KEGG   COMPOUND: C10350
Entry
C10350                      Compound                               
Name
Monocrotaline
Formula
C16H23NO6
Exact mass
325.1525
Mol weight
325.36
Structure
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived from ornithine
   Pyrrolizidine alkaloids
    C10350  Monocrotaline
Other DBs
CAS: 315-22-0
PubChem: 12536
ChEBI: 6980
KNApSAcK: C00002101
NIKKAJI: J107.104A
LinkDB
KCF data

ATOM        23
            1   C1y C    28.7348  -19.0034
            2   C1y C    27.3998  -18.5779
            3   N1y N    28.7348  -20.3969
            4   C2y C    29.9942  -18.4905
            5   C1x C    26.5836  -19.7206
            6   O7x O    27.5163  -17.1496
            7   C1x C    27.4173  -20.8399
            8   C1x C    30.0524  -20.8282
            9   C2x C    30.8744  -19.7030
            10  C1x C    29.6327  -17.1437
            11  C7x C    26.5369  -16.1643
            12  O7x O    30.6238  -16.1643
            13  C1y C    26.8984  -14.8234
            14  O6a O    25.1377  -16.1585
            15  C7x C    30.2681  -14.8234
            16  C1z C    27.8895  -13.8323
            17  C1a C    25.6799  -14.1238
            18  C1z C    29.2829  -13.8323
            19  O6a O    31.4749  -14.1180
            20  C1a C    26.8926  -12.8412
            21  O1a O    27.8778  -12.4390
            22  C1a C    29.2770  -12.4390
            23  O1a O    30.4897  -13.1269
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    6  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 1 #Down
            17   15  18 1
            18   15  19 2
            19   16  20 1 #Down
            20   16  21 1 #Up
            21   18  22 1 #Down
            22   18  23 1 #Up
            23    5   7 1
            24    8   9 1
            25   16  18 1

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