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 search
Reaction
Pathway
map00984  Steroid degradation
map01100  Metabolic pathways
map01120  Microbial metabolism in diverse environments
Enzyme
Other DBs
PubChem: 254741304
PDB-CCD: UCA[PDBj]
LinkDB All DBs
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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