Marvin  02161115072D          

 16 18  0  0  0  0            999 V2000
   12.8281  -12.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3469  -13.4496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1073  -14.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3292  -14.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3907  -14.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6072  -14.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600  -13.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9001  -12.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3680  -12.5293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356  -12.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0537  -12.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9828  -13.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7500  -13.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016  -12.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5522  -13.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9688  -13.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
  8 10  1  0  0  0  0
 13 11  2  0  0  0  0
  1 11  1  0  0  0  0
 13 12  1  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6  5  2  0  0  0  0
  3  4  1  0  0  0  0
  2  1  2  0  0  0  0
  7  8  2  0  0  0  0
  7  6  1  0  0  0  0
  2  3  1  0  0  0  0
  1 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <ID>
CHEBI:28172

> <NAME>
harmaline

> <DEFINITION>
A harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7 and has been reduced across the 3,4 bond.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:5621; CHEBI:24475

> <SYNONYM>
O-Methylharmalol; Harmidine; Harmalol methyl ether; Harmaline; harmalin; Dihydroharmine; Armalin; 7-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline; 3,4-Dihydroharmine

> <IUPAC_NAME>
7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole

> <FORMULA>
C13H14N2O

> <MASS>
214.26310

> <MONOISOTOPIC_MASS>
214.11061

> <CHARGE>
0

> <SMILES>
COc1ccc2c3CCN=C(C)c3[nH]c2c1

> <INCHI>
InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3

> <INCHIKEY>
RERZNCLIYCABFS-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
207310

> <CAS_REGISTRY_NUMBER>
304-21-2

> <REAXYS_REGISTRY_NUMBER>
207310

> <KEGG_COMPOUND_ACCESSION>
C06536

> <KNAPSACK_ACCESSION>
C00001735

> <NIST_CHEMISTRY_WEBBOOK>
304-21-2

$$$$