KEGG   COMPOUND: C16334Help
Entry
C16334                      Compound                               

Name
3-Oxo-OPC6-CoA
Formula
C37H58N7O19P3S
Exact mass
1029.2721
Mol weight
1029.8782
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: 47205642
ChEBI: 80455
NIKKAJI: J2.802.271I
LinkDB All DBs
KCF data Show

ATOM        67
            1   C1b C    23.0300  -24.6400
            2   C1y C    16.9400  -23.1000
            3   C1y C    17.0100  -21.7000
            4   C1x C    15.6100  -23.5200
            5   C1b C    18.2000  -24.6400
            6   C5x C    15.6800  -21.2800
            7   C1b C    18.0600  -20.1600
            8   C1x C    14.8400  -22.4000
            9   C1b C    19.3900  -23.9400
            10  O5x O    15.2600  -19.9500
            11  C2b C    19.2500  -20.8600
            12  C1b C    20.5800  -24.6400
            13  C2b C    20.6500  -20.8600
            14  C5a C    21.8400  -23.9400
            15  C1b C    21.9100  -20.1600
            16  C1a C    23.1000  -20.8600
            17  O5a O    21.8400  -22.5400
            18  C5a C    24.2900  -23.9400
            19  S2a S    25.4800  -24.6400
            20  C1b C    26.6700  -23.9400
            21  C1b C    27.9300  -24.6400
            22  N1b N    29.1200  -23.9400
            23  C5a C    30.3100  -24.6400
            24  C1b C    31.5700  -23.9400
            25  C1b C    32.7600  -24.6400
            26  N1b N    33.9500  -23.9400
            27  C5a C    35.2100  -24.6400
            28  C1c C    36.4000  -23.9400
            29  C1d C    37.5900  -24.6400
            30  C1b C    38.7800  -23.9400
            31  O2b O    40.0400  -24.6400
            32  O5a O    24.2900  -22.5400
            33  O5a O    30.3100  -26.0400
            34  O5a O    35.2100  -26.0400
            35  O1a O    36.4000  -22.5400
            36  C1a C    37.5900  -23.2400
            37  C1a C    37.5900  -26.0400
            38  P1b P    41.4400  -24.6400
            39  O1c O    42.8400  -24.6400
            40  O1c O    41.4400  -26.0400
            41  C1y C    34.9300  -19.6700
            42  C1y C    36.3300  -19.6700
            43  C1y C    36.7500  -18.3400
            44  O2x O    35.6300  -17.5000
            45  C1y C    34.5100  -18.3400
            46  C1b C    38.0800  -17.9200
            47  O1a O    34.0900  -20.7900
            48  O2b O    37.1700  -20.7900
            49  P1b P    38.5700  -20.7900
            50  O1c O    38.5700  -19.3900
            51  O1c O    39.9700  -20.7900
            52  O1c O    38.5700  -22.1900
            53  C8y C    30.3800  -16.5200
            54  C8y C    30.3800  -17.9200
            55  N4y N    32.8300  -17.9200
            56  C8x C    32.8300  -16.5200
            57  N5x N    31.5700  -15.8200
            58  C8y C    29.1900  -15.8200
            59  N5x N    27.9300  -16.5200
            60  C8x C    27.9300  -17.9200
            61  N5x N    29.1900  -18.6200
            62  N1a N    29.1900  -14.4200
            63  O2b O    40.0400  -18.3400
            64  P1b P    41.4400  -18.3400
            65  O1c O    41.4400  -16.9400
            66  O1c O    42.8400  -18.3400
            67  O2c O    41.4400  -21.5600
BOND        70
            1     2   3 1
            2     2   4 1
            3     2   5 1 #Up
            4     3   6 1
            5     3   7 1 #Up
            6     4   8 1
            7     5   9 1
            8     6  10 2
            9     7  11 1
            10    9  12 1
            11   11  13 2
            12   12  14 1
            13   13  15 1
            14   14   1 1
            15   15  16 1
            16    6   8 1
            17   14  17 2
            18    1  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   29  30 1
            31   30  31 1
            32   18  32 2
            33   23  33 2
            34   27  34 2
            35   28  35 1 #Down
            36   29  36 1
            37   29  37 1
            38   31  38 1
            39   38  39 2
            40   38  40 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   41  45 1
            46   43  46 1 #Down
            47   41  47 1 #Up
            48   42  48 1 #Up
            49   48  49 1
            50   49  50 1
            51   49  51 1
            52   49  52 2
            53   53  54 2
            54   54  55 1
            55   55  56 1
            56   56  57 2
            57   53  57 1
            58   53  58 1
            59   58  59 2
            60   59  60 1
            61   60  61 2
            62   54  61 1
            63   58  62 1
            64   45  55 1 #Down
            65   46  63 1
            66   63  64 1
            67   64  65 1
            68   64  66 2
            69   64  67 1
            70   38  67 1

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