KEGG   COMPOUND: C20838Help
Entry
C20838                      Compound                               

Name
3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA;
HIP-CoA
Formula
C34H52N7O19P3S
Exact mass
987.2252
Mol weight
987.7985
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Steroid degradation
Metabolic pathways
Microbial metabolism in diverse environments
Enzyme
Other DBs
PubChem: 
PDB-CCD: 
KCF data Show

ATOM        64
            1   S2a S    12.3900  -20.5800
            2   C1b C    13.5800  -19.8800
            3   C1b C    14.8400  -20.5800
            4   N1b N    16.0300  -19.8800
            5   C5a C    17.2200  -20.5800
            6   C1b C    18.4800  -19.8800
            7   C1b C    19.6700  -20.5800
            8   N1b N    20.8600  -19.8800
            9   C5a C    22.1200  -20.5800
            10  C1c C    23.3100  -19.8800
            11  C1d C    24.5000  -20.5800
            12  C1b C    25.6900  -19.8800
            13  O2b O    26.9500  -20.5800
            14  O5a O    17.2200  -21.9800
            15  O5a O    22.1200  -21.9800
            16  O1a O    23.3100  -18.4800
            17  C1a C    24.5000  -19.1800
            18  C1a C    24.5000  -21.9800
            19  P1b P    28.3500  -20.5800
            20  O1c O    29.7500  -20.5800
            21  O1c O    28.3500  -21.9800
            22  C1y C    21.8400  -15.6100
            23  C1y C    23.2400  -15.6100
            24  C1y C    23.6600  -14.2800
            25  O2x O    22.5400  -13.4400
            26  C1y C    21.4200  -14.2800
            27  C1b C    24.9900  -13.8600
            28  O1a O    21.0000  -16.7300
            29  O2b O    24.0800  -16.7300
            30  P1b P    25.4800  -16.7300
            31  O1c O    25.4800  -15.3300
            32  O1c O    26.8800  -16.7300
            33  O1c O    25.4800  -18.1300
            34  C8y C    17.2900  -12.4600
            35  C8y C    17.2900  -13.8600
            36  N4y N    19.7400  -13.8600
            37  C8x C    19.7400  -12.4600
            38  N5x N    18.4800  -11.7600
            39  C8y C    16.1000  -11.7600
            40  N5x N    14.8400  -12.4600
            41  C8x C    14.8400  -13.8600
            42  N5x N    16.1000  -14.5600
            43  N1a N    16.1000  -10.3600
            44  O2b O    26.9500  -14.2800
            45  P1b P    28.3500  -14.2800
            46  O1c O    28.3500  -12.8800
            47  O1c O    29.7500  -14.2800
            48  O2c O    28.3500  -17.5000
            49  C1y C    11.1300  -15.6800
            50  C1z C    11.1300  -14.2800
            51  C1y C     9.9400  -16.3800
            52  C1x C     9.9400  -13.5800
            53  C1a C    11.1300  -12.8800
            54  C5x C     8.6800  -15.6800
            55  C1b C     9.9400  -17.7800
            56  C1x C     8.6800  -14.2800
            57  O5x O     7.5600  -16.4500
            58  C1x C    12.4600  -16.1000
            59  C1x C    13.2300  -14.9800
            60  C5x C    12.4600  -13.8600
            61  O5x O    12.8800  -12.4600
            62  C1b C    11.1300  -18.4800
            63  C5a C    11.1300  -19.8800
            64  O5a O     9.9400  -20.5800
BOND        68
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    5  14 2
            14    9  15 2
            15   10  16 1 #Down
            16   11  17 1
            17   11  18 1
            18   13  19 1
            19   19  20 2
            20   19  21 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   22  26 1
            26   24  27 1 #Down
            27   22  28 1 #Up
            28   23  29 1 #Up
            29   29  30 1
            30   30  31 1
            31   30  32 1
            32   30  33 2
            33   34  35 2
            34   35  36 1
            35   36  37 1
            36   37  38 2
            37   34  38 1
            38   34  39 1
            39   39  40 2
            40   40  41 1
            41   41  42 2
            42   35  42 1
            43   39  43 1
            44   26  36 1 #Down
            45   27  44 1
            46   44  45 1
            47   45  46 1
            48   45  47 2
            49   45  48 1
            50   19  48 1
            51   49  50 1
            52   49  51 1
            53   50  52 1
            54   50  53 1 #Up
            55   51  54 1
            56   51  55 1
            57   52  56 1
            58   54  57 2
            59   54  56 1
            60   49  58 1
            61   58  59 1
            62   59  60 1
            63   50  60 1
            64   60  61 2
            65   55  62 1
            66   62  63 1
            67   63  64 2
            68   63   1 1

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