KEGG   COMPOUND: C13154Help
Entry
C13154                      Compound                               

Name
Dehydrocholic acid;
3,7,12-Triketo-5beta-cholanoic acid
Formula
C24H34O5
Exact mass
402.2406
Mol weight
402.5238
Structure
Mol fileKCF fileDB search
Remark
Same as: D01693
Brite
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST04 Bile acids and derivatives
   ST0401 C24 bile acids, alcohols, and derivatives
    C13154  3,7,12-Triketo-5beta-cholanoic acid
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  23  Digestive organ agents
   236  Cholagogues
    2362  Bile acids
     D01693  Dehydrocholic acid (JP17/USP/INN); Purified dehydrocholic acid (JP17)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Dehydrocholic acid
    D01693  Dehydrocholic acid (JP17/USP/INN)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D01693  Dehydrocholic acid
  D01693  Purified dehydrocholic acid
  D01693  Dehydrocholic acid for injection
BRITE hierarchy
Other DBs
CAS: 81-23-2
PubChem: 585218
ChEBI: 31459
ChEMBL: CHEMBL514446
3DMET: B04568
NIKKAJI: J3.858J
KCF data Show

ATOM        29
            1   C1x C    22.9331  -17.0388
            2   C5x C    22.9331  -18.3965
            3   C1x C    24.1088  -19.0754
            4   C1y C    25.2847  -18.3965
            5   C1z C    25.2847  -17.0388
            6   C1x C    24.1088  -16.3600
            7   C1x C    26.4605  -19.0754
            8   C5x C    27.6362  -18.3965
            9   C1y C    27.6362  -17.0388
            10  C1y C    26.4605  -16.3600
            11  C1y C    28.8121  -16.3600
            12  C1z C    28.8121  -15.0023
            13  C5x C    27.6362  -14.3235
            14  C1x C    26.4605  -15.0023
            15  O5x O    21.7573  -19.0754
            16  O5x O    28.7976  -19.0671
            17  O5x O    27.6362  -12.9659
            18  C1a C    25.2847  -15.6812
            19  C1a C    28.8121  -13.6446
            20  C1x C    31.1636  -16.3600
            21  C1x C    31.1636  -15.0023
            22  C1y C    29.9878  -14.3235
            23  C1c C    29.9878  -12.3548
            24  C1b C    31.1676  -11.6737
            25  C1a C    28.8160  -11.6782
            26  C1b C    32.3289  -12.3443
            27  C6a C    33.4793  -11.6801
            28  O6a O    34.6351  -12.3476
            29  O6a O    33.4795  -10.3185
BOND        32
            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    2  15 2
            18    8  16 2
            19   13  17 2
            20    5  18 1 #Up
            21   12  19 1 #Up
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   22  23 1 #Up
            27   23  24 1
            28   23  25 1 #Down
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2

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