KEGG   COMPOUND: C05467Help
Entry
C05467                      Compound                               

Name
3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA;
3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholestanoyl-CoA
Formula
C48H78N7O21P3S
Exact mass
1213.4184
Mol weight
1214.1535
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Primary bile acid biosynthesis
Metabolic pathways
Module
M00104  
Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
Enzyme
1.1.1.35        2.3.1.176
Other DBs
PubChem: 
ChEBI: 
LIPIDMAPS: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        80
            1   S2a S    17.8565  -17.3576
            2   C1b C    19.0021  -16.6962
            3   C1b C    20.1478  -17.3576
            4   N1b N    21.2935  -16.6962
            5   C5a C    22.4391  -17.3576
            6   C1b C    23.5849  -16.6962
            7   C1b C    24.7304  -17.3576
            8   N1b N    25.8762  -16.6962
            9   C5a C    27.0218  -17.3576
            10  C1c C    28.1675  -16.6962
            11  C1d C    29.3131  -17.3576
            12  C1b C    30.4588  -16.6962
            13  O2b O    31.6044  -17.3576
            14  O5a O    22.4391  -18.6805
            15  O5a O    27.0218  -18.6802
            16  O1a O    28.1675  -15.3732
            17  C1a C    29.3131  -16.0347
            18  C1a C    29.3131  -18.6806
            19  P1b P    32.9272  -17.3576
            20  O1c O    34.2501  -17.3576
            21  O1c O    32.9272  -18.6806
            22  C1y C    26.7885  -12.6613
            23  C1y C    28.1115  -12.6613
            24  C1y C    28.5202  -11.4031
            25  O2x O    27.4499  -10.6256
            26  C1y C    26.3799  -11.4031
            27  C1b C    29.7672  -10.9979
            28  O1a O    26.0110  -13.7315
            29  O2b O    28.8891  -13.7315
            30  P1b P    30.2120  -13.7315
            31  O1c O    30.2120  -12.4087
            32  O1c O    31.5349  -13.7315
            33  O1c O    30.2120  -15.0545
            34  C8y C    22.4892   -9.6848
            35  C8y C    22.4892  -11.0077
            36  N4y N    24.7805  -11.0077
            37  C8x C    24.7805   -9.6848
            38  N5x N    23.6348   -9.0233
            39  C8y C    21.3436   -9.0233
            40  N5x N    20.1978   -9.6848
            41  C8x C    20.1978  -11.0077
            42  N5x N    21.3436  -11.6691
            43  N1a N    21.3436   -7.7007
            44  O2b O    31.6403  -11.4065
            45  P1b P    32.9631  -11.4065
            46  O1c O    32.9631  -10.0836
            47  O1c O    34.2861  -11.4065
            48  O2c O    32.9631  -14.4492
            49  C5a C    16.7134  -16.6962
            50  C1c C    15.5676  -17.3576
            51  C5a C    14.4220  -16.6962
            52  C1b C    13.2763  -17.3576
            53  C1b C    12.1305  -16.6962
            54  C1c C    10.9849  -17.3576
            55  O5a O    16.7139  -15.3734
            56  C1a C    15.5676  -18.6804
            57  C1a C     9.8354  -16.6940
            58  C1y C    10.9849  -19.3765
            59  C1z C     9.8354  -20.0401
            60  C1y C     9.8354  -21.3629
            61  C1x C    12.1305  -21.3608
            62  C1x C    12.1305  -20.0379
            63  C1y C     8.6899  -19.3787
            64  C1x C     7.5441  -20.0401
            65  C1y C     7.5441  -21.3629
            66  C1y C     8.6899  -22.0244
            67  C1z C     6.3984  -22.0244
            68  C1y C     6.3984  -23.3473
            69  C1x C     7.5442  -24.0088
            70  C1y C     8.6899  -23.3473
            71  C1x C     5.2527  -21.3629
            72  C1x C     4.1071  -22.0244
            73  C1y C     4.1071  -23.3473
            74  C1x C     5.2527  -24.0088
            75  O1a O     2.9577  -24.0111
            76  C1a C     6.3984  -20.7016
            77  C1a C     9.8354  -18.7172
            78  O1a O     9.8156  -23.9976
            79  O1a O     8.6897  -17.9535
            80  O5a O    14.4220  -15.3300
BOND        86
            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 1
            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
            85   63  79 1 #Down
            86   51  80 2

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