Marvin  01120711462D          

 16 17  0  0  0  0            999 V2000
    0.0444   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -1.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   -1.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2 14  2  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 16  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  5  9  2  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <ID>
CHEBI:8647

> <NAME>
purpurogallin

> <DEFINITION>
A cyclic ketone that is 5H-benzocycloheptene bearing an oxo group at position 5 and hydroxy groups at positions 2, 3, 4 and 6.

> <STAR>
3

> <SYNONYM>
purpurogalline; Purpurogallin; 2,3,4,6-tetrahydroxybenzocyclohepten-5-one; 2,3,4,6-tetrahydroxy-5H-benzocycloheptene-5-one

> <IUPAC_NAME>
2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one

> <FORMULA>
C11H8O5

> <MASS>
220.17822

> <MONOISOTOPIC_MASS>
220.03717

> <CHARGE>
0

> <SMILES>
Oc1cc2cccc(O)c(=O)c2c(O)c1O

> <INCHI>
InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)

> <INCHIKEY>
WDGFFVCWBZVLCE-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1978265

> <CAS_REGISTRY_NUMBER>
569-77-7

> <CHEMIDPLUS>
569-77-7

> <KEGG_COMPOUND_ACCESSION>
C09964

> <KNAPSACK_ACCESSION>
C00003013

> <LINCS_ACCESSION>
LSM-37040

> <PUBMED_CITATION>
1799443; 18878807; 8326817; 9178568; 9568088

$$$$