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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:10:26 UTC

Update Date

2021-09-26 22:56:39 UTC

HMDB ID

HMDB0247160

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid

Description

8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid, also known as 1,1'-bis(4-anilino-5-naphthalenesulfonic acid) or 4,4'-bans, belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings. Based on a literature review a significant number of articles have been published on 8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic 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

  Mrv1652309112102102D          

 42 47  0  0  0  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    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
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  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END

HMDB0247160
     RDKit          3D
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
 66 71  0  0  0  0  0  0  0  0999 V2000
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    5.7549    0.5443    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112102102D          

 42 47  0  0  0  0            999 V2000
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    0.0000    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 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
 14 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247160

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)C1=CC=CC2=C(C=CC(NC3=CC=CC=C3)=C12)C1=C2C=CC=C(C2=C(NC2=CC=CC=C2)C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H24N2O6S2/c35-41(36,37)29-15-7-13-25-23(17-19-27(31(25)29)33-21-9-3-1-4-10-21)24-18-20-28(34-22-11-5-2-6-12-22)32-26(24)14-8-16-30(32)42(38,39)40/h1-20,33-34H,(H,35,36,37)(H,38,39,40)

> <INCHI_KEY>
SBYQPEKNMQWJQO-UHFFFAOYSA-N

> <FORMULA>
C32H24N2O6S2

> <MOLECULAR_WEIGHT>
596.67

> <EXACT_MASS>
596.107578849

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
62.52626501083993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4'-bis(phenylamino)-[1,1'-binaphthalene]-5,5'-disulfonic acid

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
3.9024865693611863

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.7741521555621214

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.433712238901875

> <JCHEM_PKA_STRONGEST_BASIC>
0.13435400945395626

> <JCHEM_POLAR_SURFACE_AREA>
132.79999999999998

> <JCHEM_REFRACTIVITY>
162.31200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-bis(phenylamino)-[1,1'-binaphthalene]-5,5'-disulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247160
     RDKit          3D
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
 66 71  0  0  0  0  0  0  0  0999 V2000
    5.7552   -1.8385   -1.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576   -1.3135   -2.8564 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.4156   -0.2588   -3.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602   -2.6446   -4.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839   -1.1997   -2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -1.9213   -3.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -1.8872   -3.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027   -1.1465   -2.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -0.4349   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332    0.2497   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232    0.3418    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344    0.8919   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746    1.0503   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    0.6644    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109    1.0524    0.6910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6705    0.9831   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4468    0.1628   -1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2942    0.1421   -2.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4065    0.9505   -2.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6563    1.7848   -1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8139    1.7883   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.1142    1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674   -0.3555    2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361   -0.2292    3.0575 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.3540    1.0616    3.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9083   -0.8550    2.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1553   -1.2525    4.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -0.9673    3.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -1.1137    3.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -0.6497    2.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251   -0.0412    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159    0.9013    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    0.9196    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    0.2226   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    0.4520   -0.8469 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549    0.5443    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111   -0.0251    1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053    0.1016    2.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5770    0.8134    2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8382    1.3879    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9416    1.2495    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.4559   -1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061   -3.3425   -3.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -2.5134   -4.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -2.4612   -3.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -1.1335   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    1.1987   -1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421    1.5113   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313    1.4718    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846   -0.5004   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591   -0.5261   -3.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0501    0.9152   -3.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5393    2.4110   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0054    2.4450    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1611   -2.1854    4.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311   -1.3260    4.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901   -1.5911    4.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -0.7775    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    1.4606    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    1.4384    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446    0.6620   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177   -0.6057    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983   -0.3507    3.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2710    0.9010    3.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7360    1.9504    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1378    1.7078   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 23 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 10 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 34 42  2  0
 42  5  1  0
 42  9  1  0
 31 11  1  0
 41 36  1  0
 21 16  1  0
 31 22  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
 12 47  1  0
 13 48  1  0
 15 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 32 59  1  0
 33 60  1  0
 35 61  1  0
 37 62  1  0
 38 63  1  0
 39 64  1  0
 40 65  1  0
 41 66  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       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0       5.335  -4.620   0.000  0.00  0.00           S+0
HETATM   32  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.795  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.875  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   39  S   UNK     0       0.000   6.160   0.000  0.00  0.00           S+0
HETATM   40  O   UNK     0      -0.000   7.700   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.540   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.540   6.160   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   38                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15   23                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   31                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   14                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   19   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   10   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    9   39                                                  
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

