Ketcher 06201709182D 1   1.00000     0.00000     0

 14 12  0     0  0            999 V2000
    9.6371   -6.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6371   -7.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710   -5.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710   -7.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9050   -6.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9050   -7.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710   -4.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7709   -8.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5031   -5.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5031   -7.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -7.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -5.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9500   -6.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0500   -7.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  6  5  2  0     0  0
  3  7  2  0     0  0
  4  8  2  0     0  0
  1  9  1  0     0  0
  2 10  1  0     0  0
  6 11  1  0     0  0
  5 12  1  0     0  0
M  END
> <ID>
CHEBI:137471

> <NAME>
tetrahydroxy-1,4-benzoquinone hydrate

> <DEFINITION>
The hydrate of tetrahydroxy-1,4-benzoquinone. The number of water molecules of crystallization (n) is variable, although most commonly the dihydrate (shown in the diagram) is formed in the solid phase.

> <STAR>
3

> <SYNONYM>
2,3,5,6-tetrahydroxy-2,5-cyclohexadiene-1,4-dione hydrate (1:?); 2,3,5,6-tetrahydroxy-2,5-cyclohexadiene-1,4-dione hydrate

> <IUPAC_NAME>
2,3,5,6-tetrahydroxy-1,4-benzoquinone hydrate (1:x)

> <FORMULA>
C6H8O8.nH2O

> <MASS>
208.123

> <MONOISOTOPIC_MASS>
208.02192

> <CHARGE>
0

> <SMILES>
C1(=C(C(C(=C(C1=O)O)O)=O)O)O.O.O

> <INCHI>
InChI=1S/C6H4O6.2H2O/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h7-8,11-12H;2*1H2

> <INCHIKEY>
PTIMJXRLFTZAOV-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
123334-16-7

> <PUBMED_CITATION>
28166217

$$$$