KEGG   COMPOUND: C08714
Entry
C08714                      Compound                               
Name
Thalicsessine;
21-(2-Hydroxyethyl)-6,21-secohetisan-6,11,19-trione
Formula
C22H27NO4
Exact mass
369.194
Mol weight
369.4541
Structure
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived by amination reactions
   Terpenoid alkaloids
    C08714  Thalicsessine
Other DBs
CAS: 113807-86-6
PubChem: 10907
ChEBI: 9511
KNApSAcK: C00001670
3DMET: B02347
NIKKAJI: J2.766.805D
LinkDB
KCF data

ATOM        27
            1   C1z C    27.0140  -17.0853
            2   C1y C    28.1721  -16.4244
            3   C1y C    27.0023  -15.7576
            4   C1y C    27.0081  -18.4189
            5   C1x C    25.8675  -16.4185
            6   C1z C    29.3186  -17.0970
            7   C5x C    28.1138  -15.0966
            8   C1y C    28.6401  -15.9330
            9   N1y N    25.4811  -17.8749
            10  C1z C    25.8675  -19.0857
            11  C5x C    28.1603  -19.0916
            12  C1x C    24.7095  -17.0853
            13  C1x C    29.3186  -18.4306
            14  C1x C    30.4768  -16.4476
            15  C1y C    29.3420  -14.4415
            16  O5x O    27.0198  -14.4297
            17  C1x C    29.9268  -15.5878
            18  C5x C    24.9211  -20.1034
            19  C1b C    24.1889  -17.2081
            20  C1x C    24.7095  -18.4189
            21  C1a C    26.4810  -20.6525
            22  O5x O    28.1429  -20.4135
            23  C2y C    30.4185  -15.1140
            24  C1b C    23.0424  -17.8749
            25  C2a C    31.4243  -14.1665
            26  O1a O    21.8901  -17.2081
            27  O5x O    24.2582  -21.3237
BOND        32
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 2
            16    8  17 1
            17    9  18 1
            18    9  19 1
            19   10  20 1
            20   10  21 1 #Up
            21   11  22 2
            22   14  23 1
            23   19  24 1
            24   23  25 2
            25   24  26 1
            26    6   8 1 #Down
            27   10  18 1 #Down
            28   11  13 1
            29   12  20 1
            30   15  17 1 #Down
            31   15  23 1
            32   18  27 2

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