Marvin  02220712152D          

 29 34  0  0  1  0            999 V2000
    7.4402  -11.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4402  -11.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257  -10.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257  -12.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112  -11.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112  -11.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3631  -11.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3631  -11.8682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6485  -10.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6485  -12.2807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9341  -11.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2029  -12.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0776  -13.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3631  -13.5182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6486  -13.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954  -14.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7150  -13.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9414  -10.1121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0786  -10.1593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6564  -11.5107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7150  -14.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3458   -9.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5967   -9.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475   -8.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140   -9.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0776  -12.2807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7921  -11.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9341  -11.8682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9341  -12.6932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11  9  1  6  0  0  0
 28 10  1  0  0  0  0
 28 11  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 28  1  0  0  0  0
 13 26  1  0  0  0  0
  8 26  1  0  0  0  0
 14 13  1  0  0  0  0
 10  8  1  0  0  0  0
 15 14  1  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  1  0  0  0
 13 17  2  0  0  0  0
 11 18  1  0  0  0  0
  7 19  1  1  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  6  0  0  0
 17 21  1  0  0  0  0
 18 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  6  0  0  0
 28 29  1  1  0  0  0
M  END
> <ID>
CHEBI:17372

> <NAME>
1,2-dihydrovomilenine

> <DEFINITION>
An indole alkaloid obtained by selective hydrogenation of the 1,2-position of vomilenine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11155; CHEBI:503

> <SYNONYM>
2-beta-(R)-1,2-Dihydrovomilenine; 1,2-Dihydrovomilenine; (2R)-1,2-dihydrovomilenine

> <IUPAC_NAME>
21alpha-hydroxy-22-norajmal-19-en-17alpha-yl acetate

> <FORMULA>
C21H24N2O3

> <MASS>
352.42694

> <MONOISOTOPIC_MASS>
352.17869

> <CHARGE>
0

> <SMILES>
[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N[C@@]35[H])[C@H](O)\C2=C\C

> <INCHI>
InChI=1S/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-20,22,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,18-,19+,20+,21+/m0/s1

> <INCHIKEY>
DRMGJVPVCAJMDJ-OEJJZAABSA-N

> <REAXYS_REGISTRY_NUMBER>
10721827

> <KEGG_COMPOUND_ACCESSION>
C11808

> <PUBMED_CITATION>
11937349

$$$$