Mrv0541 10031413452D          

 19 21  0  0  0  0            999 V2000
    6.6007  -12.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6041  -13.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108  -11.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8906  -11.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177  -13.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8906  -13.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210  -12.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108  -11.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737  -12.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8906  -11.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279  -13.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737  -13.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7311  -11.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7448  -13.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602  -13.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4480  -12.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4548  -13.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432  -13.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1581  -11.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <ID>
CHEBI:5324

> <NAME>
gentisin

> <DEFINITION>
A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 7 and a methoxy group at position 3.

> <STAR>
3

> <SYNONYM>
1,7-Dihydroxy-3-methoxyxanthone

> <IUPAC_NAME>
1,7-dihydroxy-3-methoxy-9H-xanthen-9-one

> <FORMULA>
C14H10O5

> <MASS>
258.22620

> <MONOISOTOPIC_MASS>
258.05282

> <CHARGE>
0

> <SMILES>
COc1cc(O)c2c(c1)oc1ccc(O)cc1c2=O

> <INCHI>
InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3

> <INCHIKEY>
XOXYHGOIRWABTC-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
437-50-3

> <REAXYS_REGISTRY_NUMBER>
384788

> <KEGG_COMPOUND_ACCESSION>
C10066

> <KNAPSACK_ACCESSION>
C00002954

> <PUBMED_CITATION>
18064621; 23453831; 6338357

$$$$