KEGG   COMPOUND: C07543Help
Entry
C07543                      Compound                               

Name
Ergonovine;
Ergometrine
Formula
C19H23N3O2
Exact mass
325.179
Mol weight
325.4048
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
Comment
Source: Claviceps purpurea [TAX:5111]
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived from tryptophan and anthranilic acid
   Indole alkaloids
    C07543  Ergonovine
Natural toxins [BR:br08009]
 Fungal toxins
  Mycotoxins
   Ergot alkaloids
    C07543  Ergonovine
BRITE hierarchy
Other DBs
CAS: 
60-79-7
PubChem: 
ChEBI: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        24
            1   C8x C     5.4305  -10.1233
            2   C8x C     5.4305  -11.4895
            3   C8x C     6.6165   -9.4403
            4   C8y C     7.7956  -10.1233
            5   C1x C    10.1559  -11.4996
            6   C2y C     8.9817   -9.4453
            7   C1y C    10.1561  -10.1362
            8   N1y N    11.3416   -9.4645
            9   C1y C    10.1785   -7.4112
            10  C2x C     8.9928   -8.0826
            11  C8y C     7.7898  -11.4895
            12  C8y C     6.6132  -12.1667
            13  N4x N     6.6116  -13.5243
            14  C8x C     8.9630  -13.5272
            15  C8y C     8.9646  -12.1697
            16  C5a C    10.1896   -6.0450
            17  N1b N    11.3783   -5.3717
            18  O5a O     9.0122   -5.3522
            19  C1c C    12.5557   -6.0644
            20  C1b C    13.7445   -5.3911
            21  C1a C    12.5191  -10.1574
            22  C1a C    12.5446   -7.4306
            23  C1x C    11.3559   -8.1039
            24  O1a O    14.9323   -6.0902
BOND        27
            1    16  17 1
            2     4   3 2
            3    16  18 2
            4     3   1 1
            5    17  19 1
            6    19  20 1
            7     6   7 1
            8     8  21 1
            9     7   8 1
            10   19  22 1 #Down
            11    8  23 1
            12   23   9 1
            13    9  10 1
            14   10   6 2
            15    4  11 1
            16   15   5 1
            17    5   7 1
            18    6   4 1
            19   11  12 2
            20   12  13 1
            21   14  15 2
            22   15  11 1
            23   13  14 1
            24    1   2 2
            25    9  16 1 #Up
            26    2  12 1
            27   20  24 1

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