KEGG   COMPOUND: C00695
Entry
C00695                      Compound                               
Name
Cholic acid;
Cholate;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid
Formula
C24H40O5
Exact mass
408.2876
Mol weight
408.57
Structure
Remark
Same as: D10699
Reaction
R02792 R02793 R02794 R02797 R02798 R05835 R07220 R07295
R07296 R11539 R12550
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map01100  Metabolic pathways
map04976  Bile secretion
Module
M00104  Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
M00106  Conjugated bile acid biosynthesis, cholate => taurocholate/glycocholate
Network
nt06022  Bile acid biosynthesis
Enzyme
1.1.1.159       1.1.1.176       1.14.14.139     2.8.3.25        
3.1.2.27        3.5.1.24        6.2.1.7
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C00695  Cholic acid
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0401 C24 bile acids, alcohols, and derivatives
    C00695  3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A05 BILE AND LIVER THERAPY
   A05A BILE THERAPY
    A05AA Bile acids and derivatives
     A05AA03 Cholic acid
      D10699  Cholic acid (JAN/USAN) <JP/US>
USP drug classification [BR:br08302]
 Genetic, Enzyme, or Protein Disorder: Replacement, Modifiers, Treatment
  Cholic Acid
   D10699  Cholic acid (JAN/USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  39  Other agents affecting metabolism
   399  Miscellaneous
    3999  Others
     D10699  Cholic acid (JAN/USAN)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Cholic acid
    C00695  Cholic acid
Drug groups [BR:br08330]
 Gastrointestinal agent
  DG01956  Bile acid preparation
   D10699  Cholic acid
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Liver X receptor like receptor
    NR1H4 (FXR)
     D10699  Cholic acid (JAN/USAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10699
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D10699
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D10699
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10699
Other DBs
CAS: 81-25-4
PubChem: 3963
ChEBI: 16359
LIPIDMAPS: LMST04010001
PDB-CCD: CHD[PDBj]
NIKKAJI: J8.604E
LinkDB
KCF data

ATOM        29
            1   C1y C    25.7619  -22.4683
            2   C1y C    26.9363  -21.7947
            3   C1y C    24.5932  -21.7888
            4   C1y C    25.7446  -23.8270
            5   C1z C    26.9537  -20.4647
            6   C1x C    29.2452  -21.7535
            7   C1z C    23.4070  -22.4510
            8   C1x C    24.5403  -20.4359
            9   C1x C    24.5757  -24.5007
            10  O1a O    26.9192  -24.6731
            11  C1y C    28.1167  -19.8141
            12  C1y C    25.7791  -19.7451
            13  C1a C    26.9006  -19.1174
            14  C1x C    29.2566  -20.4936
            15  C1y C    23.4013  -23.7925
            16  C1x C    22.2497  -21.7773
            17  C1a C    23.4301  -21.0923
            18  C1c C    28.1340  -17.8434
            19  O1a O    25.7848  -18.3947
            20  C1x C    22.2267  -24.4718
            21  C1x C    21.0637  -22.4396
            22  C1b C    29.3084  -17.1812
            23  C1a C    26.9006  -16.9461
            24  C1y C    21.0464  -23.8099
            25  C1b C    30.4715  -17.8722
            26  O1a O    20.1249  -24.6731
            27  C6a C    31.6519  -17.2158
            28  O6a O    32.8092  -17.9066
            29  O6a O    31.6637  -16.0008
BOND        32
            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

» Japanese version

KEGG   COMPOUND: C02528
Entry
C02528                      Compound                               
Name
Chenodeoxycholate;
Chenodeoxycholic acid;
3alpha,7alpha-Dihydroxy-5beta-cholanic acid;
Chenodiol
Formula
C24H40O4
Exact mass
392.2927
Mol weight
392.57
Structure
Remark
Same as: D00163
Reaction
R03974 R03975 R03977 R03978 R08743 R12550
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map01100  Metabolic pathways
map04976  Bile secretion
Module
M00104  Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
Enzyme
1.14.14.139     3.1.2.27        3.5.1.24        3.5.1.74        
6.2.1.7
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C02528  Chenodeoxycholate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0401 C24 bile acids, alcohols, and derivatives
    C02528  3alpha,7alpha-Dihydroxy-5beta-cholanic acid
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A05 BILE AND LIVER THERAPY
   A05A BILE THERAPY
    A05AA Bile acids and derivatives
     A05AA01 Chenodeoxycholic acid
      D00163  Chenodiol (USAN) <JP/US>
USP drug classification [BR:br08302]
 Gastrointestinal Agents
  Gastrointestinal Agents, Other
   Chenodeoxycholate
    D00163  Chenodiol (USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  23  Digestive organ agents
   236  Cholagogues
    2362  Bile acids
     D00163  Chenodiol (USAN); Chenodeoxycholic acid (JP18/INN)
Drug groups [BR:br08330]
 Gastrointestinal agent
  DG01956  Bile acid preparation
   D00163  Chenodiol
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Liver X receptor like receptor
    NR1H4 (FXR)
     D00163  Chenodiol (USAN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00163  Chenodeoxycholic acid
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00163
Other DBs
CAS: 474-25-9
PubChem: 5536
ChEBI: 16755
LIPIDMAPS: LMST04010032
PDB-CCD: JN3[PDBj]
NIKKAJI: J2.053B
LinkDB
KCF data

