KEGG   COMPOUND: C05447Help
Entry
C05447                      Compound                               

Name
3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA
Formula
C48H78N7O19P3S
Exact mass
1181.4286
Mol weight
1182.1547
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Primary bile acid biosynthesis
Metabolic pathways
Module
M00104  
Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
Enzyme
1.3.99.-        1.17.99.3       4.2.1.107
Other DBs
PubChem: 
ChEBI: 
LIPIDMAPS: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        78
            1   S2a S    17.4973  -20.5800
            2   C1b C    18.7097  -19.8800
            3   C1b C    19.9222  -20.5800
            4   N1b N    21.1346  -19.8800
            5   C5a C    22.3470  -20.5800
            6   C1b C    23.5595  -19.8800
            7   C1b C    24.7719  -20.5800
            8   N1b N    25.9844  -19.8800
            9   C5a C    27.1968  -20.5800
            10  C1c C    28.4092  -19.8800
            11  C1d C    29.6217  -20.5800
            12  C1b C    30.8341  -19.8800
            13  O2b O    32.0465  -20.5800
            14  O5a O    22.3470  -21.9799
            15  O5a O    27.1968  -21.9796
            16  O1a O    28.4092  -18.4800
            17  C1a C    29.6217  -19.1800
            18  C1a C    29.6217  -21.9800
            19  P1b P    33.4465  -20.5800
            20  O1c O    34.8465  -20.5800
            21  O1c O    33.4465  -21.9800
            22  C1y C    26.9500  -15.6100
            23  C1y C    28.3500  -15.6100
            24  C1y C    28.7826  -14.2785
            25  O2x O    27.6500  -13.4556
            26  C1y C    26.5174  -14.2785
            27  C1b C    30.1022  -13.8497
            28  O1a O    26.1271  -16.7426
            29  O2b O    29.1729  -16.7426
            30  P1b P    30.5729  -16.7426
            31  O1c O    30.5729  -15.3426
            32  O1c O    31.9729  -16.7426
            33  O1c O    30.5729  -18.1426
            34  C8y C    22.4000  -12.4600
            35  C8y C    22.4000  -13.8600
            36  N4y N    24.8249  -13.8600
            37  C8x C    24.8249  -12.4600
            38  N5x N    23.6124  -11.7600
            39  C8y C    21.1876  -11.7600
            40  N5x N    19.9751  -12.4600
            41  C8x C    19.9751  -13.8600
            42  N5x N    21.1876  -14.5600
            43  N1a N    21.1876  -10.3602
            44  O2b O    32.0845  -14.2820
            45  P1b P    33.4845  -14.2820
            46  O1c O    33.4845  -12.8820
            47  O1c O    34.8845  -14.2820
            48  O2c O    33.4845  -17.5020
            49  C5a C    16.2876  -19.8800
            50  C2c C    15.0751  -20.5800
            51  C2b C    13.8627  -19.8800
            52  C1b C    12.6503  -20.5800
            53  C1b C    11.4378  -19.8800
            54  C1c C    10.2254  -20.5800
            55  O5a O    16.2882  -18.4802
            56  C1a C    15.0751  -21.9798
            57  C1a C     9.0089  -19.8777
            58  C1y C    10.2254  -21.9800
            59  C1z C     9.0089  -22.6823
            60  C1y C     9.0089  -24.0823
            61  C1x C    11.4378  -24.0800
            62  C1x C    11.4378  -22.6800
            63  C1x C     7.7965  -21.9823
            64  C1x C     6.5840  -22.6823
            65  C1y C     6.5840  -24.0823
            66  C1y C     7.7965  -24.7823
            67  C1z C     5.3716  -24.7823
            68  C1y C     5.3716  -26.1823
            69  C1x C     6.5841  -26.8823
            70  C1y C     7.7965  -26.1823
            71  C1x C     4.1592  -24.0823
            72  C1x C     2.9467  -24.7823
            73  C1y C     2.9467  -26.1823
            74  C1x C     4.1592  -26.8823
            75  O1a O     1.7303  -26.8847
            76  C1a C     5.3716  -23.3823
            77  C1a C     9.0089  -21.2823
            78  O1a O     8.9879  -26.8704
BOND        84
            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    1  49 1
            52   49  50 1
            53   50  51 2
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   49  55 2
            58   50  56 1
            59   54  57 1 #Down
            60   54  58 1
            61   58  59 1
            62   59  60 1
            63   60  61 1
            64   61  62 1
            65   58  62 1
            66   59  63 1
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   60  66 1
            71   65  67 1
            72   67  68 1
            73   68  69 1
            74   69  70 1
            75   66  70 1
            76   67  71 1
            77   71  72 1
            78   72  73 1
            79   73  74 1
            80   68  74 1
            81   73  75 1 #Down
            82   67  76 1 #Up
            83   59  77 1 #Up
            84   70  78 1 #Down

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