KEGG   COMPOUND: C05122Help
Entry
C05122                      Compound                               

Name
Taurocholate;
Taurocholic acid;
Cholyltaurine
Formula
C26H45NO7S
Exact mass
515.2917
Mol weight
515.703
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map00430  Taurine and hypotaurine metabolism
map01100  Metabolic pathways
map04976  Bile secretion
map04979  Cholesterol metabolism
Module
M00106  Conjugated bile acid biosynthesis, cholate => taurocholate/glycocholate
Enzyme
2.3.1.65        3.5.1.24
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane 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: 7544
ChEBI: 28865
ChEMBL: CHEMBL2220197 CHEMBL224867
LIPIDMAPS: LMST05040001
PDB-CCD: TCH[PDBj]
3DMET: B04981
NIKKAJI: J8.603G
KCF data Show

ATOM        35
            1   C1y C    14.9886  -18.2170
            2   C1y C    16.0967  -17.5276
            3   C1y C    13.7484  -17.5398
            4   C1y C    14.9257  -19.5710
            5   C1z C    16.1028  -16.1674
            6   C1x C    18.4512  -17.5404
            7   C1z C    12.5834  -18.2229
            8   C1x C    13.8049  -16.1857
            9   C1x C    13.7545  -20.2357
            10  O1a O    16.0784  -20.2357
            11  C1y C    17.2800  -15.4904
            12  C1y C    14.9135  -15.4963
            13  C1a C    16.1286  -14.7519
            14  C1x C    18.4512  -16.1796
            15  C1y C    12.5834  -19.5648
            16  C1x C    11.4183  -17.5580
            17  C1a C    12.5773  -16.8993
            18  C1c C    17.2863  -13.6137
            19  O1a O    14.7932  -14.2052
            20  C1x C    11.4183  -20.2419
            21  C1x C    10.2716  -18.2229
            22  C1b C    18.4329  -12.9487
            23  C1a C    16.0709  -12.6685
            24  C1y C    10.2716  -19.5648
            25  C1b C    19.5796  -13.6197
            26  O1a O     9.1189  -20.2236
            27  C5a C    20.7324  -12.9610
            28  N1b N    21.8791  -13.6258
            29  O5a O    20.7391  -11.6312
            30  C1b C    23.0651  -12.9500
            31  C1b C    24.2626  -13.6413
            32  S4a S    25.6626  -13.6413
            33  O1d O    25.6626  -15.0413
            34  O1d O    25.6626  -12.2413
            35  O1d O    27.0626  -13.6413
BOND        38
            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 2
            37   32  34 2
            38   32  35 1

» Japanese version

KEGG   COMPOUND: C01921Help
Entry
C01921                      Compound                               

Name
Glycocholate;
Glycocholic acid;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine
Formula
C26H43NO6
Exact mass
465.309
Mol weight
465.6227
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map01100  Metabolic pathways
map04976  Bile secretion
map04979  Cholesterol metabolism
Module
M00106  Conjugated bile acid biosynthesis, cholate => taurocholate/glycocholate
Enzyme
2.3.1.65        3.5.1.24
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C01921  Glycocholate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C01921  3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine
  ST05 Steroid conjugates
   ST0503 Glycine conjugates
    C01921  Glycocholate
BRITE hierarchy
Other DBs
CAS: 475-31-0
PubChem: 5027
ChEBI: 17687 29746
ChEMBL: CHEMBL411070
LIPIDMAPS: LMST05030001
KNApSAcK: C00030410
PDB-CCD: GCH[PDBj]
3DMET: B04823
NIKKAJI: J12.411G
KCF data Show

ATOM        33
            1   C1y C    24.4292  -21.9965
            2   C1y C    25.5474  -21.3240
            3   C1y C    23.2730  -21.3366
            4   C1y C    24.4292  -23.3097
            5   C1z C    25.5412  -20.0233
            6   C1x C    27.8850  -21.3366
            7   C1z C    22.1481  -21.9965
            8   C1x C    23.2604  -20.0359
            9   C1x C    23.2855  -23.9758
            10  O1a O    25.6103  -23.9883
            11  C1y C    26.6849  -19.3509
            12  C1y C    24.4102  -19.3635
            13  C1a C    25.4911  -18.6699
            14  C1x C    27.8285  -20.0046
            15  C1y C    22.1544  -23.3223
            16  C1x C    20.9982  -21.3554
            17  C1a C    22.1292  -20.3312
            18  C1c C    26.6785  -17.5611
            19  O1a O    24.3676  -18.2389
            20  C1x C    21.0108  -23.9883
            21  C1x C    19.8609  -22.0152
            22  C1b C    27.8600  -16.8699
            23  C1a C    25.4910  -16.6067
            24  C1y C    19.8671  -23.3349
            25  O1a O    18.6858  -24.0197
            26  C1b C    29.0724  -17.5700
            27  C5a C    30.2849  -16.8700
            28  N1b N    31.4973  -17.5700
            29  O5a O    30.2849  -15.4702
            30  C1b C    32.7124  -16.8700
            31  C6a C    33.9249  -17.5700
            32  O6a O    35.1560  -16.8590
            33  O6a O    33.9250  -18.9698
BOND        36
            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   24  25 1 #Down
            25    8  12 1
            26    9  15 1
            27   11  14 1
            28   21  24 1
            29   22  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 2

» Japanese version

KEGG   COMPOUND: C05465Help
Entry
C05465                      Compound                               

Name
Taurochenodeoxycholate;
Taurochenodeoxycholic acid;
Chenodeoxycholoyltaurine
Formula
C26H45NO6S
Exact mass
499.2968
Mol weight
499.7036
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map04976  Bile secretion
map04979  Cholesterol metabolism
Enzyme
1.14.14.57      2.3.1.65        3.5.1.24        3.5.1.74
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C05465  Taurochenodeoxycholic acid
  ST05 Steroid conjugates
   ST0504 Taurine conjugates
    C05465  Taurochenodeoxycholate
BRITE hierarchy
Other DBs
CAS: 516-35-8
PubChem: 7825
ChEBI: 16525 9407
ChEMBL: CHEMBL185878
LIPIDMAPS: LMST05040005
PDB-CCD: TUD[PDBj]
3DMET: B05042
NIKKAJI: J13.987D
KCF data Show

ATOM        34
            1   C1y C    22.0424  -20.8441
            2   C1y C    20.8523  -21.5266
            3   C1z C    22.0541  -19.4787
            4   C1x C    24.4057  -20.8732
            5   C1y C    19.6735  -20.8324
            6   C1y C    20.8523  -22.8981
            7   C1y C    23.2503  -18.8077
            8   C1x C    20.8754  -18.7845
            9   C1a C    22.0424  -18.1017
            10  C1x C    24.4230  -19.5078
            11  C1z C    18.4715  -21.5152
            12  C1x C    19.6852  -19.4614
            13  C1x C    19.6618  -23.5807
            14  O1a O    22.0367  -23.5866
            15  C1c C    23.2677  -17.4308
            16  C1y C    18.4655  -22.8921
            17  C1x C    17.2928  -20.8266
            18  C1a C    18.4599  -20.1382
            19  C1b C    24.4638  -16.7597
            20  C1a C    22.0775  -16.7306
            21  C1x C    17.2928  -23.5750
            22  C1x C    16.0909  -21.5152
            23  C1b C    25.6483  -17.4540
            24  C1y C    16.0909  -22.8921
            25  C5a C    26.8388  -16.7888
            26  O1a O    15.1106  -23.8609
            27  N1b N    28.0233  -17.4890
            28  O5a O    26.7862  -15.4177
            29  C1b C    29.2135  -16.8297
            30  C1b C    30.3980  -17.5240
            31  S4a S    31.7751  -17.5240
            32  O1d O    33.1463  -17.5240
            33  O1d O    31.7633  -16.1528
            34  O1d O    31.7633  -18.9011
BOND        37
            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     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33   31  34 2
            34    7  10 1
            35    8  12 1
            36   13  16 1
            37   22  24 1

» Japanese version

KEGG   COMPOUND: C05466Help
Entry
C05466                      Compound                               

Name
Glycochenodeoxycholate;
Glycochenodeoxycholic acid;
Chenodeoxyglycocholate
Formula
C26H43NO5
Exact mass
449.3141
Mol weight
449.6233
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map04976  Bile secretion
map04979  Cholesterol metabolism
Enzyme
2.3.1.65        2.8.2.34        3.5.1.24
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C05466  Glycochenodeoxycholic acid
BRITE hierarchy
Other DBs
CAS: 640-79-9
PubChem: 7826
ChEBI: 36274
ChEMBL: CHEMBL1552 CHEMBL3137838
PDB-CCD: CHO[PDBj]
3DMET: B05043
NIKKAJI: J22.601G
KCF data Show

ATOM        32
            1   C1y C    24.7449  -21.0875
            2   C1y C    23.4790  -21.7702
            3   C1z C    24.6925  -19.7224
            4   C1x C    27.0435  -21.0468
            5   C1y C    22.3006  -21.0701
            6   C1y C    23.4790  -23.1411
            7   C1y C    25.8826  -19.0457
            8   C1x C    23.5023  -19.0223
            9   C1a C    24.6809  -18.3456
            10  C1x C    27.0494  -19.7517
            11  C1z C    21.1047  -21.7585
            12  C1x C    22.3123  -19.6991
            13  C1x C    22.2890  -23.8178
            14  O1a O    24.6749  -23.8295
            15  C1c C    25.8942  -17.6748
            16  C1y C    21.0988  -23.1294
            17  C1x C    19.9204  -21.0642
            18  C1a C    21.0930  -20.3817
            19  C1b C    27.0902  -17.0038
            20  C1a C    24.7159  -16.9747
            21  C1x C    19.9204  -23.8178
            22  C1x C    18.7245  -21.7585
            23  C1b C    28.2861  -17.6805
            24  C1y C    18.7245  -23.1294
            25  C5a C    29.4704  -16.9981
            26  O1a O    17.5402  -23.8178
            27  N1b N    30.6605  -17.6805
            28  O5a O    29.4704  -15.6213
            29  C1b C    31.8447  -16.9981
            30  C6a C    33.0349  -17.6805
            31  O6a O    34.2192  -16.9921
            32  O6a O    33.0349  -19.0574
BOND        35
            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     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 2
            32    7  10 1
            33    8  12 1
            34   13  16 1
            35   22  24 1

» Japanese version

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