KEGG   COMPOUND: C10827Help
Entry
C10827                      Compound                               

Name
Tomatine
Formula
C50H83NO21
Exact mass
1033.5458
Mol weight
1034.1881
Structure
Mol fileKCF fileDB search
Pathway
map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
Brite
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST01 Sterols
   ST0115 Solanidines and alkaloid derivatives
    C10827  Tomatine
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived by amination reactions
   Steroid alkaloids
    C10827  Tomatine
BRITE hierarchy
Other DBs
CAS: 17406-45-0
PubChem: 13010
ChEBI: 9630
ChEMBL: CHEMBL525778
LIPIDMAPS: LMST01150015
KNApSAcK: C00002268
3DMET: B04161
NIKKAJI: J9.099I
LinkDB All DBs
KCF data Show

ATOM        72
            1   C1y C    25.3604  -20.7875
            2   O2x O    24.1536  -20.1123
            3   C1y C    25.3252  -22.1694
            4   C1y C    22.9581  -20.8466
            5   C1y C    24.2102  -22.8906
            6   O1a O    26.6073  -22.8307
            7   C1y C    22.9880  -22.2244
            8   C1b C    21.7521  -20.1882
            9   O1a O    24.2279  -24.2786
            10  O2a O    21.8137  -22.9568
            11  O1a O    21.7073  -18.7833
            12  C1y C    20.5849  -22.2682
            13  C1y C    19.3998  -22.9758
            14  O2x O    20.5788  -20.8837
            15  C1y C    18.1884  -22.2875
            16  O2a O    19.4039  -24.3687
            17  C1y C    19.3978  -20.1922
            18  O2a O    16.9858  -22.9837
            19  C1y C    18.1958  -20.8839
            20  C1y C    19.4402  -25.7462
            21  C1b C    19.3677  -18.8254
            22  C1y C    15.7777  -22.2896
            23  O1a O    17.0539  -19.9975
            24  O2x O    18.2544  -26.4598
            25  C1y C    20.6494  -26.4209
            26  O2x O    15.7737  -20.9039
            27  C1y C    14.5873  -22.9892
            28  C1y C    18.2671  -27.8344
            29  C1y C    20.6633  -27.8013
            30  O1a O    21.8405  -25.7025
            31  C1x C    14.5639  -20.2106
            32  C1y C    13.3891  -22.3019
            33  O1a O    14.5892  -24.3797
            34  C1y C    19.4672  -28.4989
            35  C1b C    17.0641  -28.5360
            36  O1a O    21.8580  -28.4872
            37  C1y C    13.3642  -20.9139
            38  O1a O    12.1842  -23.0092
            39  O1a O    19.4918  -29.8867
            40  O1a O    15.8678  -27.8595
            41  O1a O    12.1694  -20.2336
            42  O1a O    20.4351  -17.8954
            43  O2a O    26.6921  -19.7883
            44  C1x C    37.1923  -12.0439
            45  C1z C    37.1923  -13.4151
            46  N1x N    38.3789  -14.1008
            47  C1x C    39.5656  -13.4151
            48  C1y C    39.5656  -12.0439
            49  C1x C    38.3789  -11.3582
            50  C1y C    34.8651  -14.7631
            51  C1y C    35.9673  -15.4427
            52  C1y C    34.8709  -13.4151
            53  C1x C    36.0022  -16.7207
            54  O2x O    37.1865  -14.7689
            55  C1a C    33.9091  -12.4661
            56  C1y C    33.6810  -16.7547
            57  C1z C    33.6810  -15.4188
            58  C1x C    32.5218  -14.7066
            59  C1y C    32.4984  -17.4123
            60  C1x C    31.3402  -15.3699
            61  C1y C    31.3285  -16.7256
            62  C1x C    32.4984  -18.7677
            63  C1z C    30.1671  -17.4006
            64  C1x C    31.3168  -19.4501
            65  C1y C    30.1612  -18.7633
            66  C1x C    28.9845  -16.7196
            67  C1a C    30.1554  -16.0449
            68  C1x C    28.9845  -19.4441
            69  C1x C    27.8089  -17.4006
            70  C1y C    27.8089  -18.7633
            71  C1a C    33.6861  -14.0404
            72  C1a C    40.7499  -11.3592
BOND        81
            1    28  35 1 #Up
            2    29  36 1 #Up
            3    31  37 1
            4    32  38 1 #Up
            5    34  39 1 #Down
            6    35  40 1
            7    37  41 1 #Down
            8     5   7 1
            9    17  19 1
            10   29  34 1
            11   32  37 1
            12    1   2 1
            13    1   3 1
            14    2   4 1
            15    3   5 1
            16    3   6 1 #Down
            17    4   7 1
            18   45  44 1 #Down
            19   45  46 1 #Up
            20   46  47 1
            21   47  48 1
            22   48  49 1
            23   49  44 1
            24    4   8 1 #Up
            25    5   9 1 #Up
            26    7  10 1 #Up
            27    8  11 1
            28    1  43 1 #Up
            29   21  42 1
            30   12  10 1 #Up
            31   12  13 1
            32   57  50 1
            33   50  51 1
            34   50  52 1
            35   56  53 1
            36   51  54 1
            37   52  45 1
            38   52  55 1 #Down
            39   51  53 1
            40   54  45 1
            41   12  14 1
            42   13  15 1
            43   13  16 1 #Down
            44   14  17 1
            45   15  18 1 #Up
            46   15  19 1
            47   20  16 1 #Up
            48   17  21 1 #Up
            49   22  18 1 #Up
            50   19  23 1 #Down
            51   20  24 1
            52   20  25 1
            53   22  26 1
            54   22  27 1
            55   24  28 1
            56   25  29 1
            57   25  30 1 #Down
            58   26  31 1
            59   27  32 1
            60   27  33 1 #Down
            61   59  61 1
            62   59  62 1
            63   61  63 1
            64   62  64 1
            65   63  65 1
            66   63  66 1
            67   63  67 1 #Up
            68   65  68 1
            69   66  69 1
            70   68  70 1
            71   60  61 1
            72   64  65 1
            73   69  70 1
            74   57  71 1 #Up
            75   70  43 1 #Up
            76   57  56 1
            77   57  58 1
            78   56  59 1
            79   58  60 1
            80   28  34 1
            81   48  72 1 #Down

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