32 35  0  0  1  0  0  0  0  0999 V2000
   23.1372  -31.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1955  -33.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3549  -31.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9311  -31.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9194  -33.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3316  -33.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5611  -31.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3666  -29.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7192  -31.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9370  -29.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7134  -33.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9194  -35.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5494  -33.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7788  -31.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5903  -29.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5073  -31.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5073  -33.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7555  -34.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9849  -31.9129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2896  -31.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5073  -29.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2896  -33.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9792  -33.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2027  -31.2254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.1853  -34.0222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.4146  -31.9246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.2085  -29.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4029  -33.3287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.1794  -35.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6323  -31.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6149  -34.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3838  -36.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  2  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  4 10  2  0     0  0
  5 11  1  0     0  0
  5 12  2  0     0  0
  6 13  2  0     0  0
  7 14  1  0     0  0
  8 15  1  0     0  0
  9 16  1  0     0  0
 11 17  1  0     0  0
 13 18  1  0     0  0
 19 14  1  1     0  0
 16 20  2  0     0  0
 16 21  1  0     0  0
 17 22  2  0     0  0
 19 23  1  0     0  0
 19 24  1  0     0  0
 23 25  1  0     0  0
 24 26  1  0     0  0
 24 27  1  6     0  0
 25 28  1  0     0  0
 25 29  1  1     0  0
 26 30  1  1     0  0
 28 31  1  6     0  0
  7 13  1  0     0  0
  9 11  2  0     0  0
 20 22  1  0     0  0
 26 28  1  0     0  0
 29 32  1  0     0  0
M  END
> <ID>
CHEBI:7716

> <NAME>
Obtusifolin 2-glucoside

> <STAR>
2

> <SYNONYM>
Obtusifolin 2-glucoside

> <FORMULA>
C22H22O10

> <MASS>
446.405

> <MONOISOTOPIC_MASS>
446.12130

> <CHARGE>
0

> <SMILES>
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)cc2C(=O)c3cccc(O)c3C(=O)c12

> <INCHI>
InChI=1S/C22H22O10/c1-8-6-10-14(17(27)13-9(15(10)25)4-3-5-11(13)24)21(30-2)20(8)32-22-19(29)18(28)16(26)12(7-23)31-22/h3-6,12,16,18-19,22-24,26,28-29H,7H2,1-2H3/t12-,16-,18+,19-,22+/m1/s1

> <INCHIKEY>
JMDQOFZFOJHOMU-UJPYTVAASA-N

> <CAS_REGISTRY_NUMBER>
120163-18-0

> <KEGG_COMPOUND_ACCESSION>
C10381

> <KNAPSACK_ACCESSION>
C00002848

$$$$