Mrv0541 04141511582D          

 30 33  0  0  0  0            999 V2000
   14.4314   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3096   -0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6687   -1.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9063   -2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4937   -1.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9596   -0.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6179    1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2562   -2.1081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3118   -2.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7813   -0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1938   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1938    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8881   -1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3069   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5532   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4670   -1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1344   -2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6417   -2.0069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0187    0.0352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6062    0.7497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9034    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3324    1.4290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0189   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3220   -0.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3315   -0.2129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1415    0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9069    2.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1116    0.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3164    1.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26  2  1  0  0  0  0
 24  1  1  0  0  0  0
  1  8  1  0  0  0  0
  8  3  1  0  0  0  0
  3  2  1  0  0  0  0
  3  5  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
 20  7  1  0  0  0  0
  7 22  1  1  0  0  0
  7 23  1  6  0  0  0
  8  9  1  1  0  0  0
 14 10  1  0  0  0  0
 19 11  1  0  0  0  0
 13 19  1  0  0  0  0
 18 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 26 20  1  0  0  0  0
 10 11  2  0  0  0  0
 20 12  1  0  0  0  0
 12 10  1  0  0  0  0
 24 11  1  0  0  0  0
 20 21  1  6  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
  8  7  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <ID>
CHEBI:10015

> <NAME>
vobasine

> <DEFINITION>
An indole alkaloid that is vobasan in which the bridgehead methyl group is substituted by a methoxycarbonyl group and an additional oxo substituent is present in the 3-position.

> <STAR>
3

> <SYNONYM>
vobasine; Vobasine; 3-oxovobasan-17-oic acid, methyl ester

> <IUPAC_NAME>
methyl 3-oxovobasan-17-oate

> <FORMULA>
C21H24N2O3

> <MASS>
352.42690

> <MONOISOTOPIC_MASS>
352.17869

> <CHARGE>
0

> <SMILES>
COC(=O)[C@@H]1[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1\C(CN2C)=C/C

> <INCHI>
InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17-,19-/m0/s1

> <INCHIKEY>
TYPMTMPLTVSOBU-XJHWFDBESA-N

> <BEILSTEIN_REGISTRY_NUMBER>
95955

> <CAS_REGISTRY_NUMBER>
2134-83-0

> <CHEMIDPLUS>
2134-83-0

> <KEGG_COMPOUND_ACCESSION>
C09253

> <KNAPSACK_ACCESSION>
C00001786

> <PUBMED_CITATION>
17265301; 17404903; 19525111; 21353756; 35671807; 4021514; 5654925

$$$$