ISISHOST03240423242D 1   1.00000     0.00000  9166

 14 15  0     1  0            999 V2000
   -0.3310   -0.3828    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3345    0.4414    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4517   -0.6345    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1172   -0.6414    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4483    0.7000    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1207    0.6966    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9345    0.0345    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4483   -1.4552    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6069    0.0241    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4448    1.5276    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1276    1.5241    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7552    0.0345    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1586   -1.8690    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3414    1.2690    0.0000 H   0  0  0  0  0  0           0  0  0
  1  2  1  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  1  0     0  0
  3  8  1  1     0  0
  4  9  1  0     0  0
  5 10  1  1     0  0
  6 11  1  6     0  0
  7 12  1  6     0  0
  8 13  1  0     0  0
  5  7  1  0     0  0
  6  9  1  0     0  0
  2 14  1  6     0  0
M  END
> <ID>
CHEBI:2568

> <NAME>
Alexine

> <STAR>
2

> <SYNONYM>
Alexine

> <FORMULA>
C8H15NO4

> <MASS>
189.209

> <MONOISOTOPIC_MASS>
189.10011

> <CHARGE>
0

> <SMILES>
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H]2[C@@H](O)CCN12

> <INCHI>
InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6+,7-,8-/m1/s1

> <INCHIKEY>
AIQMLBKBQCVDEY-DWOUCZDBSA-N

> <CAS_REGISTRY_NUMBER>
116174-63-1

> <KEGG_COMPOUND_ACCESSION>
C10124

> <KNAPSACK_ACCESSION>
C00002013

$$$$