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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:56:05 UTC

Update Date

2021-09-26 23:14:25 UTC

HMDB ID

HMDB0257839

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diisothiocyanostilbene-2,2'-disulfonic acid

Description

Diisothiocyanostilbene-2,2'-disulfonic acid 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 Diisothiocyanostilbene-2,2'-disulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diisothiocyanostilbene-2,2'-disulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diisothiocyanostilbene-2,2'-disulfonic 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


  Mrv1652309112120562D          

 28 29  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    1.4289   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.7605    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
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  2  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END

HMDB0257839
     RDKit          3D
Diisothiocyanostilbene-2,2'-disulfonic acid
 38 39  0  0  0  0  0  0  0  0999 V2000
    2.0866    2.1506   -1.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    1.3720   -0.8818 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9276    0.4616   -1.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099    2.5064   -0.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    0.5373    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    0.7115    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    0.0327    2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384   -0.8356    2.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -0.9936    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -0.3224    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257   -0.5189   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544   -0.6502   -2.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117   -1.8160   -2.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -3.2741   -2.6597 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -0.6303   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   -0.8273   -2.6508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221   -1.9970   -3.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -3.5527   -3.5538 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -0.5670   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -1.7354   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715   -1.7336    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681   -0.5494    1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    0.5969    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    0.6078    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749    2.1541   -0.2561 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3724    2.3235   -1.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    2.4156    0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    3.3684    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    3.1744    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004    1.4057    1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    0.1781    3.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297   -1.3953    3.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -1.6916    1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -2.6837   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085   -2.6374    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636   -0.4842    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287    1.5396    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615    3.3597    1.3618 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  1  0
 12 13  2  0
 13 14  2  0
 11 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  2  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 10  5  1  0
 24 19  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 28 38  1  0
M  END


  Mrv1652309112120562D          

 28 29  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    1.4289   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.7605    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
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  2  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257839

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)C1=CC=CC=C1C(N=C=S)=C(N=C=S)C1=CC=CC=C1S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H10N2O6S4/c19-27(20,21)13-7-3-1-5-11(13)15(17-9-25)16(18-10-26)12-6-2-4-8-14(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)

> <INCHI_KEY>
CYDQTOOQJLUTMR-UHFFFAOYSA-N

> <FORMULA>
C16H10N2O6S4

> <MOLECULAR_WEIGHT>
454.5

> <EXACT_MASS>
453.942170746

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
40.64744199465332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1,2-diisothiocyanato-2-(2-sulfophenyl)ethenyl]benzene-1-sulfonic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
3.2836625033333333

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.1044459646629843

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8383829461765115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8724273661205295

