KEGG   COMPOUND: C17654
Entry
C17654                      Compound                               

Name
beta-Phocaecholate;
beta-Phocaecholic acid;
(23R)-Hydroxychenodeoxycholate
Formula
C24H40O5
Exact mass
408.2876
Mol weight
408.5714
Structure
Pathway
map00121  Secondary bile acid biosynthesis
Other DBs
CAS: 105369-89-9
PubChem: 96023997
ChEBI: 81249
ChEMBL: CHEMBL3138040
NIKKAJI: J91.793A
KCF data

ATOM        29
            1   C1x C    23.9540  -24.5825
            2   C1y C    23.9540  -25.9793
            3   C1x C    25.1412  -26.6776
            4   C1y C    26.3284  -25.9793
            5   C1z C    26.3284  -24.5825
            6   C1x C    25.1412  -23.9540
            7   C1x C    27.5157  -26.6776
            8   C1y C    28.6330  -25.9793
            9   C1y C    28.6330  -24.5825
            10  C1y C    27.5157  -23.9540
            11  C1y C    29.8202  -23.9540
            12  C1z C    29.8202  -22.5573
            13  C1x C    28.6330  -21.8589
            14  C1x C    27.5157  -22.5573
            15  C1x C    32.1248  -23.9540
            16  C1x C    32.1248  -22.5573
            17  C1y C    31.0075  -21.8589
            18  C1c C    31.0075  -20.5320
            19  C1a C    29.5409  -19.4146
            20  C1b C    32.1248  -19.8337
            21  C1c C    33.3121  -20.5320
            22  C6a C    34.4993  -19.8337
            23  O6a O    35.6865  -20.5320
            24  C1a C    26.3284  -23.2556
            25  C1a C    29.8202  -21.2304
            26  O1a O    22.8366  -26.6776
            27  O6a O    34.4993  -18.5068
            28  O1a O    29.8202  -26.6776
            29  O1a O    33.3121  -21.9288
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   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1
            22   18  19 1 #Down
            23   18  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27    5  24 1 #Up
            28   12  25 1 #Up
            29    2  26 1 #Down
            30   22  27 2
            31    8  28 1 #Down
            32   21  29 1 #Down

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