KEGG   COMPOUND: C05122Help
Entry
C05122                      Compound                               
Name
Taurocholate;
Taurocholic acid;
Cholyltaurine
Formula
C26H45NO8S
Exact mass
531.2866
Mol weight
531.7024
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Primary bile acid biosynthesis
Secondary bile acid biosynthesis
Taurine and hypotaurine metabolism
Metabolic pathways
Bile secretion
Enzyme
2.3.1.65        3.5.1.24
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane and derivatives
    C05122  Taurocholate
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C05122  Taurocholic acid
  ST05 Steroid conjugates
   ST0504 Taurine conjugates
    C05122  Taurocholate
BRITE hierarchy
Other DBs
CAS: 
81-24-3
PubChem: 
ChEBI: 
LIPIDMAPS: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        36
            1   C1y C    24.6745  -22.2731
            2   C1y C    25.7965  -21.5751
            3   C1y C    23.4187  -21.5874
            4   C1y C    24.6108  -23.6441
            5   C1z C    25.8027  -20.1978
            6   C1x C    28.1806  -21.5880
            7   C1z C    22.2391  -22.2791
            8   C1x C    23.4759  -20.2163
            9   C1x C    23.4249  -24.3172
            10  O1a O    25.7780  -24.3172
            11  C1y C    26.9947  -19.5123
            12  C1y C    24.5984  -19.5183
            13  C1a C    25.8288  -18.7645
            14  C1x C    28.1806  -20.2101
            15  C1y C    22.2391  -23.6378
            16  C1x C    21.0594  -21.6058
            17  C1a C    22.2329  -20.9389
            18  C1c C    27.0010  -17.6120
            19  O1a O    24.4766  -18.2110
            20  C1x C    21.0594  -24.3234
            21  C1x C    19.8983  -22.2791
            22  C1b C    28.1620  -16.9387
            23  C1a C    25.7704  -16.6550
            24  C1y C    19.8983  -23.6378
            25  C1b C    29.3231  -17.6181
            26  O1a O    18.7311  -24.3049
            27  C5a C    30.4904  -16.9511
            28  N1b N    31.6515  -17.6243
            29  O5a O    30.4972  -15.6047
            30  C1b C    32.8524  -16.9400
            31  C1b C    34.0649  -17.6400
            32  O2a O    35.2773  -16.9400
            33  S4a S    36.6773  -16.9400
            34  O1d O    38.0773  -16.9400
            35  O1d O    36.6773  -15.5400
            36  O1d O    36.6773  -18.3400
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1
            33   28  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 2
            38   33  35 1
            39   33  36 2

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