> <JCHEM_POLAR_SURFACE_AREA>
133.45999999999998

> <JCHEM_REFRACTIVITY>
112.678

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[1,2-diisothiocyanato-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257839
     RDKit          3D
Diisothiocyanostilbene-2,2'-disulfonic acid
 38 39  0  0  0  0  0  0  0  0999 V2000
    2.0866    2.1506   -1.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    1.3720   -0.8818 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9276    0.4616   -1.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099    2.5064   -0.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    0.5373    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    0.7115    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    0.0327    2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384   -0.8356    2.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -0.9936    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -0.3224    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257   -0.5189   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544   -0.6502   -2.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117   -1.8160   -2.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -3.2741   -2.6597 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -0.6303   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   -0.8273   -2.6508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221   -1.9970   -3.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -3.5527   -3.5538 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -0.5670   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -1.7354   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715   -1.7336    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681   -0.5494    1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    0.5969    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    0.6078    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749    2.1541   -0.2561 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3724    2.3235   -1.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    2.4156    0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    3.3684    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    3.1744    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004    1.4057    1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    0.1781    3.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297   -1.3953    3.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -1.6916    1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -2.6837   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085   -2.6374    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636   -0.4842    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287    1.5396    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615    3.3597    1.3618 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  1  0
 12 13  2  0
 13 14  2  0
 11 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  2  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 10  5  1  0
 24 19  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 28 38  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       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   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  S   UNK     0       4.001  -0.770   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.231  -2.104   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.771   0.564   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       2.667  -6.160   0.000  0.00  0.00           S+0
HETATM   22  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0      -1.334   0.770   0.000  0.00  0.00           S+0
HETATM   25  S   UNK     0      -2.667  -4.620   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0      -3.437  -5.954   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.897  -3.286   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   25                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   22                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19    8   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22    7   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25    4   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0257839
HETATM    1  O1  UNL     1       2.087   2.151  -1.668  1.00  0.00           O  
HETATM    2  S1  UNL     1       3.068   1.372  -0.882  1.00  0.00           S  
HETATM    3  O2  UNL     1       3.928   0.462  -1.734  1.00  0.00           O  
HETATM    4  O3  UNL     1       4.210   2.506  -0.280  1.00  0.00           O  
HETATM    5  C1  UNL     1       2.407   0.537   0.495  1.00  0.00           C  
HETATM    6  C2  UNL     1       2.974   0.712   1.773  1.00  0.00           C  
HETATM    7  C3  UNL     1       2.492   0.033   2.866  1.00  0.00           C  
HETATM    8  C4  UNL     1       1.438  -0.836   2.725  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.892  -0.994   1.453  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.357  -0.322   0.336  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.726  -0.519  -0.936  1.00  0.00           C  
HETATM   12  N1  UNL     1       1.654  -0.650  -2.066  1.00  0.00           N  
HETATM   13  C8  UNL     1       1.812  -1.816  -2.571  1.00  0.00           C  
HETATM   14  S2  UNL     1       2.543  -3.274  -2.660  1.00  0.00           S  
HETATM   15  C9  UNL     1      -0.518  -0.630  -1.255  1.00  0.00           C  
HETATM   16  N2  UNL     1      -0.831  -0.827  -2.651  1.00  0.00           N  
HETATM   17  C10 UNL     1      -1.122  -1.997  -3.067  1.00  0.00           C  
HETATM   18  S3  UNL     1      -1.162  -3.553  -3.554  1.00  0.00           S  
HETATM   19  C11 UNL     1      -1.641  -0.567  -0.387  1.00  0.00           C  
HETATM   20  C12 UNL     1      -2.343  -1.735  -0.032  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.472  -1.734   0.742  1.00  0.00           C  
HETATM   22  C14 UNL     1      -3.968  -0.549   1.211  1.00  0.00           C  
HETATM   23  C15 UNL     1      -3.322   0.597   0.891  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.164   0.608   0.097  1.00  0.00           C  
HETATM   25  S4  UNL     1      -1.475   2.154  -0.256  1.00  0.00           S  
HETATM   26  O4  UNL     1      -1.372   2.324  -1.738  1.00  0.00           O  
HETATM   27  O5  UNL     1      -0.161   2.416   0.407  1.00  0.00           O  
HETATM   28  O6  UNL     1      -2.501   3.368   0.371  1.00  0.00           O  
HETATM   29  H1  UNL     1       3.632   3.174   0.195  1.00  0.00           H  
HETATM   30  H2  UNL     1       3.800   1.406   1.830  1.00  0.00           H  
HETATM   31  H3  UNL     1       2.934   0.178   3.838  1.00  0.00           H  
HETATM   32  H4  UNL     1       1.030  -1.395   3.581  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.071  -1.692   1.371  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.940  -2.684  -0.409  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.008  -2.637   1.012  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.864  -0.484   1.832  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.729   1.540   1.272  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.461   3.360   1.362  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   29
CONECT    5    6    6   10
CONECT    6    7   30
CONECT    7    8    8   31
CONECT    8    9   32
CONECT    9   10   10   33
CONECT   10   11
CONECT   11   12   15   15
CONECT   12   13   13
CONECT   13   14   14
CONECT   15   16   19
CONECT   16   17   17
CONECT   17   18   18
CONECT   19   20   20   24
CONECT   20   21   34
CONECT   21   22   22   35
CONECT   22   23   36
CONECT   23   24   24   37
CONECT   24   25
CONECT   25   26   26   27   27
CONECT   25   28
CONECT   28   38
END

