Ketcher 03242315472D 1   1.00000     0.00000     0

 22 26  0     1  0            999 V2000
   18.9867  -15.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9826  -14.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7936  -16.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1674  -16.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7893  -15.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1631  -14.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7936  -14.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6128  -15.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7893  -17.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2226  -15.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1591  -17.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4280  -15.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1631  -13.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171  -14.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7936  -13.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4363  -16.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9699  -17.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3396  -17.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9867  -12.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3480  -12.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3478  -15.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5161  -17.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  1  5  1  1     0  0
  2  6  2  0     0  0
  2  7  1  0     0  0
  3  8  1  0     0  0
  3  9  2  0     0  0
  4 10  1  6     0  0
  4 11  1  0     0  0
  5 12  1  0     0  0
  6 13  1  0     0  0
  7 14  1  0     0  0
  7 15  2  0     0  0
  8 16  1  1     0  0
  9 17  1  0     0  0
 11 18  1  0     0  0
 13 19  2  0     0  0
 13 20  1  0     0  0
 16 21  1  0     0  0
 18 22  1  0     0  0
  6 10  1  0     0  0
  8 14  1  0     0  0
 11 17  2  0     0  0
 12 16  1  0     0  0
 15 19  1  0     0  0
M  END
> <ID>
CHEBI:7782

> <NAME>
oripavine

> <DEFINITION>
A morphinane alkaloid with formula C18H19NO3. It is the major metabolite of thebaine.

> <STAR>
3

> <SYNONYM>
oripavine; 6,7,8,14-tetradehydro-4,5alpha-epoxy-6-methoxy-17-methyl-morphinan-3-ol; 3-O-demethylthebaine; (5alpha)-6,7,8,14-tetradehydro-4,5-epoxy-6-methoxy-17-methylmorphinan-3-ol

> <IUPAC_NAME>
6-methoxy-17-methyl-5alpha-6,7,8,14-tetradehydro-4,5-epoxymorphinan-3-ol

> <FORMULA>
C18H19NO3

> <MASS>
297.354

> <MONOISOTOPIC_MASS>
297.13649

> <CHARGE>
0

> <SMILES>
COC1=CC=C2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3C)[C@H]1O5

> <INCHI>
InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1

> <INCHIKEY>
ZKLXUUYLEHCAMF-UUWFMWQGSA-N

> <CAS_REGISTRY_NUMBER>
467-04-9

> <KEGG_COMPOUND_ACCESSION>
C06175

> <KNAPSACK_ACCESSION>
C00028775

> <WIKIPEDIA_ACCESSION>
Oripavine

> <PUBMED_CITATION>
1177252; 16135; 17912784; 21186398; 21495679; 28095631; 37132502

$$$$