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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:37:33 UTC

Update Date

2021-09-26 23:03:13 UTC

HMDB ID

HMDB0251291

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dihydro-dids

Description

Dihydro-dids, also known as H(2)dids, 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 very few articles have been published on Dihydro-dids. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dihydro-dids is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dihydro-dids 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


  Mrv1652309112110372D          

 28 29  0  0  0  0            999 V2000
    2.1434   -2.8875    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
    1.4289   -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
    1.4289   -2.4750    0.0000 C   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -5.4730    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  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
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  2  0  0  0  0
 17 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

HMDB0251291
     RDKit          3D
Dihydro-dids
 40 41  0  0  0  0  0  0  0  0999 V2000
    1.1808   -3.5784    0.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -2.6766    1.2129 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.4613   -2.5697    2.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -3.6146    0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -1.1972    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692   -1.0339   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    0.1194   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    0.1581   -2.4583 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4705    0.7063   -2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163    1.4879   -1.9848 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    1.1517   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    1.0017   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -0.1776    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -0.2422    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -0.8223    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -0.1751    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -0.6305   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -0.0419   -2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    1.0321   -1.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841    1.6645   -3.0269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8296    1.2552   -3.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1688    0.4086   -3.7858 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    1.4905   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061    0.8899    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758    1.5719    1.9575 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.4572    2.4275    2.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455    0.6807    3.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311    2.7339    1.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -3.9014   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -1.8669   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    2.0503   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    1.8167    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    0.7409    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -0.9146    2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -1.8687    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678   -0.9566    2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -1.4856   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -0.4207   -3.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    2.3454   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979    2.4413    2.4555 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  1  0
  8  9  2  0
  9 10  2  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  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
 21 22  2  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 13  5  1  0
 24 16  1  0
  4 29  1  0
  6 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 23 39  1  0
 28 40  1  0
M  END


  Mrv1652309112110372D          

 28 29  0  0  0  0            999 V2000
    2.1434   -2.8875    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
    1.4289   -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
    1.4289   -2.4750    0.0000 C   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -5.4730    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  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
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  2  0  0  0  0
 17 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>
HMDB0251291

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)C1=C(CCC2=C(C=C(C=C2)N=C=S)S(O)(=O)=O)C=CC(=C1)N=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h3-8H,1-2H2,(H,19,20,21)(H,22,23,24)

> <INCHI_KEY>
AXGKYURDYTXCAG-UHFFFAOYSA-N

> <FORMULA>
C16H12N2O6S4

> <MOLECULAR_WEIGHT>
456.52

> <EXACT_MASS>
455.95782081

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
43.08009468688613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfophenyl)ethyl]benzene-1-sulfonic acid

