Marvin  08130623102D          

 37 41  0  0  0  0            999 V2000
   -2.6946    3.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    2.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    1.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    3.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512    2.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512    1.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    0.6364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2656    1.4614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9801    1.0489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656   -0.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778    0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512    0.2239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1633   -0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -2.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -2.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -1.4261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778   -1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778   -2.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923   -1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923   -2.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -2.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    2.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    1.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235    3.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379    2.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -1.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356   -1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235    1.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235    0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -2.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1  3  2  0  0  0  0
 28 29  2  0  0  0  0
 29  2  1  0  0  0  0
  2  4  2  0  0  0  0
  5  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
  9 11  1  0  0  0  0
 11  7  1  0  0  0  0
  7 16  1  0  0  0  0
 16 10  1  0  0  0  0
 10  8  1  0  0  0  0
 16 13  1  6  0  0  0
 11 12  1  6  0  0  0
 21 17  1  0  0  0  0
 10 14  1  6  0  0  0
 14 15  1  0  0  0  0
 16 17  1  1  0  0  0
 19 23  1  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 26  2  0  0  0  0
 26 32  1  0  0  0  0
 27 36  1  0  0  0  0
 28 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <ID>
CHEBI:4780

> <NAME>
emetamine

> <DEFINITION>
A pyridoisoquinoline consisting of emetine having a fully aromatised isoquinoline.

> <STAR>
3

> <SYNONYM>
Emetamine

> <IUPAC_NAME>
6',7',10,11-tetramethoxy-1',2',3',4'-tetradehydroemetan

> <FORMULA>
C29H36N2O4

> <MASS>
476.60722

> <MONOISOTOPIC_MASS>
476.26751

> <CHARGE>
0

> <SMILES>
[H][C@]1(Cc2nccc3cc(OC)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC

> <INCHI>
InChI=1S/C29H36N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h7,9,13-16,18,21,25H,6,8,10-12,17H2,1-5H3/t18-,21-,25-/m0/s1

> <INCHIKEY>
MBYXEBXZARTUSS-HMHJJOSWSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
100605

> <CAS_REGISTRY_NUMBER>
483-19-2

> <KEGG_COMPOUND_ACCESSION>
C09420

> <KNAPSACK_ACCESSION>
C00001848

$$$$