KEGG   COMPOUND: C07880Help
Entry
C07880                      Compound                               

Name
Ursodiol;
Ursodeoxycholic acid;
Ursodeoxycholate;
3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid
Formula
C24H40O4
Exact mass
392.2927
Mol weight
392.572
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
Pathway
Secondary bile acid biosynthesis
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C07880  Ursodiol
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST04 Bile acids and derivatives
   ST0401 C24 bile acids, alcohols, and derivatives
    C07880  Ursodeoxycholic acid
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A05 BILE AND LIVER THERAPY
   A05A BILE THERAPY
    A05AA Bile acid preparations
     A05AA02 Ursodeoxycholic acid
      D00734  Ursodiol (USP)
USP drug classification [BR:br08302]
 Gastrointestinal Agents
  Gastrointestinal Agents, Other
   Ursodiol
    D00734  Ursodiol (USP)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  23  Digestive organ agents
   236  Cholagogues
    2362  Bile acids
     D00734  Ursodiol (USP); Ursodeoxycholic acid (JP17/INN)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for digestive organs
  11 Stomachics
   D00734  Ursodiol (USP)
  13 Digestives
   D00734  Ursodiol (USP)
  14 Two or more combinations from antacids, stomachics, digestives, and intestinal regulators
   D00734  Ursodiol (USP)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Ursodeoxycholic acid
    D00734  Ursodiol (USP)
Pharmaceutical additives [BR:br08316]
 Solubilizer
  D00734  [001070] Ursodeoxycholic acid
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00734  Ursodeoxycholic acid
  D00734  Ursodeoxycholic acid tablets
  D00734  Ursodeoxycholic acid granules
Gastrointestinal agents [br08371.html]
 Other gastrointestinal agents
  D00734
Orphan drugs in the USA [br08355.html]
 Orphan drugs in the USA
  D00734
Animal drugs in Japan [BR:br08331]
 93  Agents affecting digestive organs
  935  Cholagogues
   9351  Bile acid, derivatives preparations
    C07880  Ursodeoxycholic acid
BRITE hierarchy
Other DBs
CAS: 
128-13-2
PubChem: 
ChEBI: 
LIPIDMAPS: 
LipidBank: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        28
            1   C1x C    19.5368  -20.4392
            2   C1y C    19.5368  -21.8128
            3   C1x C    20.7264  -22.4996
            4   C1y C    21.9161  -21.8128
            5   C1z C    21.9161  -20.4392
            6   C1x C    20.7264  -19.7523
            7   C1x C    23.1056  -22.4996
            8   C1y C    24.2952  -21.8128
            9   C1y C    24.2952  -20.4392
            10  C1y C    23.1056  -19.7523
            11  C1y C    25.4848  -19.7523
            12  C1z C    25.4848  -18.3787
            13  C1x C    24.2952  -17.6919
            14  C1x C    23.1056  -18.3787
            15  C1x C    27.8640  -19.7523
            16  C1x C    27.8640  -18.3787
            17  C1y C    26.6744  -17.6919
            18  C1a C    21.9161  -19.0655
            19  O1a O    25.4702  -22.4913
            20  C1a C    25.4848  -17.0051
            21  C1c C    26.6744  -16.3183
            22  O1a O    18.3473  -22.4996
            23  C1a C    25.4888  -15.6337
            24  C1b C    27.8680  -15.6292
            25  C1b C    29.0429  -16.3077
            26  C6a C    30.2069  -15.6357
            27  O6a O    31.3763  -16.3110
            28  O6a O    30.2071  -14.2580
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22    8  19 1 #Up
            23   12  20 1 #Up
            24   17  21 1 #Up
            25    2  22 1 #Down
            26   21  23 1 #Down
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   26  28 2

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