KEGG   COMPOUND: C09164
Entry
C09164                      Compound                               

Name
Ergocristine
Formula
C35H39N5O5
Exact mass
609.2951
Mol weight
609.7147
Structure
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived from tryptophan and anthranilic acid
   Indole alkaloids
    C09164  Ergocristine
Natural toxins [BR:br08009]
 Fungal toxins
  Mycotoxins
   Ergot alkaloids
    C09164  Ergocristine
Other DBs
CAS: 511-08-0
PubChem: 11356
ChEBI: 4821
ChEMBL: CHEMBL446315
KNApSAcK: C00001720
3DMET: B02732
NIKKAJI: J14.843A
KCF data

ATOM        45
            1   C8x C    34.0218  -19.0578
            2   C8x C    34.0335  -20.3720
            3   C8x C    32.8761  -18.3959
            4   C8x C    32.8936  -21.0455
            5   C8y C    31.7420  -19.0695
            6   C8x C    31.6779  -20.3837
            7   C1z C    29.4811  -15.1047
            8   N1y N    29.4752  -16.4258
            9   C1y C    30.6268  -14.4372
            10  O2x O    28.3235  -14.4372
            11  O1a O    29.4694  -13.7765
            12  C1y C    30.6151  -17.0853
            13  C5x C    27.1836  -16.4317
            14  N1y N    31.7669  -15.1106
            15  C1x C    30.6268  -13.1230
            16  C1z C    27.1836  -15.1047
            17  C5x C    31.7610  -16.4375
            18  C1b C    30.6093  -18.4064
            19  O5x O    26.2295  -17.3670
            20  C1x C    32.9195  -14.4489
            21  C1x C    32.9255  -13.1288
            22  N1b N    25.4942  -14.3611
            23  C1c C    27.1779  -13.2699
            24  O5x O    32.9195  -17.0970
            25  C5a C    23.9905  -15.0872
            26  C1y C    23.9905  -16.4200
            27  O5a O    22.8389  -14.4196
            28  C2x C    22.8330  -17.0678
            29  C1x C    25.1304  -17.0678
            30  C2y C    22.8330  -18.3947
            31  N1y N    25.1304  -18.3947
            32  C8y C    21.6873  -19.0566
            33  C1y C    23.9905  -19.0681
            34  C1a C    26.2892  -19.0681
            35  C8y C    21.6873  -20.3825
            36  C8x C    20.5414  -18.3890
            37  C1x C    23.9788  -20.3942
            38  C8y C    22.8272  -21.0499
            39  C8y C    20.5356  -21.0499
            40  C8x C    19.3957  -19.0566
            41  C8x C    22.8272  -22.3711
            42  N4x N    20.5356  -22.3711
            43  C8x C    19.3957  -20.3825
            44  C1a C    25.9779  -12.5747
            45  C1a C    28.3583  -12.5676
BOND        52
            1     5   6 2
            2     1   2 1
            3     7   8 1
            4     7   9 1
            5     7  10 1
            6     7  11 1 #Down
            7     8  12 1
            8     8  13 1
            9     9  14 1
            10    9  15 1
            11   10  16 1
            12   12  17 1
            13   12  18 1 #Down
            14   13  19 2
            15   14  20 1
            16   15  21 1
            17   16  22 1 #Down
            18   16  23 1 #Up
            19   17  24 2
            20   22  25 1
            21   26  25 1 #Up
            22   25  27 2
            23   26  28 1
            24   26  29 1
            25   28  30 2
            26   29  31 1
            27   30  32 1
            28   30  33 1
            29   31  34 1
            30   32  35 1
            31   32  36 2
            32   33  37 1
            33   35  38 1
            34   35  39 2
            35   36  40 1
            36   38  41 2
            37   39  42 1
            38   39  43 1
            39   13  16 1
            40   14  17 1
            41   20  21 1
            42   31  33 1
            43   37  38 1
            44   40  43 2
            45   41  42 1
            46   18   5 1
            47    1   3 2
            48   23  44 1
            49    2   4 2
            50   23  45 1
            51    3   5 1
            52    4   6 1

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