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
4.6250943934518585

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.3959627932912584

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.138074229403993

> <JCHEM_PKA_STRONGEST_BASIC>
0.330341399696903

> <JCHEM_POLAR_SURFACE_AREA>
133.45999999999998

> <JCHEM_REFRACTIVITY>
115.767

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfophenyl)ethyl]benzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251291
     RDKit          3D
Dihydro-dids
 40 41  0  0  0  0  0  0  0  0999 V2000
    1.1808   -3.5784    0.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -2.6766    1.2129 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.4613   -2.5697    2.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -3.6146    0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -1.1972    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692   -1.0339   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    0.1194   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    0.1581   -2.4583 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4705    0.7063   -2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163    1.4879   -1.9848 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    1.1517   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    1.0017   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -0.1776    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -0.2422    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -0.8223    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -0.1751    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -0.6305   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -0.0419   -2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    1.0321   -1.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841    1.6645   -3.0269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8296    1.2552   -3.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1688    0.4086   -3.7858 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    1.4905   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061    0.8899    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758    1.5719    1.9575 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.4572    2.4275    2.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455    0.6807    3.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311    2.7339    1.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -3.9014   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -1.8669   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    2.0503   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    1.8167    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    0.7409    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -0.9146    2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -1.8687    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678   -0.9566    2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -1.4856   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -0.4207   -3.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    2.3454   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979    2.4413    2.4555 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  1  0
  8  9  2  0
  9 10  2  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  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
 21 22  2  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 13  5  1  0
 24 16  1  0
  4 29  1  0
  6 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 23 39  1  0
 28 40  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       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       0.000  -1.540   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       0.000  -7.700   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0      -1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.770  -6.366   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.770  -9.034   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       4.001 -16.170   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0       6.668 -17.710   0.000  0.00  0.00           S+0
HETATM   25  S   UNK     0       6.668 -11.550   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0       8.002 -10.780   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.438 -12.884   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.898 -10.216   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    4   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    3   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   17   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    HMDB0251291
HETATM    1  O1  UNL     1       1.181  -3.578   0.789  1.00  0.00           O  
HETATM    2  S1  UNL     1       2.344  -2.677   1.213  1.00  0.00           S  
HETATM    3  O2  UNL     1       2.461  -2.570   2.684  1.00  0.00           O  
HETATM    4  O3  UNL     1       3.701  -3.615   0.713  1.00  0.00           O  
HETATM    5  C1  UNL     1       2.338  -1.197   0.345  1.00  0.00           C  
HETATM    6  C2  UNL     1       3.269  -1.034  -0.693  1.00  0.00           C  
HETATM    7  C3  UNL     1       3.353   0.119  -1.432  1.00  0.00           C  
HETATM    8  N1  UNL     1       4.341   0.158  -2.458  1.00  0.00           N  
HETATM    9  C4  UNL     1       5.470   0.706  -2.295  1.00  0.00           C  
HETATM   10  S2  UNL     1       6.816   1.488  -1.985  1.00  0.00           S  
HETATM   11  C5  UNL     1       2.509   1.152  -1.161  1.00  0.00           C  
HETATM   12  C6  UNL     1       1.595   1.002  -0.150  1.00  0.00           C  
HETATM   13  C7  UNL     1       1.493  -0.178   0.622  1.00  0.00           C  
HETATM   14  C8  UNL     1       0.469  -0.242   1.659  1.00  0.00           C  
HETATM   15  C9  UNL     1      -0.844  -0.822   1.278  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.585  -0.175   0.204  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.468  -0.631  -1.123  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.142  -0.042  -2.166  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.967   1.032  -1.940  1.00  0.00           C  
HETATM   20  N2  UNL     1      -3.684   1.665  -3.027  1.00  0.00           N  
HETATM   21  C14 UNL     1      -4.830   1.255  -3.391  1.00  0.00           C  
HETATM   22  S3  UNL     1      -6.169   0.409  -3.786  1.00  0.00           S  
HETATM   23  C15 UNL     1      -3.095   1.490  -0.654  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.406   0.890   0.420  1.00  0.00           C  
HETATM   25  S4  UNL     1      -2.676   1.572   1.958  1.00  0.00           S  
HETATM   26  O4  UNL     1      -1.457   2.427   2.326  1.00  0.00           O  
HETATM   27  O5  UNL     1      -2.946   0.681   3.071  1.00  0.00           O  
HETATM   28  O6  UNL     1      -3.931   2.734   1.876  1.00  0.00           O  
HETATM   29  H1  UNL     1       3.544  -3.901  -0.220  1.00  0.00           H  
HETATM   30  H2  UNL     1       3.950  -1.867  -0.912  1.00  0.00           H  
HETATM   31  H3  UNL     1       2.594   2.050  -1.757  1.00  0.00           H  
HETATM   32  H4  UNL     1       0.912   1.817   0.080  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.457   0.741   2.160  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.828  -0.915   2.530  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.681  -1.869   0.963  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.468  -0.957   2.209  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.803  -1.486  -1.261  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.024  -0.421  -3.163  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.755   2.345  -0.494  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.698   2.441   2.456  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   29
CONECT    5    6    6   13
CONECT    6    7   30
CONECT    7    8   11   11
CONECT    8    9    9
CONECT    9   10   10
CONECT   11   12   31
CONECT   12   13   13   32
CONECT   13   14
CONECT   14   15   33   34
CONECT   15   16   35   36
CONECT   16   17   17   24
CONECT   17   18   37
CONECT   18   19   19   38
CONECT   19   20   23
CONECT   20   21   21
CONECT   21   22   22
CONECT   23   24   24   39
CONECT   24   25
CONECT   25   26   26   27   27
CONECT   25   28
CONECT   28   40
END

HMDB0251291
     RDKit          3D
Dihydro-dids
 40 41  0  0  0  0  0  0  0  0999 V2000
    1.1808   -3.5784    0.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -2.6766    1.2129 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.4613   -2.5697    2.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -3.6146    0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -1.1972    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692   -1.0339   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    0.1194   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    0.1581   -2.4583 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4705    0.7063   -2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163    1.4879   -1.9848 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    1.1517   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    1.0017   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -0.1776    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -0.2422    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -0.8223    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -0.1751    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -0.6305   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -0.0419   -2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    1.0321   -1.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841    1.6645   -3.0269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8296    1.2552   -3.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1688    0.4086   -3.7858 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    1.4905   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061    0.8899    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758    1.5719    1.9575 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.4572    2.4275    2.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455    0.6807    3.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311    2.7339    1.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -3.9014   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -1.8669   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    2.0503   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    1.8167    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    0.7409    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -0.9146    2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -1.8687    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678   -0.9566    2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -1.4856   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -0.4207   -3.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    2.3454   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979    2.4413    2.4555 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  1  0
  8  9  2  0
  9 10  2  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  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
 21 22  2  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 13  5  1  0
 24 16  1  0
  4 29  1  0
  6 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 23 39  1  0
 28 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4'-Diisothiocyano-1,2-diphenylethane-2,2'-disulfonate	MeSH
4,4'-Diisothiocyano-2,2'-dihydrostilbene disulfonic acid	MeSH
H(2)DIDS	MeSH
H2dIDS	MeSH
Dihydro-4,4'-diisothiocyanostilbene-2,2'-disulfonic acid	MeSH
DihydroDIDS	MeSH

