KEGG   COMPOUND: C05460Help
Entry
C05460                      Compound                               

Name
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-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
1.3.99.-        1.17.99.3       4.2.1.107
Other DBs
PubChem: 
ChEBI: 
LIPIDMAPS: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        79
            1   S2a S    17.8584  -17.3595
            2   C1b C    19.0042  -16.6980
            3   C1b C    20.1500  -17.3595
            4   N1b N    21.2958  -16.6980
            5   C5a C    22.4415  -17.3595
            6   C1b C    23.5874  -16.6980
            7   C1b C    24.7331  -17.3595
            8   N1b N    25.8790  -16.6980
            9   C5a C    27.0247  -17.3595
            10  C1c C    28.1705  -16.6980
            11  C1d C    29.3163  -17.3595
            12  C1b C    30.4621  -16.6980
            13  O2b O    31.6078  -17.3595
            14  O5a O    22.4415  -18.6825
            15  O5a O    27.0247  -18.6822
            16  O1a O    28.1705  -15.3749
            17  C1a C    29.3163  -16.0364
            18  C1a C    29.3163  -18.6826
            19  P1b P    32.9308  -17.3595
            20  O1c O    34.2538  -17.3595
            21  O1c O    32.9308  -18.6826
            22  C1y C    26.7914  -12.6627
            23  C1y C    28.1145  -12.6627
            24  C1y C    28.5233  -11.4043
            25  O2x O    27.4529  -10.6267
            26  C1y C    26.3827  -11.4043
            27  C1b C    29.7704  -10.9991
            28  O1a O    26.0138  -13.7330
            29  O2b O    28.8922  -13.7330
            30  P1b P    30.2153  -13.7330
            31  O1c O    30.2153  -12.4100
            32  O1c O    31.5383  -13.7330
            33  O1c O    30.2153  -15.0561
            34  C8y C    22.4916   -9.6858
            35  C8y C    22.4916  -11.0089
            36  N4y N    24.7832  -11.0089
            37  C8x C    24.7832   -9.6858
            38  N5x N    23.6374   -9.0243
            39  C8y C    21.3459   -9.0243
            40  N5x N    20.2000   -9.6858
            41  C8x C    20.2000  -11.0089
            42  N5x N    21.3459  -11.6704
            43  N1a N    21.3459   -7.7015
            44  O2b O    31.6437  -11.4077
            45  P1b P    32.9667  -11.4077
            46  O1c O    32.9667  -10.0847
            47  O1c O    34.2898  -11.4077
            48  O2c O    32.9667  -14.4508
            49  C5a C    16.7152  -16.6980
            50  C2c C    15.5693  -17.3595
            51  C2b C    14.4236  -16.6980
            52  C1b C    13.2777  -17.3595
            53  C1b C    12.1318  -16.6980
            54  C1c C    10.9861  -17.3595
            55  O5a O    16.7157  -15.3751
            56  C1a C    15.5693  -18.6824
            57  C1a C     9.8365  -16.6958
            58  C1y C    10.9861  -19.3786
            59  C1z C     9.8365  -20.0423
            60  C1y C     9.8365  -21.3652
            61  C1x C    12.1318  -21.3631
            62  C1x C    12.1318  -20.0401
            63  C1y C     8.6908  -19.3808
            64  C1x C     7.5449  -20.0423
            65  C1y C     7.5449  -21.3652
            66  C1y C     8.6908  -22.0268
            67  C1z C     6.3991  -22.0268
            68  C1y C     6.3991  -23.3498
            69  C1x C     7.5450  -24.0114
            70  C1y C     8.6908  -23.3498
            71  C1x C     5.2533  -21.3652
            72  C1x C     4.1075  -22.0268
            73  C1y C     4.1075  -23.3498
            74  C1x C     5.2533  -24.0114
            75  O1a O     2.9580  -24.0137
            76  C1a C     6.3991  -20.7038
            77  C1a C     9.8365  -18.7192
            78  O1a O     9.8167  -24.0002
            79  O1a O     8.6906  -17.9554
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 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
            85   63  79 1 #Down

» Japanese version

DBGET integrated database retrieval system