ISISHOST03240423262D 1   1.00000     0.00000  9912

 22 24  0     0  0            999 V2000
    6.4292  -12.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125  -12.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6021  -12.1002    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125  -11.4213    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292  -11.4213    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0354  -12.1002    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2324  -13.4337    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0213  -13.4515    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4026  -14.1376    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8148  -12.7034    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2206  -11.8010    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2206  -12.4159    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3526  -11.8010    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3036  -12.4159    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8500  -11.2509    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7370  -12.1602    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4191  -12.8158    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8458  -10.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5958  -10.7458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0417  -10.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4333  -10.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2083  -10.0708    0.0000 C   0  0  0  0  0  0           0  0  0
  6  1  2  0     0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  7  8  1  0     0  0
 10 11  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12 14  1  0     0  0
 13 15  1  0     0  0
 13 16  1  0     0  0
 14 17  1  0     0  0
 14 15  1  0     0  0
 16 17  1  0     0  0
 10  7  1  6     0  0
  8  1  1  0     0  0
 15 18  1  0     0  0
  8  9  2  0     0  0
  4 19  1  0     0  0
  3  4  1  0     0  0
  5 20  1  0     0  0
  4  5  2  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 19 22  1  0     0  0
M  END
> <ID>
CHEBI:3868

> <NAME>
Convolamine

> <STAR>
2

> <SYNONYM>
Convolamine

> <FORMULA>
C17H23NO4

> <MASS>
305.369

> <MONOISOTOPIC_MASS>
305.16271

> <CHARGE>
0

> <SMILES>
COc1ccc(cc1OC)C(=O)O[C@H]1CC2CCC(C1)N2C

> <INCHI>
InChI=1S/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3

> <INCHIKEY>
AEFPCFUCFQBXDQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
500-56-1

> <KEGG_COMPOUND_ACCESSION>
C10854

> <KNAPSACK_ACCESSION>
C00002287

$$$$