KEGG   COMPOUND: C17343Help
Entry
C17343                      Compound                               

Name
(25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA
Formula
C48H80N7O20P3S
Exact mass
1199.4392
Mol weight
1200.17
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00120  Primary bile acid biosynthesis
map01100  Metabolic pathways
Module
M00104  Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
M00862  beta-Oxidation, peroxisome, tri/dihydroxycholestanoyl-CoA => choloyl/chenodeoxycholoyl-CoA
Enzyme
1.17.99.3       5.1.99.4
Other DBs
PubChem: 96023700
ChEBI: 81017
NIKKAJI: J2.806.271K
KCF data Show

ATOM        79
            1   C1y C     9.8000  -21.9100
            2   C1y C     8.7500  -22.5400
            3   C1z C     9.8700  -20.5800
            4   C1x C    12.0400  -21.9100
            5   C1y C     7.6300  -21.9100
            6   C1y C     8.7500  -23.8700
            7   C1y C    10.9200  -19.9500
            8   C1y C     8.7500  -19.9500
            9   C1a C     9.3800  -19.1800
            10  C1x C    12.0400  -20.5800
            11  C1z C     6.5100  -22.6100
            12  C1x C     7.6300  -20.6500
            13  C1x C     7.6300  -24.5000
            14  O1a O     9.8700  -24.5000
            15  C1c C    10.9900  -18.6900
            16  C1y C     6.5100  -23.8700
            17  C1x C     5.3900  -21.9800
            18  C1a C     6.5100  -21.2800
            19  C1b C    12.0400  -18.0600
            20  C1a C    10.0100  -17.6400
            21  C1x C     5.4600  -24.5000
            22  C1x C     4.2700  -22.6100
            23  C1b C    13.1600  -18.6900
            24  C1y C     4.2700  -23.8700
            25  C1b C    14.2800  -18.0600
            26  O1a O     3.2200  -24.5700
            27  C1c C    15.4000  -18.6900
            28  O1a O     8.6800  -18.2000
            29  C1a C    15.4000  -20.0900
            30  C5a C    16.6600  -17.9900
            31  S2a S    17.8500  -18.6900
            32  C1b C    19.0400  -17.9900
            33  C1b C    20.3000  -18.6900
            34  N1b N    21.4900  -17.9900
            35  C5a C    22.6800  -18.6900
            36  C1b C    23.9400  -17.9900
            37  C1b C    25.1300  -18.6900
            38  N1b N    26.3200  -17.9900
            39  C5a C    27.5800  -18.6900
            40  C1c C    28.7700  -17.9900
            41  C1d C    29.9600  -18.6900
            42  C1b C    31.1500  -17.9900
            43  O2b O    32.4100  -18.6900
            44  O5a O    16.6600  -16.5900
            45  O5a O    22.6800  -20.0900
            46  O5a O    27.5800  -20.0900
            47  O1a O    28.7700  -16.5900
            48  C1a C    29.9600  -17.2900
            49  C1a C    29.9600  -20.0900
            50  P1b P    33.8100  -18.6900
            51  O1c O    35.2100  -18.6900
            52  O1c O    33.8100  -20.0900
            53  C1y C    27.3000  -13.7200
            54  C1y C    28.7000  -13.7200
            55  C1y C    29.1200  -12.3900
            56  O2x O    28.0000  -11.5500
            57  C1y C    26.8800  -12.3900
            58  C1b C    30.4500  -11.9700
            59  O1a O    26.4600  -14.8400
            60  O2b O    29.5400  -14.8400
            61  P1b P    30.9400  -14.8400
            62  O1c O    30.9400  -13.4400
            63  O1c O    32.3400  -14.8400
            64  O1c O    30.9400  -16.2400
            65  C8y C    22.7500  -10.5700
            66  C8y C    22.7500  -11.9700
            67  N4y N    25.2000  -11.9700
            68  C8x C    25.2000  -10.5700
            69  N5x N    23.9400   -9.8700
            70  C8y C    21.5600   -9.8700
            71  N5x N    20.3000  -10.5700
            72  C8x C    20.3000  -11.9700
            73  N5x N    21.5600  -12.6700
            74  N1a N    21.5600   -8.4700
            75  O2b O    32.4100  -12.3900
            76  P1b P    33.8100  -12.3900
            77  O1c O    33.8100  -10.9900
            78  O1c O    35.2100  -12.3900
            79  O2c O    33.8100  -15.6100
BOND        85
            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    7  10 1
            28    8  12 1
            29   13  16 1
            30   22  24 1
            31    8  28 1 #Down
            32   27  29 1 #Up
            33   27  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   42  43 1
            47   30  44 2
            48   35  45 2
            49   39  46 2
            50   40  47 1 #Down
            51   41  48 1
            52   41  49 1
            53   43  50 1
            54   50  51 2
            55   50  52 1
            56   53  54 1
            57   54  55 1
            58   55  56 1
            59   56  57 1
            60   53  57 1
            61   55  58 1 #Down
            62   53  59 1 #Up
            63   54  60 1 #Up
            64   60  61 1
            65   61  62 1
            66   61  63 1
            67   61  64 2
            68   65  66 2
            69   66  67 1
            70   67  68 1
            71   68  69 2
            72   65  69 1
            73   65  70 1
            74   70  71 2
            75   71  72 1
            76   72  73 2
            77   66  73 1
            78   70  74 1
            79   57  67 1 #Down
            80   58  75 1
            81   75  76 1
            82   76  77 1
            83   76  78 2
            84   76  79 1
            85   50  79 1

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