KEGG   COMPOUND: C00695Help
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
408.5714
Structure
Mol fileKCF fileDB searchJmolKegDraw
Comment
This bile acid is generated from liver of many species.
Reaction
Pathway
Primary bile acid biosynthesis
Secondary bile acid biosynthesis
Metabolic pathways
Bile secretion
Enzyme
1.1.1.159       1.1.1.176       1.17.99.5       3.1.2.27        
3.5.1.24        6.2.1.7
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane and 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
BRITE hierarchy
Other DBs
CAS: 
81-25-4
PubChem: 
ChEBI: 
LIPIDMAPS: 
LipidBank: 
PDB-CCD: 
3DMET: 
NIKKAJI: 
KCF data Show

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

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