Chemical Formula

C₁₆H₁₂N₂O₆S₄

Average Molecular Weight

456.52

Monoisotopic Molecular Weight

455.95782081

IUPAC Name

5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfophenyl)ethyl]benzene-1-sulfonic acid

Traditional Name

5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfophenyl)ethyl]benzenesulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)C1=C(CCC2=C(C=C(C=C2)N=C=S)S(O)(=O)=O)C=CC(=C1)N=C=S

InChI Identifier

InChI=1S/C16H12N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h3-8H,1-2H2,(H,19,20,21)(H,22,23,24)

InChI Key

AXGKYURDYTXCAG-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)

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	0.14	ALOGPS
logP	4.63	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-3.1	ChemAxon
pKa (Strongest Basic)	0.33	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	7	ChemAxon
Refractivity	115.77 m³·mol⁻¹	ChemAxon
Polarizability	43.08 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]+	193.159	30932474
DeepCCS	[M-H]-	190.801	30932474
DeepCCS	[M-2H]-	224.364	30932474
DeepCCS	[M+Na]+	199.721	30932474
AllCCS	[M+H]+	191.6	32859911
AllCCS	[M+H-H2O]+	189.7	32859911
AllCCS	[M+NH4]+	193.4	32859911
AllCCS	[M+Na]+	193.9	32859911
AllCCS	[M-H]-	183.2	32859911
AllCCS	[M+Na-2H]-	183.2	32859911
AllCCS	[M+HCOO]-	183.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydro-dids	OS(=O)(=O)C1=C(CCC2=C(C=C(C=C2)N=C=S)S(O)(=O)=O)C=CC(=C1)N=C=S	6777.5	Standard polar	33892256
Dihydro-dids	OS(=O)(=O)C1=C(CCC2=C(C=C(C=C2)N=C=S)S(O)(=O)=O)C=CC(=C1)N=C=S	3031.0	Standard non polar	33892256
Dihydro-dids	OS(=O)(=O)C1=C(CCC2=C(C=C(C=C2)N=C=S)S(O)(=O)=O)C=CC(=C1)N=C=S	4111.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydro-dids,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O	3944.4	Semi standard non polar	33892256
Dihydro-dids,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O	3828.9	Standard non polar	33892256
Dihydro-dids,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O	6123.9	Standard polar	33892256
Dihydro-dids,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O[Si](C)(C)C	3794.3	Semi standard non polar	33892256
Dihydro-dids,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O[Si](C)(C)C	3977.8	Standard non polar	33892256
Dihydro-dids,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O[Si](C)(C)C	5715.9	Standard polar	33892256
Dihydro-dids,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O	4200.1	Semi standard non polar	33892256
Dihydro-dids,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O	4064.2	Standard non polar	33892256
Dihydro-dids,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O	6048.4	Standard polar	33892256
Dihydro-dids,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	4263.1	Semi standard non polar	33892256
Dihydro-dids,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	4453.2	Standard non polar	33892256
Dihydro-dids,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	5602.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-dids GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dj-1398600000-6611ca46dd3bf3738014	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-dids 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 - Dihydro-dids 10V, Positive-QTOF	splash10-0a4i-0003900000-ce23b42fa0cdbd59d212	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-dids 20V, Positive-QTOF	splash10-0a6s-0089700000-b86d7fa0489740729598	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-dids 40V, Positive-QTOF	splash10-03fu-0496000000-2afa657d414eb1e0b0a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-dids 10V, Negative-QTOF	splash10-0udi-0000900000-3f8667a1fd55cfbbd1c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-dids 20V, Negative-QTOF	splash10-0udi-1000900000-12032b4a55f089e7ef36	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-dids 40V, Negative-QTOF	splash10-001i-9222000000-fc23f1e9622fb602732a	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

103063

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

115184

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 Dihydro-dids (HMDB0251291)

MOL for HMDB0251291 (Dihydro-dids)

3D MOL for HMDB0251291 (Dihydro-dids)

3D SDF for HMDB0251291 (Dihydro-dids)

3D-SDF for HMDB0251291 (Dihydro-dids)

PDB for HMDB0251291 (Dihydro-dids)

3D PDB for HMDB0251291 (Dihydro-dids)

SMILES for HMDB0251291 (Dihydro-dids)

INCHI for HMDB0251291 (Dihydro-dids)

Structure for HMDB0251291 (Dihydro-dids)

3D Structure for HMDB0251291 (Dihydro-dids)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra