KEGG   COMPOUND: C17345Help
Entry
C17345                      Compound                               

Name
(25R)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA
Formula
C48H80N7O19P3S
Exact mass
1183.4443
Mol weight
1184.1706
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00120  Primary bile acid biosynthesis
map01100  Metabolic pathways
Module
M00104  Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
Enzyme
5.1.99.4        6.2.1.7
Other DBs
PubChem: 96023701
ChEBI: 81018
NIKKAJI: J2.806.273G
LinkDB All DBs
KCF data Show

ATOM        78
            1   C1y C     9.8700  -21.2800
            2   C1y C     8.8200  -21.8400
            3   C1z C     9.8700  -19.8800
            4   C1x C    12.2500  -21.2800
            5   C1y C     7.6300  -21.2800
            6   C1y C     8.8200  -23.2400
            7   C1y C    11.1300  -19.2500
            8   C1x C     8.8200  -19.2500
            9   C1a C     9.8700  -18.3400
            10  C1x C    12.2500  -19.8800
            11  C1z C     6.4400  -21.9100
            12  C1x C     7.6300  -19.9500
            13  C1x C     7.6300  -23.9400
            14  O1a O     9.9400  -23.9400
            15  C1c C    11.1300  -17.9900
            16  C1y C     6.4400  -23.2400
            17  C1x C     5.3900  -21.3500
            18  C1a C     6.4400  -20.6500
            19  C1b C    12.2500  -17.3600
            20  C1a C     9.7300  -16.7300
            21  C1x C     5.4600  -23.9400
            22  C1x C     4.2000  -21.9100
            23  C1b C    13.3700  -17.9900
            24  C1y C     4.2000  -23.2400
            25  C1b C    14.5600  -17.3600
            26  O1a O     3.0800  -24.0100
            27  C1c C    15.7500  -17.9900
            28  C1a C    15.7500  -19.3200
            29  C5a C    17.0100  -17.2900
            30  S2a S    18.2000  -17.9900
            31  C1b C    19.3900  -17.2900
            32  C1b C    20.6500  -17.9900
            33  N1b N    21.8400  -17.2900
            34  C5a C    23.0300  -17.9900
            35  C1b C    24.2900  -17.2900
            36  C1b C    25.4800  -17.9900
            37  N1b N    26.6700  -17.2900
            38  C5a C    27.9300  -17.9900
            39  C1c C    29.1200  -17.2900
            40  C1d C    30.3100  -17.9900
            41  C1b C    31.5000  -17.2900
            42  O2b O    32.7600  -17.9900
            43  O5a O    17.0100  -15.8900
            44  O5a O    23.0300  -19.3900
            45  O5a O    27.9300  -19.3900
            46  O1a O    29.1200  -15.8900
            47  C1a C    30.3100  -16.5900
            48  C1a C    30.3100  -19.3900
            49  P1b P    34.1600  -17.9900
            50  O1c O    35.5600  -17.9900
            51  O1c O    34.1600  -19.3900
            52  C1y C    27.6500  -13.0200
            53  C1y C    29.0500  -13.0200
            54  C1y C    29.4700  -11.6900
            55  O2x O    28.3500  -10.8500
            56  C1y C    27.2300  -11.6900
            57  C1b C    30.8000  -11.2700
            58  O1a O    26.8100  -14.1400
            59  O2b O    29.8900  -14.1400
            60  P1b P    31.2900  -14.1400
            61  O1c O    31.2900  -12.7400
            62  O1c O    32.6900  -14.1400
            63  O1c O    31.2900  -15.5400
            64  C8y C    23.1000   -9.8700
            65  C8y C    23.1000  -11.2700
            66  N4y N    25.5500  -11.2700
            67  C8x C    25.5500   -9.8700
            68  N5x N    24.2900   -9.1700
            69  C8y C    21.9100   -9.1700
            70  N5x N    20.6500   -9.8700
            71  C8x C    20.6500  -11.2700
            72  N5x N    21.9100  -11.9700
            73  N1a N    21.9100   -7.7700
            74  O2b O    32.7600  -11.6900
            75  P1b P    34.1600  -11.6900
            76  O1c O    34.1600  -10.2900
            77  O1c O    35.5600  -11.6900
            78  O2c O    34.1600  -14.9100
BOND        84
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1 #Down
            28    7  10 1
            29    8  12 1
            30   13  16 1
            31   22  24 1
            32   27  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   29  43 2
            47   34  44 2
            48   38  45 2
            49   39  46 1 #Down
            50   40  47 1
            51   40  48 1
            52   42  49 1
            53   49  50 2
            54   49  51 1
            55   52  53 1
            56   53  54 1
            57   54  55 1
            58   55  56 1
            59   52  56 1
            60   54  57 1 #Down
            61   52  58 1 #Up
            62   53  59 1 #Up
            63   59  60 1
            64   60  61 1
            65   60  62 1
            66   60  63 2
            67   64  65 2
            68   65  66 1
            69   66  67 1
            70   67  68 2
            71   64  68 1
            72   64  69 1
            73   69  70 2
            74   70  71 1
            75   71  72 2
            76   65  72 1
            77   69  73 1
            78   56  66 1 #Down
            79   57  74 1
            80   74  75 1
            81   75  76 1
            82   75  77 2
            83   75  78 1
            84   49  78 1

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