ChEBI
  Marvin  02220712362D          

 28 33  0  0  1  0            999 V2000
    5.7933   -4.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924   -4.5930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1917   -4.9958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8910   -4.5930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8910   -3.7666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1917   -3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924   -3.7666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0728   -3.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735   -3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -3.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -4.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735   -4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728   -4.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917   -5.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8910   -6.2036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6751   -2.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3017   -2.8555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0310   -5.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3109   -6.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5903   -5.8223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6115   -4.9958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2000   -4.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924   -5.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577   -4.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -2.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -2.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
 21  4  1  0  0  0  0
  8  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7 17  1  0  0  0  0
  7  6  1  6  0  0  0
  2  1  1  0  0  0  0
 13  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2 23  1  1  0  0  0
 14  3  1  0  0  0  0
  3 22  1  6  0  0  0
  5 16  1  1  0  0  0
  6  5  1  0  0  0  0
 17 16  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9  8  1  0  0  0  0
 20 15  1  0  0  0  0
 14 15  1  0  0  0  0
 17 25  1  6  0  0  0
 20 21  1  0  0  0  0
 21 24  1  6  0  0  0
 20 19  1  1  0  0  0
 11 12  2  0  0  0  0
 10  9  2  0  0  0  0
 18 19  1  0  0  0  0
 11 10  1  0  0  0  0
 15 16  1  1  0  0  0
 25 27  1  0  0  0  0
 27 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <ID>
CHEBI:17384

> <NAME>
17-O-acetylnorajmaline

> <DEFINITION>
An indole alkaloid obtained by formal acetylation of the 17-hydroxy group of norajmaline.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11335; CHEBI:29465; CHEBI:780

> <SYNONYM>
17-O-Acetylnorajmaline

> <IUPAC_NAME>
21alpha-hydroxy-22-norajmalan-17alpha-yl acetate; (2beta,7beta,16xi,17R,20beta,21alpha)-21-hydroxy-2,7,19,20-tetrahydro-7,17-cyclosarpagan-17-yl acetate

> <FORMULA>
C21H26N2O3

> <MASS>
354.44282

> <MONOISOTOPIC_MASS>
354.19434

> <CHARGE>
0

> <SMILES>
[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N[C@@]24[H]

> <INCHI>
InChI=1S/C21H26N2O3/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/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/t11-,12-,15-,16-,17?,18-,19+,20+,21+/m0/s1

> <INCHIKEY>
VAOXSMUPPRUEKF-VFHMDEBLSA-N

> <KEGG_COMPOUND_ACCESSION>
C11809

> <METACYC_ACCESSION>
17-O-ACETYLNORAJMALINE

> <PUBMED_CITATION>
12391554

$$$$