ChEBI
  Marvin  02220712272D          

 26 31  0  0  1  0            999 V2000
    5.7919   -4.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -4.5920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1901   -4.9946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8892   -4.5920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8892   -3.7658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1901   -3.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -3.7658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0716   -3.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3725   -3.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -3.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -4.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3725   -4.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716   -4.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1901   -5.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8892   -6.2022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6731   -2.8549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3003   -2.8549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0288   -5.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3087   -6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5883   -5.8209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6095   -4.9946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919   -5.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1984   -4.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -5.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5377   -2.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2555   -4.6060    0.0000 O   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
 22  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2 24  1  1  0  0  0
 14  3  1  0  0  0  0
  3 23  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 26  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
M  END
> <ID>
CHEBI:28462

> <NAME>
ajmaline

> <DEFINITION>
A monoterpenoid indole alkaloid that consists of ajmalan substituted at positions 17 and 21 by hydroxy groups.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:40717; CHEBI:2525; CHEBI:22275

> <SYNONYM>
Ajmaline; (5aR,6S,8S,10S,11S,11aS,12aR,13R)-5-methyl-5a,6,8,9,10,11,11a,12-octahydro-5H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizine-8,13-diol; (+)-Ajmaline

> <IUPAC_NAME>
ajmalan-17alpha,21alpha-diol

> <FORMULA>
C20H26N2O2

> <MASS>
326.43272

> <MONOISOTOPIC_MASS>
326.19943

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1

> <INCHIKEY>
CJDRUOGAGYHKKD-HEFSZTOGSA-N

> <CAS_REGISTRY_NUMBER>
4360-12-7

> <CHEMIDPLUS>
4360-12-7

> <DRUGBANK_ACCESSION>
DB01426

> <KEGG_COMPOUND_ACCESSION>
C06542

> <KEGG_DRUG_ACCESSION>
D00199

> <KNAPSACK_ACCESSION>
C00024294

$$$$