ChEBI


 23 24  0  0  0  0  0  0  0  0  1 V2000
   13.8594   -7.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8594   -9.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7063   -7.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7063   -9.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5531   -7.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5531   -9.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -5.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -7.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344   -5.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344   -7.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813   -5.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813   -7.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   -5.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   -7.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -5.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -7.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -7.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0938   -7.1911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2469   -7.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000   -7.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0938   -5.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0125   -9.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1656   -9.1884    0.0000 C   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  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
  5 20  1  0  0  0  0
 22  2  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <ID>
CHEBI:3005

> <NAME>
belladine

> <DEFINITION>
A phenethylamine alkaloid that is N-methyl-4-methoxyphenylethylamine carrying an additional N-(3,4-dimethoxybenzyl) substituent.

> <STAR>
3

> <SYNONYM>
Belladine

> <IUPAC_NAME>
N-(3,4-dimethoxybenzyl)-2-(4-methoxyphenyl)-N-methylethanamine

> <FORMULA>
C19H25NO3

> <MASS>
315.40674

> <MONOISOTOPIC_MASS>
315.18344

> <CHARGE>
0

> <SMILES>
COc1ccc(CCN(C)Cc2ccc(OC)c(OC)c2)cc1

> <INCHI>
InChI=1S/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3

> <INCHIKEY>
LTXRLUQBZWBCGH-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2817513

> <CAS_REGISTRY_NUMBER>
501-06-4

> <REAXYS_REGISTRY_NUMBER>
2817513

> <KEGG_COMPOUND_ACCESSION>
C08518

> <KNAPSACK_ACCESSION>
C00001562

> <PUBMED_CITATION>
21615016; 22312717

$$$$