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

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