KEGG   COMPOUND: C20554
Entry
C20554                      Compound                               

Name
Paspalinine
Formula
C27H31NO4
Exact mass
433.2253
Mol weight
433.5393
Structure
Reaction
Pathway
map00403  Indole diterpene alkaloid biosynthesis
map01110  Biosynthesis of secondary metabolites
Enzyme
1.14.13.-       2.5.1.-
Brite
Natural toxins [BR:br08009]
 Fungal toxins
  Mycotoxins
   Indole diterpene alkaloids
    C20554  Paspalinine
Other DBs
CAS: 63722-91-8
PubChem: 172232293
KCF data

ATOM        32
            1   C8x C     5.3200  -23.1700
            2   C8x C     5.3200  -24.5700
            3   C8x C     6.4400  -25.2000
            4   C8y C     7.6300  -24.5700
            5   C8y C     7.6300  -23.1700
            6   C8x C     6.4400  -22.5400
            7   N4x N     8.9600  -24.9900
            8   C8y C     9.8000  -23.8700
            9   C8y C     8.9600  -22.7500
            10  C1z C    10.9900  -23.4500
            11  C1y C    10.9900  -22.1200
            12  C1x C     9.8000  -21.7000
            13  C1z C    12.2500  -24.0800
            14  C1z C    13.5100  -23.4500
            15  C1x C    13.5100  -22.1200
            16  C1x C    12.2500  -21.4200
            17  C1x C    12.2500  -25.4800
            18  C1x C    13.5100  -26.2500
            19  C1z C    14.6300  -25.4800
            20  C2y C    14.6300  -24.0800
            21  O2x O    15.8200  -26.2500
            22  C1y C    17.0100  -25.4800
            23  C5x C    17.0100  -24.0800
            24  C2x C    15.8200  -23.4500
            25  C1a C    11.0600  -24.8500
            26  C1a C    11.6900  -22.6800
            27  O5x O    18.2000  -23.3800
            28  O2x O    14.6300  -26.8100
            29  C1z C    17.0100  -26.8100
            30  C1a C    17.9900  -27.7900
            31  C1a C    18.3400  -26.4600
            32  O1a O    14.7224  -22.7500
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14    9  12 1
            15   10  13 1
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   11  16 1
            20   13  17 1
            21   17  18 1
            22   18  19 1
            23   19  20 1
            24   14  20 1
            25   19  21 1
            26   21  22 1
            27   22  23 1
            28   23  24 1
            29   20  24 2
            30   10  25 1 #Down
            31   13  26 1 #Up
            32   23  27 2
            33   19  28 1 #Up
            34   22  29 1 #Up
            35   28  29 1
            36   29  30 1
            37   29  31 1
            38   14  32 1 #Down

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