KEGG   COMPOUND: C17346Help
Entry
C17346                      Compound                               

Name
(25S)-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
M00862  beta-Oxidation, peroxisome, tri/dihydroxycholestanoyl-CoA => choloyl/chenodeoxycholoyl-CoA
Enzyme
1.17.99.3       5.1.99.4
Other DBs
PubChem: 96023702
ChEBI: 81019
NIKKAJI: J2.806.274E
KCF data Show

ATOM        78
            1   C1y C     9.8000  -21.9100
            2   C1y C     8.6800  -22.5400
            3   C1z C     9.8000  -20.5800
            4   C1x C    12.0400  -21.9100
            5   C1y C     7.5600  -21.9100
            6   C1y C     8.6800  -23.9400
            7   C1y C    10.9200  -19.9500
            8   C1x C     8.6800  -19.9500
            9   C1a C     9.8000  -19.1100
            10  C1x C    12.0400  -20.5800
            11  C1z C     6.4400  -22.6100
            12  C1x C     7.5600  -20.6500
            13  C1x C     7.5600  -24.5700
            14  O1a O     9.8000  -24.5700
            15  C1c C    10.9900  -18.6900
            16  C1y C     6.4400  -23.9400
            17  C1x C     5.3200  -21.9800
            18  C1a C     6.4400  -21.1400
            19  C1b C    12.0400  -18.0600
            20  C1a C     9.5900  -17.5000
            21  C1x C     5.3900  -24.5700
            22  C1x C     4.2700  -22.6100
            23  C1b C    13.1600  -18.6900
            24  C1y C     4.2700  -23.9400
            25  C1b C    14.2800  -18.0600
            26  O1a O     3.2200  -24.6400
            27  C1c C    15.3300  -18.6900
            28  C1a C    15.3300  -20.0900
            29  C5a C    16.5900  -17.9900
            30  S2a S    17.7800  -18.6900
            31  C1b C    18.9700  -17.9900
            32  C1b C    20.2300  -18.6900
            33  N1b N    21.4200  -17.9900
            34  C5a C    22.6100  -18.6900
            35  C1b C    23.8700  -17.9900
            36  C1b C    25.0600  -18.6900
            37  N1b N    26.2500  -17.9900
            38  C5a C    27.5100  -18.6900
            39  C1c C    28.7000  -17.9900
            40  C1d C    29.8900  -18.6900
            41  C1b C    31.0800  -17.9900
            42  O2b O    32.3400  -18.6900
            43  O5a O    16.5900  -16.5900
            44  O5a O    22.6100  -20.0900
            45  O5a O    27.5100  -20.0900
            46  O1a O    28.7000  -16.5900
            47  C1a C    29.8900  -17.2900
            48  C1a C    29.8900  -20.0900
            49  P1b P    33.7400  -18.6900
            50  O1c O    35.1400  -18.6900
            51  O1c O    33.7400  -20.0900
            52  C1y C    27.2300  -13.7200
            53  C1y C    28.6300  -13.7200
            54  C1y C    29.0500  -12.3900
            55  O2x O    27.9300  -11.5500
            56  C1y C    26.8100  -12.3900
            57  C1b C    30.3800  -11.9700
            58  O1a O    26.3900  -14.8400
            59  O2b O    29.4700  -14.8400
            60  P1b P    30.8700  -14.8400
            61  O1c O    30.8700  -13.4400
            62  O1c O    32.2700  -14.8400
            63  O1c O    30.8700  -16.2400
            64  C8y C    22.6800  -10.5700
            65  C8y C    22.6800  -11.9700
            66  N4y N    25.1300  -11.9700
            67  C8x C    25.1300  -10.5700
            68  N5x N    23.8700   -9.8700
            69  C8y C    21.4900   -9.8700
            70  N5x N    20.2300  -10.5700
            71  C8x C    20.2300  -11.9700
            72  N5x N    21.4900  -12.6700
            73  N1a N    21.4900   -8.4700
            74  O2b O    32.3400  -12.3900
            75  P1b P    33.7400  -12.3900
            76  O1c O    33.7400  -10.9900
            77  O1c O    35.1400  -12.3900
            78  O2c O    33.7400  -15.6100
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    7  10 1
            28    8  12 1
            29   13  16 1
            30   22  24 1
            31   27  28 1 #Up
            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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