KEGG   COMPOUND: C16338Help
Entry
C16338                      Compound                               

Name
3-Oxo-OPC4-CoA
Formula
C35H54N7O19P3S
Exact mass
1001.2408
Mol weight
1001.825
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00592  alpha-Linolenic acid metabolism
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Module
M00113  Jasmonic acid biosynthesis
Enzyme
1.1.1.35        1.1.1.211       2.3.1.16
Other DBs
PubChem: 47205646
ChEBI: 80459
NIKKAJI: J2.802.275A
LinkDB All DBs
KCF data Show

ATOM        65
            1   C1y C    17.7800  -23.1000
            2   C1y C    17.8500  -21.7000
            3   C1x C    16.4500  -23.5200
            4   C1b C    19.0400  -24.6400
            5   C5x C    16.5200  -21.2800
            6   C1b C    18.6200  -20.3000
            7   C1x C    15.6800  -22.4000
            8   O5x O    16.1000  -19.9500
            9   C2b C    19.5300  -21.0000
            10  C2b C    20.7900  -21.0000
            11  C1b C    21.9100  -20.3000
            12  C1a C    22.9600  -21.0000
            13  C5a C    20.2300  -23.9400
            14  C1b C    21.4900  -24.6400
            15  O5a O    20.2300  -22.5400
            16  C5a C    22.7500  -23.9400
            17  S2a S    23.9400  -24.6400
            18  C1b C    25.1300  -23.9400
            19  C1b C    26.3900  -24.6400
            20  N1b N    27.5800  -23.9400
            21  C5a C    28.7700  -24.6400
            22  C1b C    30.0300  -23.9400
            23  C1b C    31.2200  -24.6400
            24  N1b N    32.4100  -23.9400
            25  C5a C    33.6700  -24.6400
            26  C1c C    34.8600  -23.9400
            27  C1d C    36.0500  -24.6400
            28  C1b C    37.2400  -23.9400
            29  O2b O    38.5000  -24.6400
            30  O5a O    22.7500  -22.5400
            31  O5a O    28.7700  -26.0400
            32  O5a O    33.6700  -26.0400
            33  O1a O    34.8600  -22.5400
            34  C1a C    36.0500  -23.2400
            35  C1a C    36.0500  -26.0400
            36  P1b P    39.9000  -24.6400
            37  O1c O    41.3000  -24.6400
            38  O1c O    39.9000  -26.0400
            39  C1y C    33.3900  -19.6700
            40  C1y C    34.7900  -19.6700
            41  C1y C    35.2100  -18.3400
            42  O2x O    34.0900  -17.5000
            43  C1y C    32.9700  -18.3400
            44  C1b C    36.5400  -17.9200
            45  O1a O    32.5500  -20.7900
            46  O2b O    35.6300  -20.7900
            47  P1b P    37.0300  -20.7900
            48  O1c O    37.0300  -19.3900
            49  O1c O    38.4300  -20.7900
            50  O1c O    37.0300  -22.1900
            51  C8y C    28.8400  -16.5200
            52  C8y C    28.8400  -17.9200
            53  N4y N    31.2900  -17.9200
            54  C8x C    31.2900  -16.5200
            55  N5x N    30.0300  -15.8200
            56  C8y C    27.6500  -15.8200
            57  N5x N    26.3900  -16.5200
            58  C8x C    26.3900  -17.9200
            59  N5x N    27.6500  -18.6200
            60  N1a N    27.6500  -14.4200
            61  O2b O    38.5000  -18.3400
            62  P1b P    39.9000  -18.3400
            63  O1c O    39.9000  -16.9400
            64  O1c O    41.3000  -18.3400
            65  O2c O    39.9000  -21.5600
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     5   8 2
            8     6   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 1
            12    5   7 1
            13    4  13 1
            14   13  14 1
            15   13  15 2
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   16  30 2
            31   21  31 2
            32   25  32 2
            33   26  33 1 #Down
            34   27  34 1
            35   27  35 1
            36   29  36 1
            37   36  37 2
            38   36  38 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   39  43 1
            44   41  44 1 #Down
            45   39  45 1 #Up
            46   40  46 1 #Up
            47   46  47 1
            48   47  48 1
            49   47  49 1
            50   47  50 2
            51   51  52 2
            52   52  53 1
            53   53  54 1
            54   54  55 2
            55   51  55 1
            56   51  56 1
            57   56  57 2
            58   57  58 1
            59   58  59 2
            60   52  59 1
            61   56  60 1
            62   43  53 1 #Down
            63   44  61 1
            64   61  62 1
            65   62  63 1
            66   62  64 2
            67   62  65 1
            68   36  65 1

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