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  Ursodeoxycholic acid (JP17/INN); Ursodiol (USP)
USP drug classification [BR:br08302]
 Gastrointestinal Agents
  Gastrointestinal Agents, Other
   Ursodiol
    D00734  Ursodeoxycholic acid (JP17/INN); 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  Ursodeoxycholic acid (JP17/INN); Ursodiol (USP)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for digestive organs
  11 Stomachics
   D00734  Ursodeoxycholic acid (JP17/INN); Ursodiol (USP)
  13 Digestives
   D00734  Ursodeoxycholic acid (JP17/INN); Ursodiol (USP)
  14 Two or more combinations from antacids, stomachics, digestives, and intestinal regulators
   D00734  Ursodeoxycholic acid (JP17/INN); Ursodiol (USP)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Ursodeoxycholic acid
    D00734  Ursodeoxycholic acid (JP17/INN); 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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