ChEBI
  Marvin  09290512582D          

 28 32  0  0  1  0            999 V2000
    6.2179   -3.7211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2179   -4.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5272   -4.9490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9341   -3.3375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8109   -3.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9085   -2.4678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109   -4.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760   -3.6955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5016   -3.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4761   -2.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9341   -4.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760   -4.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3922   -3.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692   -3.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692   -4.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3922   -2.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666   -4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -3.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -4.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9085   -4.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9341   -5.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1667   -6.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -4.9490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -5.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7015   -6.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159   -5.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  1  9  1  1  0  0  0
  3  2  1  0  0  0  0
 11  2  2  0  0  0  0
  7  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  4  1  0  0  0  0
  4 22  1  6  0  0  0
  7  5  2  0  0  0  0
 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 10  6  1  0  0  0  0
 17  7  1  0  0  0  0
 12  8  1  0  0  0  0
 14  8  1  0  0  0  0
  8 16  1  6  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 23 11  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  2  0  0  0  0
 20 15  2  0  0  0  0
 19 16  1  0  0  0  0
 21 17  2  0  0  0  0
 21 20  1  0  0  0  0
 25 21  1  0  0  0  0
 24 23  2  0  0  0  0
 27 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <ID>
CHEBI:769

> <NAME>
16-methoxytabersonine

> <DEFINITION>
The 16-methoxy derivative of tabersonine.

> <STAR>
3

> <SYNONYM>
16-Methoxytabersonine

> <IUPAC_NAME>
methyl 16-methoxy-2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate

> <FORMULA>
C22H26N2O3

> <MASS>
366.45352

> <MONOISOTOPIC_MASS>
366.19434

> <CHARGE>
0

> <SMILES>
[H][C@@]12N3CC[C@]11C(Nc4cc(OC)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC

> <INCHI>
InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/t20-,21-,22-/m0/s1

> <INCHIKEY>
AEXBRBWRPNGGEZ-FKBYEOEOSA-N

> <KEGG_COMPOUND_ACCESSION>
C11675

> <KNAPSACK_ACCESSION>
C00024481

$$$$