   1.191   0.537  1.00  0.00           S  
HETATM   22  C18 UNL     1       1.646   0.193   0.226  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.253   0.341   0.262  1.00  0.00           C  
HETATM   24  S2  UNL     1      -2.961   0.833   0.388  1.00  0.00           S  
HETATM   25  C20 UNL     1      -4.523   0.126   0.164  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.836   0.562   0.287  1.00  0.00           C  
HETATM   27  S3  UNL     1      -6.078   2.213   0.784  1.00  0.00           S  
HETATM   28  O1  UNL     1      -4.913   2.669   1.612  1.00  0.00           O  
HETATM   29  O2  UNL     1      -7.322   2.407   1.579  1.00  0.00           O  
HETATM   30  O3  UNL     1      -6.139   3.164  -0.603  1.00  0.00           O  
HETATM   31  H1  UNL     1      -8.940  -0.708  -0.099  1.00  0.00           H  
HETATM   32  H2  UNL     1      -8.518   0.937  -0.605  1.00  0.00           H  
HETATM   33  H3  UNL     1      -8.547   0.455   1.182  1.00  0.00           H  
HETATM   34  H4  UNL     1      -7.409  -2.221  -0.565  1.00  0.00           H  
HETATM   35  H5  UNL     1      -5.101  -3.031  -0.794  1.00  0.00           H  
HETATM   36  H6  UNL     1      -0.619  -2.713  -0.667  1.00  0.00           H  
HETATM   37  H7  UNL     1       1.809  -3.030  -0.747  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.544   2.245   0.873  1.00  0.00           H  
HETATM   39  H9  UNL     1       8.046   2.531   0.977  1.00  0.00           H  
HETATM   40  H10 UNL     1      10.342   0.348   1.265  1.00  0.00           H  
HETATM   41  H11 UNL     1      10.321   1.111  -0.376  1.00  0.00           H  
HETATM   42  H12 UNL     1       8.595  -1.488  -0.234  1.00  0.00           H  
HETATM   43  H13 UNL     1       6.099  -1.752  -0.331  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.143   1.275   0.541  1.00  0.00           H  
HETATM   45  H15 UNL     1      -5.671   2.708  -1.328  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3   26
CONECT    3    4   34
CONECT    4    5    5   35
CONECT    5    6   25
CONECT    6    7    7
CONECT    7    8   24
CONECT    8    9    9   23
CONECT    9   10   36
CONECT   10   11   11   37
CONECT   11   12   22
CONECT   12   13   13
CONECT   13   14   21
CONECT   14   15   15   20
CONECT   15   16   38
CONECT   16   17   17   39
CONECT   17   18   19
CONECT   18   40   41
CONECT   19   20   20   42
CONECT   20   43
CONECT   21   22
CONECT   22   23   23
CONECT   23   44
CONECT   24   25
CONECT   25   26   26
CONECT   26   27
CONECT   27   28   28   29   29
CONECT   27   30
CONECT   30   45
END

HMDB0246993
     RDKit          3D
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-
 45 49  0  0  0  0  0  0  0  0999 V2000
   -8.2860    0.1578    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8956   -0.2871    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5419   -1.5730   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582   -2.0061   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -1.1410   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -1.4315   -0.2956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -0.5193   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -0.7101   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -1.8874   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -2.0606   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -0.9850   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510   -1.0164   -0.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377    0.0568    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086    0.2362    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272    1.4403    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831    1.6137    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4285    0.5508    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8437    0.6827    0.4303 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9129   -0.6809    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5484   -0.8067   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972    1.1913    0.5372 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.1935    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    0.3414    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    0.8332    0.3884 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228    0.1256    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8361    0.5618    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0782    2.2130    0.7842 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.9125    2.6687    1.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3217    2.4072    1.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1393    3.1644   -0.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9400   -0.7078   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5184    0.9372   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5469    0.4550    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4090   -2.2211   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009   -3.0307   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -2.7133   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093   -3.0305   -0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    2.2451    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463    2.5310    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3417    0.3479    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3207    1.1113   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949   -1.4884   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985   -1.7522   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426    1.2751    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6707    2.7082   -1.3284 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
  7 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 26  2  1  0
 25  5  1  0
 23  8  1  0
 22 11  1  0
 20 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  9 36  1  0
 10 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 30 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-Aminophenyl)-6-methyl(2,6'-bibenzothiazole)-7-sulphonic acid	ChEBI
Primuline free acid	ChEBI
2-(4-Aminophenyl)-6-methyl(2,6'-bibenzothiazole)-7-sulfonate	Generator
2-(4-Aminophenyl)-6-methyl(2,6'-bibenzothiazole)-7-sulfonic acid	Generator
2-(4-Aminophenyl)-6-methyl(2,6'-bibenzothiazole)-7-sulphonate	Generator

Chemical Formula

C₂₁H₁₅N₃O₃S₃

Average Molecular Weight

453.55

Monoisotopic Molecular Weight

453.027554877

IUPAC Name

2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

Traditional Name

2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

CAS Registry Number

Not Available

SMILES

CC1=C(C2=C(C=C1)N=C(S2)C1=CC2=C(C=C1)N=C(S2)C1=CC=C(N)C=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C21H15N3O3S3/c1-11-2-8-16-18(19(11)30(25,26)27)29-21(24-16)13-5-9-15-17(10-13)28-20(23-15)12-3-6-14(22)7-4-12/h2-10H,22H2,1H3,(H,25,26,27)

