Marvin  04110815232D          

 26 30  0  0  1  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 22  2  0  0  0  0
 22  1  1  0  0  0  0
 14  1  1  0  0  0  0
 11 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
  7  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
 14  9  1  0  0  0  0
 18 14  1  0  0  0  0
  8 21  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 17  2  1  0  0  0  0
 18 13  1  6  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 17 19  1  1  0  0  0
 17 18  1  0  0  0  0
 21 18  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <ID>
CHEBI:16776

> <NAME>
tabersonine

> <DEFINITION>
A monoterpenoid indole alkaloid with cytotoxic activity.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:15192; CHEBI:20636; CHEBI:9387

> <SYNONYM>
Tabersonine; Tabersonin; methyl (5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate; (5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylic acid, methyl ester

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

> <FORMULA>
C21H24N2O2

> <MASS>
336.42754

> <MONOISOTOPIC_MASS>
336.18378

> <CHARGE>
0

> <SMILES>
[H][C@@]12N3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC

> <INCHI>
InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1

> <INCHIKEY>
FNGGIPWAZSFKCN-ACRUOGEOSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
50163

> <CAS_REGISTRY_NUMBER>
4429-63-4

> <REAXYS_REGISTRY_NUMBER>
50163

> <CHEMIDPLUS>
4429-63-4

> <KEGG_COMPOUND_ACCESSION>
C09244

> <KNAPSACK_ACCESSION>
C00001773

> <PUBMED_CITATION>
16667836; 23137274

$$$$