Marvin  04240723232D          

 26 29  0  0  0  0            999 V2000
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 12  2  0  0  0  0
  3  2  1  0  0  0  0
  3 11  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 25  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  1   2   1
M  END
> <ID>
CHEBI:16096

> <NAME>
palmatine

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7895; CHEBI:14728; CHEBI:25833

> <SYNONYM>
palmatine; Palmatine; O,O-dimethyldemethyleneberberine; berbericinine; 7,8,13,13a-tetrahydro-2,3,9,10-tetramethoxyberbinium; 5,6-Dihydro-2,3,9,10-tetramethoxydibenzo[a,g]quinolizinium

> <IUPAC_NAME>
2,3,9,10-tetramethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium

> <FORMULA>
C21H22NO4

> <MASS>
352.40372

> <MONOISOTOPIC_MASS>
352.15433

> <CHARGE>
1

> <SMILES>
COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC

> <INCHI>
InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1

> <INCHIKEY>
QUCQEUCGKKTEBI-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1555498

> <CAS_REGISTRY_NUMBER>
3486-67-7

> <CHEMIDPLUS>
3486-67-7

> <KEGG_COMPOUND_ACCESSION>
C05315

> <KNAPSACK_ACCESSION>
C00027159

> <LINCS_ACCESSION>
LSM-6625

$$$$