Marvin  02140917342D          

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   -0.0002   -1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4220    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7148   -2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  3 16  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  3  1  0  0  0  0
  4 10  1  0  0  0  0
  6  1  2  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  7 11  1  6  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 17  2  0  0  0  0
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 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
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  9 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 15 19  2  0  0  0  0
  4 23  1  1  0  0  0
M  END
> <ID>
CHEBI:18399

> <NAME>
codeinone

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2248; CHEBI:23349; CHEBI:14007

> <SYNONYM>
Codeinone; (5alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-one

> <IUPAC_NAME>
3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6-one

> <FORMULA>
C18H19NO3

> <MASS>
297.34840

> <MONOISOTOPIC_MASS>
297.13649

> <CHARGE>
0

> <SMILES>
[H][C@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45

> <INCHI>
InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1

> <INCHIKEY>
XYYVYLMBEZUESM-CMKMFDCUSA-N

> <CAS_REGISTRY_NUMBER>
467-13-0

> <KEGG_COMPOUND_ACCESSION>
C06171

> <KNAPSACK_ACCESSION>
C00027603

> <PUBMED_CITATION>
12606908; 1723940; 29779229; 34547292; 3707597

$$$$