Marvin  01110709102D          

 18 20  0  0  0  0            999 V2000
   -2.1434   -0.4125    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
   -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 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
    0.0000    1.6500    0.0000 O   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 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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4  5  1  0  0  0  0
 13 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8  9  1  0  0  0  0
 17 11  2  0  0  0  0
 11 16  1  0  0  0  0
 16 14  2  0  0  0  0
  9 10  2  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <ID>
CHEBI:37487

> <NAME>
quinizarin

> <DEFINITION>
A dihydroxyanthraquinone having the two hydroxy substituents at the 1- and 4-positions; formally derived from anthraquinone by replacement of two hydrogen atoms by hydroxy groups

> <STAR>
3

> <SYNONYM>
quinizarine; quinizarin; Chinizarin; 1,4-dihydroxyanthraquinone; 1,4-Dihydroxyanthrachinon; 1,4-dihydroxyanthra-9,10-quinone; 1,4-dihydroxy-9,10-anthraquinone

> <IUPAC_NAME>
1,4-dihydroxyanthracene-9,10-dione

> <FORMULA>
C14H8O4

> <MASS>
240.21092

> <MONOISOTOPIC_MASS>
240.04226

> <CHARGE>
0

> <SMILES>
Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12

> <INCHI>
InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H

> <INCHIKEY>
GUEIZVNYDFNHJU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
81-64-1

> <GMELIN_REGISTRY_NUMBER>
5759

> <REAXYS_REGISTRY_NUMBER>
1914036

> <CHEMIDPLUS>
81-64-1

> <NIST_CHEMISTRY_WEBBOOK>
81-64-1

> <WIKIPEDIA_ACCESSION>
1,4-Dihydroxyanthraquinone

> <PUBMED_CITATION>
1650428; 24434150; 25956560; 26178874; 26695300

$$$$