KEGG   COMPOUND: C15636Help
Entry
C15636                      Compound                               

Name
6-Ethylchenodeoxycholic acid;
6-ECDCA;
6-Ethyl-CDCA;
6alpha-Ethyl-chenodeoxycholic acid
Formula
C26H44O4
Exact mass
420.324
Mol weight
420.6252
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
Brite
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Liver X receptor like receptor
    farnesoid X receptor (FXR)
     Obeticholic acid
      D09360  Obeticholic acid (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 
459789-99-2
PubChem: 
ChEBI: 
PDB-CCD: 
NIKKAJI: 
LinkDB All DBs
KCF data Show

ATOM        30
            1   C1x C    18.9520  -20.1433
            2   C1y C    18.9520  -21.5174
            3   C1x C    20.1419  -22.2045
            4   C1y C    21.3320  -21.5174
            5   C1z C    21.3320  -20.1433
            6   C1x C    20.1419  -19.4563
            7   C1y C    22.5219  -22.2045
            8   C1y C    23.7119  -21.5174
            9   C1y C    23.7119  -20.1433
            10  C1y C    22.5219  -19.4563
            11  C1y C    24.9019  -19.4563
            12  C1z C    24.9020  -18.0822
            13  C1x C    23.7120  -17.3952
            14  C1x C    22.5219  -18.0822
            15  C1y C    26.0919  -17.3952
            16  C1c C    26.0919  -16.0211
            17  C1x C    27.2819  -18.0822
            18  C1b C    28.4719  -16.0212
            19  C1b C    27.2820  -15.3340
            20  O6a O    30.8520  -16.0212
            21  C6a C    29.6619  -15.3341
            22  O1a O    17.7620  -22.2045
            23  O1a O    24.8873  -22.1961
            24  C1b C    22.5219  -23.5786
            25  C1a C    24.9020  -16.7081
            26  C1x C    27.2819  -19.4563
            27  C1a C    24.9059  -15.3363
            28  O6a O    29.6619  -13.9599
            29  C1a C    21.3320  -18.7692
            30  C1a C    23.7529  -24.2892
BOND        33
            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   12  15 1
            18   15  16 1
            19   15  17 1
            20   18  19 1
            21   16  19 1
            22   20  21 1
            23   18  21 1
            24    2  22 1 #Down
            25    8  23 1 #Down
            26    7  24 1 #Down
            27   12  25 1 #Up
            28   17  26 1
            29   11  26 1
            30   16  27 1 #Down
            31   21  28 2
            32    5  29 1 #Up
            33   24  30 1

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