ISISHOST03240423222D 1   1.00000     0.00000  8266

 30 33  0     1  0            999 V2000
    2.9512  -12.1636    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3845  -11.4381    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7719  -11.1147    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7730  -11.9230    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4772  -12.3221    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750  -10.7096    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1709  -11.1128    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1720  -11.9211    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2607  -10.1223    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0635  -10.0276    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9428  -10.8564    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5427  -10.6785    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2278  -11.4488    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7361  -12.1057    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5592  -11.9923    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8741  -11.2262    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3659  -10.5693    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7086  -11.1121    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0316  -10.3311    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0731  -12.6565    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9100  -12.5442    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2205  -11.7591    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0607  -11.6400    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7601  -13.4383    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9240  -13.5573    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2783  -14.1068    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9584  -14.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -9.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1959   -9.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -12.1750    0.0000 H   0  0  0  0  0  0           0  0  0
  6  3  2  0     0  0
  7  8  2  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 12  1  0     0  0
 16 18  1  1     0  0
 10  9  1  0     0  0
 18 19  1  0     0  0
  9 11  1  0     0  0
 15 20  1  1     0  0
 13  2  1  0     0  0
 20 21  2  0     0  0
 10 12  1  0     0  0
 21 22  1  0     0  0
  2  1  1  0     0  0
 22 23  1  0     0  0
  2 11  2  0     0  0
 20 24  1  0     0  0
 11  7  1  0     0  0
 24 25  2  0     0  0
  8  1  1  0     0  0
 24 26  1  0     0  0
  3  4  1  0     0  0
 26 27  1  0     0  0
  4  5  2  0     0  0
  6 28  1  0     0  0
  5  8  1  0     0  0
 28 29  1  0     0  0
  7  6  1  0     0  0
 13 30  1  6     0  0
M  END
> <ID>
CHEBI:6956

> <NAME>
Mitragynine

> <STAR>
2

> <SYNONYM>
Mitragynine

> <FORMULA>
C23H30N2O4

> <MASS>
398.496

> <MONOISOTOPIC_MASS>
398.22056

> <CHARGE>
0

> <SMILES>
CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC

> <INCHI>
InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1

> <INCHIKEY>
LELBFTMXCIIKKX-QVRQZEMUSA-N

> <CAS_REGISTRY_NUMBER>
4098-40-2

> <KEGG_COMPOUND_ACCESSION>
C09226

> <KNAPSACK_ACCESSION>
C00001751

$$$$