KEGG   COMPOUND: C01794Help
Entry
C01794                      Compound                               

Name
Choloyl-CoA;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoyl-CoA;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-one-CoA
Formula
C45H74N7O20P3S
Exact mass
1157.3922
Mol weight
1158.0902
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Primary bile acid biosynthesis
Metabolic pathways
Module
M00104  
Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
M00106  
Conjugated bile acid biosynthesis, cholate => taurocholate/glycocholate
Enzyme
2.3.1.65        2.3.1.176       3.1.2.27        6.2.1.7
Other DBs
PubChem: 
ChEBI: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        76
            1   C1x C     5.2786  -21.8511
            2   C1y C     5.2786  -23.1752
            3   C1x C     6.4252  -23.8372
            4   C1y C     7.5720  -23.1752
            5   C1z C     7.5720  -21.8511
            6   C1x C     6.4252  -21.1890
            7   C1x C     8.7187  -23.8372
            8   C1y C     9.8654  -23.1752
            9   C1y C     9.8654  -21.8511
            10  C1y C     8.7187  -21.1890
            11  C1y C    11.0122  -21.1890
            12  C1z C    11.0122  -19.8649
            13  C1y C     9.8654  -19.2028
            14  C1x C     8.7187  -19.8649
            15  C1x C    13.3055  -21.1890
            16  C1x C    13.3055  -19.8649
            17  C1y C    12.1589  -19.2028
            18  O1a O     4.1319  -23.8372
            19  O1a O    10.9981  -23.8292
            20  O1a O     9.8654  -17.8788
            21  C1a C     7.5720  -20.5269
            22  C1a C    11.0122  -18.5408
            23  C1b C    14.4361  -17.4815
            24  C5a C    15.5829  -16.8194
            25  S2a S    16.7296  -17.4815
            26  C1b C    17.8763  -16.8194
            27  C1b C    19.0231  -17.4815
            28  N1b N    20.1697  -16.8194
            29  C5a C    21.3164  -17.4815
            30  C1b C    22.4632  -16.8194
            31  C1b C    23.6099  -17.4815
            32  N1b N    24.7567  -16.8194
            33  C5a C    25.9033  -17.4815
            34  C1c C    27.0500  -16.8194
            35  C1d C    28.1968  -17.4815
            36  C1b C    29.3435  -16.8194
            37  O2b O    30.4902  -17.4815
            38  O5a O    15.5829  -15.4955
            39  O5a O    21.3164  -18.8055
            40  O5a O    25.9033  -18.8052
            41  O1a O    27.0500  -15.4953
            42  C1a C    28.1968  -16.1574
            43  C1a C    28.1968  -18.8056
            44  P1b P    31.8143  -17.4815
            45  O1c O    33.1384  -17.4815
            46  O1c O    31.8143  -18.8056
            47  C1y C    25.6699  -12.7809
            48  C1y C    26.9940  -12.7809
            49  C1y C    27.4032  -11.5215
            50  O2x O    26.3320  -10.7432
            51  C1y C    25.2608  -11.5215
            52  C1b C    28.6513  -11.1160
            53  O1a O    24.8916  -13.8521
            54  O2b O    27.7723  -13.8521
            55  P1b P    29.0965  -13.8521
            56  O1c O    29.0965  -12.5280
            57  O1c O    30.4206  -13.8521
            58  O1c O    29.0965  -15.1762
            59  C8y C    21.3666   -9.8016
            60  C8y C    21.3666  -11.1257
            61  N4y N    23.6600  -11.1257
            62  C8x C    23.6600   -9.8016
            63  N5x N    22.5132   -9.1396
            64  C8y C    20.2199   -9.1396
            65  N5x N    19.0731   -9.8016
            66  C8x C    19.0731  -11.1257
            67  N5x N    20.2199  -11.7878
            68  N1a N    20.2199   -7.8156
            69  O2b O    30.5261  -11.5249
            70  P1b P    31.8502  -11.5249
            71  O1c O    31.8502  -10.2007
            72  O1c O    33.1743  -11.5249
            73  O2c O    31.8502  -14.5703
            74  C1b C    13.2737  -16.8102
            75  C1c C    12.2048  -17.4676
            76  C1a C    11.0160  -16.8215
BOND        82
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1 #Down
            22    8  19 1 #Down
            23   13  20 1 #Down
            24    5  21 1 #Up
            25   12  22 1 #Up
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   24  38 2
            41   29  39 2
            42   33  40 2
            43   34  41 1 #Down
            44   35  42 1
            45   35  43 1
            46   37  44 1
            47   44  45 2
            48   44  46 1
            49   47  48 1
            50   48  49 1
            51   49  50 1
            52   50  51 1
            53   47  51 1
            54   49  52 1 #Down
            55   47  53 1 #Up
            56   48  54 1 #Up
            57   54  55 1
            58   55  56 1
            59   55  57 1
            60   55  58 2
            61   59  60 2
            62   60  61 1
            63   61  62 1
            64   62  63 2
            65   59  63 1
            66   59  64 1
            67   64  65 2
            68   65  66 1
            69   66  67 2
            70   60  67 1
            71   64  68 1
            72   51  61 1 #Down
            73   52  69 1
            74   69  70 1
            75   70  71 1
            76   70  72 2
            77   70  73 1
            78   44  73 1
            79   23  74 1
            80   74  75 1
            81   75  76 1 #Down
            82   17  75 1

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