KEGG   COMPOUND: C06173
Entry
C06173                      Compound                               
Name
Thebaine
Formula
C19H21NO3
Exact mass
311.1521
Mol weight
311.37
Structure
Reaction
R04769 R05126 R05127
Pathway
map00950  Isoquinoline alkaloid biosynthesis
map01063  Biosynthesis of alkaloids derived from shikimate pathway
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map07039  Opioid analgesics
Module
M00944  Morphine biosynthesis, (S)-reticuline => morphine
Enzyme
1.14.11.31      1.14.11.32      4.2.99.24
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived from tyrosine
   Isoquinoline alkaloids
    C06173  Thebaine
Narcotics and psychotropics in Japan [br08308.html]
 Narcotics by Control Act Article 2 Table 1 (74 substances)
  C06173
Other DBs
CAS: 115-37-7
PubChem: 8424
ChEBI: 9519
KNApSAcK: C00001924
PDB-CCD: D4R[PDBj]
NIKKAJI: J5.266C
LinkDB
KCF data

ATOM        23
            1   C1z C    28.2836  -17.6426
            2   C8y C    28.2780  -16.3243
            3   C2y C    29.4201  -18.3073
            4   C1y C    27.0658  -18.2903
            5   C1x C    29.4257  -16.9663
            6   C8y C    27.1301  -15.6652
            7   C8y C    29.4257  -15.6652
            8   C1y C    30.5680  -17.6539
            9   C2x C    29.4143  -19.6256
            10  O2x O    25.8345  -16.9890
            11  C2y C    27.1245  -19.6086
            12  C1x C    31.7043  -16.9190
            13  C8y C    27.1301  -14.3355
            14  C1x C    30.5736  -16.3299
            15  C8x C    29.4257  -14.3355
            16  N1y N    31.7157  -18.3187
            17  C2x C    28.2608  -20.2791
            18  O2a O    25.9425  -20.2734
            19  C8x C    28.2836  -13.6764
            20  O2a O    25.9879  -13.6764
            21  C1a C    32.9943  -17.9721
            22  C1a C    24.7720  -19.5859
            23  C1a C    24.8344  -14.3355
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1
            18   13  19 2
            19   13  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23    6  10 1
            24    8  14 1
            25   11  17 2
            26   12  16 1
            27   15  19 1

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