ATOM        28
            1   C1y C    21.6230  -16.1922
            2   C1y C    20.4289  -16.8853
            3   C1z C    21.6289  -14.8060
            4   C1x C    24.0169  -16.1980
            5   C1y C    19.2409  -16.2039
            6   C1y C    20.4406  -18.2658
            7   C1y C    22.8286  -14.1187
            8   C1x C    20.4232  -14.1245
            9   C1a C    21.6230  -13.4548
            10  C1x C    24.0285  -14.8118
            11  C1z C    18.0759  -16.9145
            12  C1x C    19.2292  -14.8234
            13  C1x C    19.2466  -18.9414
            14  O1a O    21.6346  -18.9588
            15  C1c C    22.8345  -12.7675
            16  C1y C    18.0526  -18.2598
            17  C1x C    16.8702  -16.2213
            18  C1a C    18.0468  -15.5457
            19  C1b C    24.0052  -12.0918
            20  C1a C    21.6696  -12.0859
            21  C1x C    16.8702  -18.9471
            22  C1x C    15.7054  -16.8969
            23  C1b C    25.1700  -12.7732
            24  C1y C    15.7054  -18.2598
            25  C6a C    26.3407  -12.1092
            26  O1a O    14.4939  -18.9530
            27  O6a O    27.5057  -12.7849
            28  O6a O    26.3407  -10.7580
BOND        31
            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    7  10 1
            29    8  12 1
            30   13  16 1
            31   22  24 1

» Japanese version

KEGG   COMPOUND: C05122
Entry
C05122                      Compound                               
Name
Taurocholate;
Taurocholic acid;
Cholyltaurine
Formula
C26H45NO7S
Exact mass
515.2917
Mol weight
515.70
Structure
Reaction
R02797 R03720
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
Other DBs
CAS: 81-24-3
PubChem: 7544
ChEBI: 181348 28865
LIPIDMAPS: LMST05040001
PDB-CCD: TCH[PDBj]
NIKKAJI: J8.603G
LinkDB
KCF data

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: C01921
Entry
C01921                      Compound                               
Name
Glycocholate;
Glycocholic acid;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine
Formula
C26H43NO6
Exact mass
465.3090
Mol weight
465.62
Structure
Reaction
R03718 R05835
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
Other DBs
CAS: 475-31-0
PubChem: 5027
ChEBI: 17687 29746
LIPIDMAPS: LMST05030001
KNApSAcK: C00030410
PDB-CCD: GCH[PDBj]
NIKKAJI: J12.411G
LinkDB
KCF data

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: C05465
Entry
C05465                      Compound                               
Name
Taurochenodeoxycholate;
Taurochenodeoxycholic acid;
Chenodeoxycholoyltaurine
Formula
C26H45NO6S
Exact mass
499.2968
Mol weight
499.71
Structure
Reaction
R03977 R07205 R08745
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
Other DBs
CAS: 516-35-8
PubChem: 7825
ChEBI: 16525 9407
LIPIDMAPS: LMST05040005
PDB-CCD: TUD[PDBj]
NIKKAJI: J13.987D
LinkDB
KCF data

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: C05466
Entry
C05466                      Compound                               
Name
Glycochenodeoxycholate;
Glycochenodeoxycholic acid;
Chenodeoxyglycocholate
Formula
C26H43NO5
Exact mass
449.3141
Mol weight
449.62
Structure
Reaction
R03975 R07289 R08744
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
  ST05 Steroid conjugates
   ST0503 Glycine conjugates
    C05466  Glycochenodeoxycholate
Other DBs
CAS: 640-79-9
PubChem: 7826
ChEBI: 36274
LIPIDMAPS: LMST05030008
PDB-CCD: CHO[PDBj]
NIKKAJI: J22.601G
LinkDB
KCF data

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

KEGG   COMPOUND: C04483
Entry
C04483                      Compound                               
Name
Deoxycholic acid;
Deoxycholate;
3alpha,12alpha-Dihydroxy-5beta-cholanate;
3alpha,12alpha-Dihydroxy-5beta-cholanic acid
Formula
C24H40O4
Exact mass
392.2927
Mol weight
392.57
Structure
Remark
Same as: D10781
Reaction
R04486 R04487 R05836 R07220 R07295
Pathway
map00121  Secondary bile acid biosynthesis
map04976  Bile secretion
Enzyme
2.8.3.25        3.5.1.24
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C04483  Deoxycholic acid
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0401 C24 bile acids, alcohols, and derivatives
    C04483  3alpha,12alpha-Dihydroxy-5beta-cholanic acid
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D11 OTHER DERMATOLOGICAL PREPARATIONS
   D11A OTHER DERMATOLOGICAL PREPARATIONS
    D11AX Other dermatologicals
     D11AX24 Deoxycholic acid
      D10781  Deoxycholic acid (NF/INN) <US>
USP drug classification [BR:br08302]
 Dermatological Agents
  Dermatological Agents, Other
   Dermatological Agents, Miscellaneous
    Deoxycholic Acid
     D10781  Deoxycholic acid (NF/INN)
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10781
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10781
Other DBs
CAS: 83-44-3
PubChem: 7102
ChEBI: 28834
LIPIDMAPS: LMST04010040
KNApSAcK: C00030117
PDB-CCD: DXC[PDBj]
NIKKAJI: J3.873C
LinkDB
KCF data

ATOM        28
            1   C1y C    25.8827  -22.3175
            2   C1y C    27.1010  -21.6874
            3   C1y C    24.6825  -21.6223
            4   C1x C    25.8827  -23.7081
            5   C1z C    27.1190  -20.2436
            6   C1x C    29.4662  -21.7160
            7   C1z C    23.4581  -22.3175
            8   C1x C    24.6825  -20.2257
            9   C1x C    24.6825  -24.3975
            10  C1y C    28.3135  -19.5839
            11  C1y C    25.8827  -19.5363
            12  C1a C    27.0583  -18.9288
            13  C1x C    29.4781  -20.2793
            14  C1y C    23.4462  -23.6904
            15  C1x C    22.2636  -21.6223
            16  C1a C    23.4581  -20.9150
            17  C1c C    28.2673  -17.7793
            18  O1a O    25.9338  -18.2229
            19  C1x C    22.2459  -24.3798
            20  C1x C    20.9695  -22.3175
            21  C1b C    29.5436  -17.1018
            22  C1a C    27.1309  -16.7629
            23  C1y C    21.0216  -23.6904
            24  C1b C    30.7321  -17.8149
            25  O1a O    19.7975  -24.3798
            26  C6a C    31.9445  -17.1373
            27  O6a O    33.1329  -17.8504
            28  O6a O    31.8923  -15.7528
BOND        31
            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     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   11  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   17  21 1
            21   17  22 1 #Down
            22   19  23 1
            23   21  24 1
            24   23  25 1 #Down
            25   24  26 1
            26   26  27 1
            27   26  28 2
            28    8  11 1
            29    9  14 1
            30   10  13 1
            31   20  23 1

» Japanese version

KEGG   COMPOUND: C03990
Entry
C03990                      Compound                               
Name
Lithocholic acid;
Lithocholate;
3alpha-Hydroxy-5beta-cholanate;
3alpha-Hydroxy-5beta-cholanic acid
Formula
C24H40O3
Exact mass
376.2977
Mol weight
376.57
Structure
Reaction
R03978 R04139 R07203 R07206 R11145 R11539
Pathway
map00121  Secondary bile acid biosynthesis
map04976  Bile secretion
Enzyme
1.1.1.52        1.1.1.392       1.14.14.57      1.14.14.138     
2.8.3.25
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C03990  Lithocholic acid
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0401 C24 bile acids, alcohols, and derivatives
    C03990  3alpha-Hydroxy-5beta-cholanic acid
Other DBs
CAS: 434-13-9
PubChem: 6705
ChEBI: 16325 180957
LIPIDMAPS: LMST04010003
PDB-CCD: 4OA[PDBj]
NIKKAJI: J1.532F
LinkDB
KCF data

ATOM        27
            1   C1y C    22.1606  -21.1396
            2   C1y C    20.9478  -21.8276
            3   C1z C    22.1837  -19.7404
            4   C1y C    19.7468  -21.1222
            5   C1x C    20.9478  -23.2385
            6   C1x C    20.9711  -19.0059
            7   C1z C    18.5224  -21.8276
            8   C1x C    19.7585  -19.7172
            9   C1x C    19.7468  -23.9382
            10  C1y C    18.5224  -23.2385
            11  C1x C    17.3039  -21.1222
            12  C1a C    18.5224  -20.4343
            13  C1x C    17.3039  -23.9382
            14  C1x C    16.1087  -21.8276
            15  C1y C    16.1087  -23.2385
            16  O1a O    14.8844  -23.9615
            17  C1x C    24.6551  -21.1096
            18  C1x C    24.6082  -19.7804
            19  C1y C    23.4075  -19.0605
            20  C1a C    22.1837  -18.3404
            21  C1c C    23.4075  -17.6605
            22  C1b C    24.6077  -16.9672
            23  C1a C    22.1654  -16.9437
            24  C1b C    25.8321  -17.6742
            25  C6a C    27.0576  -16.9670
            26  O6a O    28.2817  -17.6747
            27  O6a O    27.0576  -15.5404
BOND        30
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 1
            11    7  12 1 #Up
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   15  16 1 #Down
            16    6   8 1
            17    9  10 1
            18   14  15 1
            19    1  17 1
            20   17  18 1
            21   18  19 1
            22    3  19 1
            23    3  20 1 #Up
            24   19  21 1
            25   21  22 1
            26   21  23 1 #Down
            27   22  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 2

» Japanese version

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