LMPK13090003
  LIPID_MAPS_STRUCTURE_DATABASE

 28 29  0     0  0            999 V2000
    8.8207    9.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8207    8.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6867    8.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5527    8.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5527    9.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6867   10.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4188    8.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2847    8.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1508    8.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1508    7.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0169    6.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8829    7.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8829    8.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0169    8.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9547   10.3606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   10.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2225   10.3606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6867    7.3606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6867    7.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6867    7.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6867    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7489    6.8606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6149    6.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4809    6.8606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0169    9.8606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0169    9.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0169    9.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0169   10.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  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
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  2  0  0  0  0
 14 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
> <LM_ID>
LMPK13090003

> <COMMON_NAME>
DIDS

> <SYSTEMATIC_NAME>
4,4'-diisothiocyanostilbene-2,2'-disulfonic acid

> <FORMULA>
C16H10N2O6S4

> <MASS>
453.94

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Aromatic polyketides [PK13]

> <SUB_CLASS>
Diphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
YSCNMFDFYJUPEF-OWOJBTEDSA-N

> <INCHI>
InChI=1S/C16H10N2O6S4/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/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+

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

> <KEGG_ID>
C11591

> <HMDB_ID>
-

> <CHEBI_ID>
4286

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5281951

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
4838037

$$$$