COMPND    HMDB0247160
HETATM    1  O1  UNL     1       5.755  -1.838  -1.818  1.00  0.00           O  
HETATM    2  S1  UNL     1       4.858  -1.313  -2.856  1.00  0.00           S  
HETATM    3  O2  UNL     1       5.416  -0.259  -3.779  1.00  0.00           O  
HETATM    4  O3  UNL     1       4.960  -2.645  -4.000  1.00  0.00           O  
HETATM    5  C1  UNL     1       3.184  -1.200  -2.500  1.00  0.00           C  
HETATM    6  C2  UNL     1       2.256  -1.921  -3.291  1.00  0.00           C  
HETATM    7  C3  UNL     1       0.912  -1.887  -3.041  1.00  0.00           C  
HETATM    8  C4  UNL     1       0.403  -1.147  -2.005  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.272  -0.435  -1.219  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.733   0.250  -0.135  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.723   0.342   0.087  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.534   0.892  -0.879  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.875   1.050  -0.661  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.496   0.664   0.550  1.00  0.00           C  
HETATM   15  N1  UNL     1      -4.811   1.052   0.691  1.00  0.00           N  
HETATM   16  C11 UNL     1      -5.671   0.983  -0.464  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.447   0.163  -1.540  1.00  0.00           C  
HETATM   18  C13 UNL     1      -6.294   0.142  -2.638  1.00  0.00           C  
HETATM   19  C14 UNL     1      -7.407   0.950  -2.695  1.00  0.00           C  
HETATM   20  C15 UNL     1      -7.656   1.785  -1.627  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.814   1.788  -0.564  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.711   0.114   1.515  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.267  -0.355   2.697  1.00  0.00           C  
HETATM   24  S2  UNL     1      -4.936  -0.229   3.058  1.00  0.00           S  
HETATM   25  O4  UNL     1      -5.354   1.062   3.733  1.00  0.00           O  
HETATM   26  O5  UNL     1      -5.908  -0.855   2.161  1.00  0.00           O  
HETATM   27  O6  UNL     1      -5.155  -1.252   4.463  1.00  0.00           O  
HETATM   28  C19 UNL     1      -2.374  -0.967   3.595  1.00  0.00           C  
HETATM   29  C20 UNL     1      -1.034  -1.114   3.359  1.00  0.00           C  
HETATM   30  C21 UNL     1      -0.498  -0.650   2.189  1.00  0.00           C  
HETATM   31  C22 UNL     1      -1.325  -0.041   1.272  1.00  0.00           C  
HETATM   32  C23 UNL     1       1.616   0.901   0.686  1.00  0.00           C  
HETATM   33  C24 UNL     1       2.951   0.920   0.505  1.00  0.00           C  
HETATM   34  C25 UNL     1       3.503   0.223  -0.607  1.00  0.00           C  
HETATM   35  N2  UNL     1       4.864   0.452  -0.847  1.00  0.00           N  
HETATM   36  C26 UNL     1       5.755   0.544   0.259  1.00  0.00           C  
HETATM   37  C27 UNL     1       5.511  -0.025   1.486  1.00  0.00           C  
HETATM   38  C28 UNL     1       6.405   0.102   2.545  1.00  0.00           C  
HETATM   39  C29 UNL     1       7.577   0.813   2.384  1.00  0.00           C  
HETATM   40  C30 UNL     1       7.838   1.388   1.170  1.00  0.00           C  
HETATM   41  C31 UNL     1       6.942   1.250   0.141  1.00  0.00           C  
HETATM   42  C32 UNL     1       2.660  -0.456  -1.462  1.00  0.00           C  
HETATM   43  H1  UNL     1       4.406  -3.342  -3.571  1.00  0.00           H  
HETATM   44  H2  UNL     1       2.624  -2.513  -4.116  1.00  0.00           H  
HETATM   45  H3  UNL     1       0.236  -2.461  -3.681  1.00  0.00           H  
HETATM   46  H4  UNL     1      -0.666  -1.134  -1.802  1.00  0.00           H  
HETATM   47  H5  UNL     1      -1.055   1.199  -1.819  1.00  0.00           H  
HETATM   48  H6  UNL     1      -3.442   1.511  -1.461  1.00  0.00           H  
HETATM   49  H7  UNL     1      -5.231   1.472   1.475  1.00  0.00           H  
HETATM   50  H8  UNL     1      -4.585  -0.500  -1.517  1.00  0.00           H  
HETATM   51  H9  UNL     1      -6.059  -0.526  -3.452  1.00  0.00           H  
HETATM   52  H10 UNL     1      -8.050   0.915  -3.558  1.00  0.00           H  
HETATM   53  H11 UNL     1      -8.539   2.411  -1.697  1.00  0.00           H  
HETATM   54  H12 UNL     1      -7.005   2.445   0.285  1.00  0.00           H  
HETATM   55  H13 UNL     1      -5.161  -2.185   4.178  1.00  0.00           H  
HETATM   56  H14 UNL     1      -2.831  -1.326   4.524  1.00  0.00           H  
HETATM   57  H15 UNL     1      -0.390  -1.591   4.084  1.00  0.00           H  
HETATM   58  H16 UNL     1       0.582  -0.777   1.981  1.00  0.00           H  
HETATM   59  H17 UNL     1       1.231   1.461   1.558  1.00  0.00           H  
HETATM   60  H18 UNL     1       3.653   1.438   1.124  1.00  0.00           H  
HETATM   61  H19 UNL     1       5.245   0.662  -1.730  1.00  0.00           H  
HETATM   62  H20 UNL     1       4.618  -0.606   1.669  1.00  0.00           H  
HETATM   63  H21 UNL     1       6.198  -0.351   3.499  1.00  0.00           H  
HETATM   64  H22 UNL     1       8.271   0.901   3.234  1.00  0.00           H  
HETATM   65  H23 UNL     1       8.736   1.950   0.997  1.00  0.00           H  
HETATM   66  H24 UNL     1       7.138   1.708  -0.844  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   43
CONECT    5    6    6   42
CONECT    6    7   44
CONECT    7    8    8   45
CONECT    8    9   46
CONECT    9   10   10   42
CONECT   10   11   32
CONECT   11   12   12   31
CONECT   12   13   47
CONECT   13   14   14   48
CONECT   14   15   22
CONECT   15   16   49
CONECT   16   17   17   21
CONECT   17   18   50
CONECT   18   19   19   51
CONECT   19   20   52
CONECT   20   21   21   53
CONECT   21   54
CONECT   22   23   23   31
CONECT   23   24   28
CONECT   24   25   25   26   26
CONECT   24   27
CONECT   27   55
CONECT   28   29   29   56
CONECT   29   30   57
CONECT   30   31   31   58
CONECT   32   33   33   59
CONECT   33   34   60
CONECT   34   35   42   42
CONECT   35   36   61
CONECT   36   37   37   41
CONECT   37   38   62
CONECT   38   39   39   63
CONECT   39   40   64
CONECT   40   41   41   65
CONECT   41   66
END

HMDB0247160
     RDKit          3D
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
 66 71  0  0  0  0  0  0  0  0999 V2000
    5.7552   -1.8385   -1.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576   -1.3135   -2.8564 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.4156   -0.2588   -3.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602   -2.6446   -4.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839   -1.1997   -2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -1.9213   -3.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -1.8872   -3.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027   -1.1465   -2.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -0.4349   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332    0.2497   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232    0.3418    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344    0.8919   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746    1.0503   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    0.6644    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109    1.0524    0.6910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6705    0.9831   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4468    0.1628   -1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2942    0.1421   -2.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4065    0.9505   -2.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6563    1.7848   -1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8139    1.7883   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.1142    1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674   -0.3555    2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361   -0.2292    3.0575 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.3540    1.0616    3.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9083   -0.8550    2.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1553   -1.2525    4.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -0.9673    3.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -1.1137    3.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -0.6497    2.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251   -0.0412    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159    0.9013    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    0.9196    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    0.2226   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    0.4520   -0.8469 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549    0.5443    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111   -0.0251    1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053    0.1016    2.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5770    0.8134    2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8382    1.3879    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9416    1.2495    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.4559   -1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061   -3.3425   -3.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -2.5134   -4.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -2.4612   -3.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -1.1335   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    1.1987   -1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421    1.5113   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313    1.4718    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846   -0.5004   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591   -0.5261   -3.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0501    0.9152   -3.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5393    2.4110   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0054    2.4450    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1611   -2.1854    4.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311   -1.3260    4.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901   -1.5911    4.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -0.7775    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    1.4606    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    1.4384    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446    0.6620   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177   -0.6057    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983   -0.3507    3.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2710    0.9010    3.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7360    1.9504    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1378    1.7078   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 23 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 10 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 34 42  2  0
 42  5  1  0
 42  9  1  0
 31 11  1  0
 41 36  1  0
 21 16  1  0
 31 22  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
 12 47  1  0
 13 48  1  0
 15 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 32 59  1  0
 33 60  1  0
 35 61  1  0
 37 62  1  0
 38 63  1  0
 39 64  1  0
 40 65  1  0
 41 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonate	Generator
8-Anilino-5-(4-anilino-5-sulphonaphthalen-1-yl)naphthalene-1-sulphonate	Generator
8-Anilino-5-(4-anilino-5-sulphonaphthalen-1-yl)naphthalene-1-sulphonic acid	Generator
1,1'-Bis(4-anilino-5-naphthalenesulfonic acid)	HMDB
4,4'-BANS	HMDB
4,4'-Bis(1-anilino-8-naphthalenesulfonate)	HMDB
4,4'-Bis(8-phenylamino)naphthalene-1-sulfonate	HMDB
4,4'-Dianilino-1,1'-bisnaphthyl-5,5' disulfonic acid	HMDB
5,5'-Bis(8-(phenylamino)-1-naphthalenesulfonate)	HMDB
5,5-Bis(ans)	HMDB
Bis(1,8-anilinonaphthalenesulfonate)	HMDB
Bis-ans	HMDB

Chemical Formula

C₃₂H₂₄N₂O₆S₂

Average Molecular Weight

596.67

Monoisotopic Molecular Weight

596.107578849

IUPAC Name

4,4'-bis(phenylamino)-[1,1'-binaphthalene]-5,5'-disulfonic acid

Traditional Name

4,4'-bis(phenylamino)-[1,1'-binaphthalene]-5,5'-disulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)C1=CC=CC2=C(C=CC(NC3=CC=CC=C3)=C12)C1=C2C=CC=C(C2=C(NC2=CC=CC=C2)C=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C32H24N2O6S2/c35-41(36,37)29-15-7-13-25-23(17-19-27(31(25)29)33-21-9-3-1-4-10-21)24-18-20-28(34-22-11-5-2-6-12-22)32-26(24)14-8-16-30(32)42(38,39)40/h1-20,33-34H,(H,35,36,37)(H,38,39,40)

InChI Key

SBYQPEKNMQWJQO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Sulfonated stilbenes

Direct Parent

Sulfonated stilbenes

Alternative Parents

Substituents

Sulfonated stilbene
Naphthalene sulfonate
1-naphthalene sulfonic acid or derivatives
Naphthalene sulfonic acid or derivatives
1-naphthalene sulfonate
Naphthalene
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Aniline or substituted anilines
Monocyclic benzene moiety
Benzenoid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Secondary amine
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organic oxygen 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	1.66	ALOGPS
logP	3.9	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	0.13	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.8 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	162.31 m³·mol⁻¹	ChemAxon
Polarizability	62.53 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	255.758	30932474
DeepCCS	[M+Na]+	230.563	30932474
AllCCS	[M+H]+	237.3	32859911
AllCCS	[M+H-H2O]+	235.9	32859911
AllCCS	[M+NH4]+	238.5	32859911
AllCCS	[M+Na]+	238.8	32859911
AllCCS	[M-H]-	197.8	32859911
AllCCS	[M+Na-2H]-	197.8	32859911
AllCCS	[M+HCOO]-	198.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid	OS(=O)(=O)C1=CC=CC2=C(C=CC(NC3=CC=CC=C3)=C12)C1=C2C=CC=C(C2=C(NC2=CC=CC=C2)C=C1)S(O)(=O)=O	9207.9	Standard polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid	OS(=O)(=O)C1=CC=CC2=C(C=CC(NC3=CC=CC=C3)=C12)C1=C2C=CC=C(C2=C(NC2=CC=CC=C2)C=C1)S(O)(=O)=O	4525.6	Standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid	OS(=O)(=O)C1=CC=CC2=C(C=CC(NC3=CC=CC=C3)=C12)C1=C2C=CC=C(C2=C(NC2=CC=CC=C2)C=C1)S(O)(=O)=O	5984.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)C=CC(NC3=CC=CC=C3)=C12	5642.9	Semi standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)C=CC(NC3=CC=CC=C3)=C12	4882.6	Standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)C=CC(NC3=CC=CC=C3)=C12	7711.2	Standard polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(C2=CC=C(NC3=CC=CC=C3)C3=C(S(=O)(=O)O)C=CC=C23)C2=CC=CC(S(=O)(=O)O)=C12	5457.0	Semi standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(C2=CC=C(NC3=CC=CC=C3)C3=C(S(=O)(=O)O)C=CC=C23)C2=CC=CC(S(=O)(=O)O)=C12	4847.1	Standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(C2=CC=C(NC3=CC=CC=C3)C3=C(S(=O)(=O)O)C=CC=C23)C2=CC=CC(S(=O)(=O)O)=C12	7560.7	Standard polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)C=CC(NC3=CC=CC=C3)=C12	5539.8	Semi standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)C=CC(NC3=CC=CC=C3)=C12	5014.3	Standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)C=CC(NC3=CC=CC=C3)=C12	7218.0	Standard polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)C=CC(NC3=CC=CC=C3)=C12	5330.4	Semi standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)C=CC(NC3=CC=CC=C3)=C12	4945.5	Standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)C=CC(NC3=CC=CC=C3)=C12	7058.7	Standard polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C)=C12	5334.7	Semi standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C)=C12	4944.1	Standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C)=C12	7056.7	Standard polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TMS,isomer #4	C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(C2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C)C3=C(S(=O)(=O)O)C=CC=C23)C2=CC=CC(S(=O)(=O)O)=C12	5186.6	Semi standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TMS,isomer #4	C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(C2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C)C3=C(S(=O)(=O)O)C=CC=C23)C2=CC=CC(S(=O)(=O)O)=C12	4825.1	Standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TMS,isomer #4	C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(C2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C)C3=C(S(=O)(=O)O)C=CC=C23)C2=CC=CC(S(=O)(=O)O)=C12	6858.9	Standard polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)C=CC(NC3=CC=CC=C3)=C12	5271.3	Semi standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)C=CC(NC3=CC=CC=C3)=C12	5077.1	Standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)C=CC(NC3=CC=CC=C3)=C12	6660.6	Standard polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,3TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C)=C12	5057.5	Semi standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,3TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C)=C12	4965.7	Standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,3TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C)=C12	6483.0	Standard polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,4TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C)=C12	5028.9	Semi standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,4TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C)=C12	5115.3	Standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,4TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C)=C12	6190.9	Standard polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)C=CC(NC3=CC=CC=C3)=C12	5835.9	Semi standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)C=CC(NC3=CC=CC=C3)=C12	5113.2	Standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)C=CC(NC3=CC=CC=C3)=C12	7538.4	Standard polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(C2=CC=C(NC3=CC=CC=C3)C3=C(S(=O)(=O)O)C=CC=C23)C2=CC=CC(S(=O)(=O)O)=C12	5683.8	Semi standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(C2=CC=C(NC3=CC=CC=C3)C3=C(S(=O)(=O)O)C=CC=C23)C2=CC=CC(S(=O)(=O)O)=C12	5037.3	Standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(C2=CC=C(NC3=CC=CC=C3)C3=C(S(=O)(=O)O)C=CC=C23)C2=CC=CC(S(=O)(=O)O)=C12	7406.2	Standard polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C34)C=CC(NC3=CC=CC=C3)=C12	5892.7	Semi standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C34)C=CC(NC3=CC=CC=C3)=C12	5513.3	Standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C34)C=CC(NC3=CC=CC=C3)=C12	6984.9	Standard polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)C=CC(NC3=CC=CC=C3)=C12	5704.0	Semi standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)C=CC(NC3=CC=CC=C3)=C12	5390.7	Standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)C=CC(NC3=CC=CC=C3)=C12	6856.4	Standard polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C12	5702.9	Semi standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C12	5390.5	Standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(C3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C12	6853.5	Standard polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(C2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C3=C(S(=O)(=O)O)C=CC=C23)C2=CC=CC(S(=O)(=O)O)=C12	5556.3	Semi standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(C2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C3=C(S(=O)(=O)O)C=CC=C23)C2=CC=CC(S(=O)(=O)O)=C12	5199.6	Standard non polar	33892256
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(C2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C3=C(S(=O)(=O)O)C=CC=C23)C2=CC=CC(S(=O)(=O)O)=C12	6728.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid 10V, Positive-QTOF	splash10-0002-0000090000-3562e4c8290bbe5aad59	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid 20V, Positive-QTOF	splash10-0gb9-0000590000-208741e2840fdb7b8698	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid 40V, Positive-QTOF	splash10-0f6x-5000690000-c056d057a8b4193972eb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid 10V, Negative-QTOF	splash10-0002-0000090000-8f808dc7b2c7a22441a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid 20V, Negative-QTOF	splash10-000t-6000090000-4fe2addfcc5ffec7261b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid 40V, Negative-QTOF	splash10-001i-4000920000-5bbaf29e5c341606369f	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

110357

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123808

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 8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid (HMDB0247160)

MOL for HMDB0247160 (8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid)

3D MOL for HMDB0247160 (8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid)

3D SDF for HMDB0247160 (8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid)

3D-SDF for HMDB0247160 (8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid)

PDB for HMDB0247160 (8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid)

3D PDB for HMDB0247160 (8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid)

SMILES for HMDB0247160 (8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid)

INCHI for HMDB0247160 (8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid)

Structure for HMDB0247160 (8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid)

3D Structure for HMDB0247160 (8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra