Mrv0541 05081417102D          

 25 27  0  0  0  0            999 V2000
   11.4680   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4680   -1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1825   -3.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7535   -3.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7535   -1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1825   -1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1825   -3.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8969   -2.5886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0390   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0390   -1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8969   -1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4680   -4.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3246   -3.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3246   -1.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7535   -3.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4680   -5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6101   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6101   -1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0390   -4.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7535   -5.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0390   -5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3246   -3.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3246   -5.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6101   -4.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6101   -5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 20 21  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <ID>
CHEBI:28241

> <NAME>
papaverine

> <DEFINITION>
A benzylisoquinoline alkaloid that is isoquinoline substituted by methoxy groups at positions 6 and 7 and a 3,4-dimethoxybenzyl group at position 1. It has been isolated from Papaver somniferum.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:25852; CHEBI:7918

> <IUPAC_NAME>
1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline

> <FORMULA>
C20H21NO4

> <MASS>
339.38500

> <MONOISOTOPIC_MASS>
339.14706

> <CHARGE>
0

> <SMILES>
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC

> <INCHI>
InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3

> <INCHIKEY>
XQYZDYMELSJDRZ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
58-74-2

> <REAXYS_REGISTRY_NUMBER>
312930

> <CHEMIDPLUS>
58-74-2

> <DRUGBANK_ACCESSION>
DB01113

> <KEGG_COMPOUND_ACCESSION>
C06533

> <KEGG_DRUG_ACCESSION>
D07425

> <KNAPSACK_ACCESSION>
C00027467

> <LINCS_ACCESSION>
LSM-2338

> <METACYC_ACCESSION>
CPD-15742

> <NIST_CHEMISTRY_WEBBOOK>
58-74-2

> <PDBECHEM_ACCESSION>
EV1

> <WIKIPEDIA_ACCESSION>
Papaverine

> <PUBMED_CITATION>
11971205; 24414229

$$$$