KEGG COMPOUND: C06173

COMPOUND: C06173

Entry

C06173                      Compound

Name

Thebaine

Formula

C19H21NO3

Exact mass

311.1521

Mol weight

311.3749

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]

3DMET:

B01980

NIKKAJI:

J5.266C

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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