InChI Key

CTPFWVHDVOKBSN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

Alternative Parents

Substituents

Arylsulfonic acid or derivatives
1,3-benzothiazole
Aniline or substituted anilines
Monocyclic benzene moiety
Benzenoid
Azole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Thiazole
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Primary amine
Organosulfur compound
Amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.32	ALOGPS
logP	4.72	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.17 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	138.77 m³·mol⁻¹	ChemAxon
Polarizability	47.8 Å³	ChemAxon
Number of Rings	5	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]+	197.982	30932474
DeepCCS	[M-H]-	195.587	30932474
DeepCCS	[M-2H]-	228.469	30932474
DeepCCS	[M+Na]+	203.895	30932474
AllCCS	[M+H]+	201.0	32859911
AllCCS	[M+H-H2O]+	198.9	32859911
AllCCS	[M+NH4]+	202.9	32859911
AllCCS	[M+Na]+	203.4	32859911
AllCCS	[M-H]-	184.0	32859911
AllCCS	[M+Na-2H]-	183.1	32859911
AllCCS	[M+HCOO]-	182.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.9195 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.84 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1783.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	254.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	184.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	194.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	147.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	397.3 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	391.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	193.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	998.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	344.5 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	942.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	332.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	311.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	245.2 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	153.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-	CC1=C(C2=C(C=C1)N=C(S2)C1=CC2=C(C=C1)N=C(S2)C1=CC=C(N)C=C1)S(O)(=O)=O	6411.6	Standard polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-	CC1=C(C2=C(C=C1)N=C(S2)C1=CC2=C(C=C1)N=C(S2)C1=CC=C(N)C=C1)S(O)(=O)=O	3685.5	Standard non polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-	CC1=C(C2=C(C=C1)N=C(S2)C1=CC2=C(C=C1)N=C(S2)C1=CC=C(N)C=C1)S(O)(=O)=O	4773.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,1TMS,isomer #1	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N)C=C5)SC4=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C	4637.6	Semi standard non polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,1TMS,isomer #1	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N)C=C5)SC4=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C	4218.6	Standard non polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,1TMS,isomer #1	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N)C=C5)SC4=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C	6172.7	Standard polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,1TMS,isomer #2	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N[Si](C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O	4834.6	Semi standard non polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,1TMS,isomer #2	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N[Si](C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O	4295.5	Standard non polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,1TMS,isomer #2	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N[Si](C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O	5845.8	Standard polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,2TMS,isomer #1	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N[Si](C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C	4757.7	Semi standard non polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,2TMS,isomer #1	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N[Si](C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C	4357.5	Standard non polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,2TMS,isomer #1	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N[Si](C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C	5369.9	Standard polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,2TMS,isomer #2	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O	4684.3	Semi standard non polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,2TMS,isomer #2	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O	4411.1	Standard non polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,2TMS,isomer #2	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O	5443.1	Standard polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,3TMS,isomer #1	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C	4619.6	Semi standard non polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,3TMS,isomer #1	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C	4460.4	Standard non polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,3TMS,isomer #1	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C	5058.9	Standard polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,1TBDMS,isomer #1	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N)C=C5)SC4=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	4844.9	Semi standard non polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,1TBDMS,isomer #1	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N)C=C5)SC4=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	4459.5	Standard non polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,1TBDMS,isomer #1	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N)C=C5)SC4=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	6009.0	Standard polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,1TBDMS,isomer #2	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N[Si](C)(C)C(C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O	5017.1	Semi standard non polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,1TBDMS,isomer #2	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N[Si](C)(C)C(C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O	4551.3	Standard non polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,1TBDMS,isomer #2	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N[Si](C)(C)C(C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O	5757.8	Standard polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,2TBDMS,isomer #1	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N[Si](C)(C)C(C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	5106.4	Semi standard non polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,2TBDMS,isomer #1	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N[Si](C)(C)C(C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	4836.6	Standard non polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,2TBDMS,isomer #1	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N[Si](C)(C)C(C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	5302.3	Standard polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,2TBDMS,isomer #2	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O	5036.6	Semi standard non polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,2TBDMS,isomer #2	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O	4856.4	Standard non polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,2TBDMS,isomer #2	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O	5326.6	Standard polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,3TBDMS,isomer #1	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	5115.6	Semi standard non polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,3TBDMS,isomer #1	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	5116.2	Standard non polar	33892256
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-,3TBDMS,isomer #1	CC1=CC=C2N=C(C3=CC=C4N=C(C5=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C5)SC4=C3)SC2=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	5060.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-0669700000-bb9346c6f031a944e273	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl- 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 - [2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl- 10V, Positive-QTOF	splash10-0udi-0000900000-0d1cacb358f01a98a076	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl- 20V, Positive-QTOF	splash10-0udi-0003900000-7f1d098da1a6e4c9796a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl- 40V, Positive-QTOF	splash10-08fr-1039000000-c362e0813017eaa27a5c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl- 10V, Negative-QTOF	splash10-0udi-0000900000-b025bfee8c7d82498885	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl- 20V, Negative-QTOF	splash10-0udi-0000900000-708f88deab2535985331	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl- 40V, Negative-QTOF	splash10-001i-9105200000-855bafcbf8a401e47ced	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

72219

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

79954

PDB ID

Not Available

ChEBI ID

90402

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 [2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl- (HMDB0246993)

MOL for HMDB0246993 ([2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-)

3D MOL for HMDB0246993 ([2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-)

3D SDF for HMDB0246993 ([2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-)

3D-SDF for HMDB0246993 ([2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-)

PDB for HMDB0246993 ([2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-)

3D PDB for HMDB0246993 ([2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-)

SMILES for HMDB0246993 ([2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-)

INCHI for HMDB0246993 ([2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-)

Structure for HMDB0246993 ([2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-)

3D Structure for HMDB0246993 ([2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra