KEGG   COMPOUND: C05449Help
Entry
C05449                      Compound                               

Name
3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA
Formula
C48H78N7O20P3S
Exact mass
1197.4235
Mol weight
1198.1541
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        79
            1   S2a S    17.8908  -17.6707
            2   C1b C    19.0432  -17.0054
            3   C1b C    20.1956  -17.6707
            4   N1b N    21.3480  -17.0054
            5   C5a C    22.5003  -17.6707
            6   C1b C    23.6528  -17.0054
            7   C1b C    24.8051  -17.6707
            8   N1b N    25.9576  -17.0054
            9   C5a C    27.1099  -17.6707
            10  C1c C    28.2623  -17.0054
            11  C1d C    29.4147  -17.6707
            12  C1b C    30.5671  -17.0054
            13  O2b O    31.7194  -17.6707
            14  O5a O    22.5003  -19.0013
            15  O5a O    27.1099  -19.0010
            16  O1a O    28.2623  -15.6747
            17  C1a C    29.4147  -16.3400
            18  C1a C    29.4147  -19.0014
            19  P1b P    33.0501  -17.6707
            20  O1c O    34.3807  -17.6707
            21  O1c O    33.0501  -19.0014
            22  C1y C    26.8753  -12.9468
            23  C1y C    28.2060  -12.9468
            24  C1y C    28.6172  -11.6812
            25  O2x O    27.5406  -10.8991
            26  C1y C    26.4642  -11.6812
            27  C1b C    29.8714  -11.2737
            28  O1a O    26.0932  -14.0233
            29  O2b O    28.9882  -14.0233
            30  P1b P    30.3189  -14.0233
            31  O1c O    30.3189  -12.6927
            32  O1c O    31.6495  -14.0233
            33  O1c O    30.3189  -15.3540
            34  C8y C    22.5507   -9.9528
            35  C8y C    22.5507  -11.2835
            36  N4y N    24.8555  -11.2835
            37  C8x C    24.8555   -9.9528
            38  N5x N    23.7031   -9.2875
            39  C8y C    21.3984   -9.2875
            40  N5x N    20.2459   -9.9528
            41  C8x C    20.2459  -11.2835
            42  N5x N    21.3984  -11.9488
            43  N1a N    21.3984   -7.9571
            44  O2b O    31.7555  -11.6846
            45  P1b P    33.0862  -11.6846
            46  O1c O    33.0862  -10.3540
            47  O1c O    34.4169  -11.6846
            48  O2c O    33.0862  -14.7452
            49  C5a C    16.7411  -17.0054
            50  C1c C    15.5886  -17.6707
            51  C5a C    14.4363  -17.0054
            52  C1b C    13.2838  -17.6707
            53  C1b C    12.1313  -17.0054
            54  C1c C    10.9790  -17.6707
            55  O5a O    16.7416  -15.6749
            56  C1a C    15.5886  -19.0012
            57  C1a C     9.8227  -17.0032
            58  C1y C    10.9790  -19.0014
            59  C1z C     9.8227  -19.6689
            60  C1y C     9.8227  -20.9995
            61  C1x C    12.1313  -20.9973
            62  C1x C    12.1313  -19.6667
            63  C1x C     8.6704  -19.0036
            64  C1x C     7.5179  -19.6689
            65  C1y C     7.5179  -20.9995
            66  C1y C     8.6704  -21.6649
            67  C1z C     6.3656  -21.6649
            68  C1y C     6.3656  -22.9955
            69  C1x C     7.5180  -23.6609
            70  C1y C     8.6704  -22.9955
            71  C1x C     5.2132  -20.9995
            72  C1x C     4.0608  -21.6649
            73  C1y C     4.0608  -22.9955
            74  C1x C     5.2132  -23.6609
            75  O1a O     2.9046  -23.6632
            76  C1a C     6.3656  -20.3342
            77  C1a C     9.8227  -18.3382
            78  O1a O     9.8028  -23.6496
            79  O5a O    14.4362  -15.6108
BOND        85
            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   51  79 2

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