HMDB0257839
     RDKit          3D
Diisothiocyanostilbene-2,2'-disulfonic acid
 38 39  0  0  0  0  0  0  0  0999 V2000
    2.0866    2.1506   -1.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    1.3720   -0.8818 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9276    0.4616   -1.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099    2.5064   -0.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    0.5373    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    0.7115    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    0.0327    2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384   -0.8356    2.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -0.9936    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -0.3224    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257   -0.5189   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544   -0.6502   -2.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117   -1.8160   -2.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -3.2741   -2.6597 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -0.6303   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   -0.8273   -2.6508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221   -1.9970   -3.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -3.5527   -3.5538 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -0.5670   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -1.7354   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715   -1.7336    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681   -0.5494    1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    0.5969    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    0.6078    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749    2.1541   -0.2561 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3724    2.3235   -1.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    2.4156    0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    3.3684    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    3.1744    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004    1.4057    1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    0.1781    3.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297   -1.3953    3.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -1.6916    1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -2.6837   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085   -2.6374    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636   -0.4842    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287    1.5396    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615    3.3597    1.3618 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  1  0
 12 13  2  0
 13 14  2  0
 11 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  2  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 10  5  1  0
 24 19  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 28 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diisothiocyanostilbene-2,2'-disulfonate	Generator
Diisothiocyanostilbene-2,2'-disulphonate	Generator
Diisothiocyanostilbene-2,2'-disulphonic acid	Generator
2-[1,2-Diisothiocyanato-2-(2-sulfophenyl)ethenyl]benzene-1-sulfonate	HMDB
2-[1,2-Diisothiocyanato-2-(2-sulphophenyl)ethenyl]benzene-1-sulphonate	HMDB
2-[1,2-Diisothiocyanato-2-(2-sulphophenyl)ethenyl]benzene-1-sulphonic acid	HMDB

Chemical Formula

C₁₆H₁₀N₂O₆S₄

Average Molecular Weight

454.5

Monoisotopic Molecular Weight

453.942170746

IUPAC Name

2-[1,2-diisothiocyanato-2-(2-sulfophenyl)ethenyl]benzene-1-sulfonic acid

Traditional Name

2-[1,2-diisothiocyanato-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)C1=CC=CC=C1C(N=C=S)=C(N=C=S)C1=CC=CC=C1S(O)(=O)=O

InChI Identifier

InChI=1S/C16H10N2O6S4/c19-27(20,21)13-7-3-1-5-11(13)15(17-9-25)16(18-10-26)12-6-2-4-8-14(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)

InChI Key

CYDQTOOQJLUTMR-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
Benzenesulfonate
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Benzenesulfonyl group
Monocyclic benzene moiety
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Isothiocyanate
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.33	ALOGPS
logP	3.28	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	133.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.68 m³·mol⁻¹	ChemAxon
Polarizability	40.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	189.561	30932474
DeepCCS	[M-H]-	187.203	30932474
DeepCCS	[M-2H]-	220.504	30932474
DeepCCS	[M+Na]+	195.733	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.06 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5596 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.52 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1509.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	250.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	130.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	77.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	387.8 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	382.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	685.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	829.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	338.4 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	1005.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	269.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	258.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	349.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	279.5 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	263.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diisothiocyanostilbene-2,2'-disulfonic acid	OS(=O)(=O)C1=CC=CC=C1C(N=C=S)=C(N=C=S)C1=CC=CC=C1S(O)(=O)=O	6422.9	Standard polar	33892256
Diisothiocyanostilbene-2,2'-disulfonic acid	OS(=O)(=O)C1=CC=CC=C1C(N=C=S)=C(N=C=S)C1=CC=CC=C1S(O)(=O)=O	2325.4	Standard non polar	33892256
Diisothiocyanostilbene-2,2'-disulfonic acid	OS(=O)(=O)C1=CC=CC=C1C(N=C=S)=C(N=C=S)C1=CC=CC=C1S(O)(=O)=O	3855.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diisothiocyanostilbene-2,2'-disulfonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1C(N=C=S)=C(N=C=S)C1=CC=CC=C1S(=O)(=O)O	3610.5	Semi standard non polar	33892256
Diisothiocyanostilbene-2,2'-disulfonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1C(N=C=S)=C(N=C=S)C1=CC=CC=C1S(=O)(=O)O	3610.6	Standard non polar	33892256
Diisothiocyanostilbene-2,2'-disulfonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1C(N=C=S)=C(N=C=S)C1=CC=CC=C1S(=O)(=O)O	6056.2	Standard polar	33892256
Diisothiocyanostilbene-2,2'-disulfonic acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1C(N=C=S)=C(N=C=S)C1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C	3567.9	Semi standard non polar	33892256
Diisothiocyanostilbene-2,2'-disulfonic acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1C(N=C=S)=C(N=C=S)C1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C	3795.8	Standard non polar	33892256
Diisothiocyanostilbene-2,2'-disulfonic acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1C(N=C=S)=C(N=C=S)C1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C	5619.0	Standard polar	33892256
Diisothiocyanostilbene-2,2'-disulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1C(N=C=S)=C(N=C=S)C1=CC=CC=C1S(=O)(=O)O	3813.2	Semi standard non polar	33892256
Diisothiocyanostilbene-2,2'-disulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1C(N=C=S)=C(N=C=S)C1=CC=CC=C1S(=O)(=O)O	3844.6	Standard non polar	33892256
Diisothiocyanostilbene-2,2'-disulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1C(N=C=S)=C(N=C=S)C1=CC=CC=C1S(=O)(=O)O	5954.6	Standard polar	33892256
Diisothiocyanostilbene-2,2'-disulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1C(N=C=S)=C(N=C=S)C1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	4007.2	Semi standard non polar	33892256
Diisothiocyanostilbene-2,2'-disulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1C(N=C=S)=C(N=C=S)C1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	4270.7	Standard non polar	33892256
Diisothiocyanostilbene-2,2'-disulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1C(N=C=S)=C(N=C=S)C1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	5491.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diisothiocyanostilbene-2,2'-disulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0100-1019100000-466ae48a08e9561f3116	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisothiocyanostilbene-2,2'-disulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53746398

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 Diisothiocyanostilbene-2,2'-disulfonic acid (HMDB0257839)

MOL for HMDB0257839 (Diisothiocyanostilbene-2,2'-disulfonic acid)

3D MOL for HMDB0257839 (Diisothiocyanostilbene-2,2'-disulfonic acid)

3D SDF for HMDB0257839 (Diisothiocyanostilbene-2,2'-disulfonic acid)

3D-SDF for HMDB0257839 (Diisothiocyanostilbene-2,2'-disulfonic acid)

PDB for HMDB0257839 (Diisothiocyanostilbene-2,2'-disulfonic acid)

3D PDB for HMDB0257839 (Diisothiocyanostilbene-2,2'-disulfonic acid)

SMILES for HMDB0257839 (Diisothiocyanostilbene-2,2'-disulfonic acid)

INCHI for HMDB0257839 (Diisothiocyanostilbene-2,2'-disulfonic acid)

Structure for HMDB0257839 (Diisothiocyanostilbene-2,2'-disulfonic acid)

3D Structure for HMDB0257839 (Diisothiocyanostilbene-2,2'-disulfonic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra