Marvin  11220714172D          

 20 21  0  0  0  0            999 V2000
   -1.4375    1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -0.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -0.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    2.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329    1.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.7938    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.1348    2.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    2.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    2.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664    1.7938    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -3.2789    1.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  1  3  1  0  0  0  0
 12  2  1  0  0  0  0
  2  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5  3  2  0  0  0  0
  4  3  1  0  0  0  0
  4  7  2  0  0  0  0
  5 11  1  0  0  0  0
  7  6  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <ID>
CHEBI:1751

> <NAME>
chromotropic acid

> <DEFINITION>
A naphthalenesulfonic acid that is naphthalene-2,7-disulfonic acid substituted by hydroxy groups at positions 4 and 5.

> <STAR>
3

> <SYNONYM>
Chromotropic acid; 4,5-Dihydroxynaphthalene-2,7-disulfonic acid; 4,5-Dihydroxynaphthalene-2,7-disulfonic acid

> <IUPAC_NAME>
4,5-dihydroxynaphthalene-2,7-disulfonic acid

> <FORMULA>
C10H8O8S2

> <MASS>
320.29772

> <MONOISOTOPIC_MASS>
319.96606

> <CHARGE>
0

> <SMILES>
Oc1cc(cc2cc(cc(O)c12)S(O)(=O)=O)S(O)(=O)=O

> <INCHI>
InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)

> <INCHIKEY>
HLVXFWDLRHCZEI-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1827764

> <CAS_REGISTRY_NUMBER>
148-25-4

> <REAXYS_REGISTRY_NUMBER>
1827764

> <CHEMIDPLUS>
148-25-4

> <KEGG_COMPOUND_ACCESSION>
C11323

> <WIKIPEDIA_ACCESSION>
Chromotropic_acid

> <PUBMED_CITATION>
14663545; 25172574

$$$$