KEGG   COMPOUND: C17646
Entry
C17646                      Compound                               
Name
12-Epideoxycholic acid;
12-Epideoxycholate
Formula
C24H40O4
Exact mass
392.2927
Mol weight
392.572
Structure
Pathway
map00121  Secondary bile acid biosynthesis
Other DBs
PubChem: 96023990
ChEBI: 81242
LIPIDMAPS: LMST04010041
NIKKAJI: J39.832B
LinkDB
KCF data

ATOM        28
            1   C1x C    21.5475  -20.3571
            2   C1y C    21.5475  -21.7564
            3   C1x C    22.7368  -22.4560
            4   C1y C    23.9262  -21.7564
            5   C1z C    23.9262  -20.3571
            6   C1x C    22.7368  -19.7275
            7   C1x C    25.1156  -22.4560
            8   C1x C    26.3050  -21.7564
            9   C1y C    26.3050  -20.3571
            10  C1y C    25.1156  -19.7275
            11  C1y C    27.4943  -19.7275
            12  C1z C    27.4943  -18.3282
            13  C1y C    26.3050  -17.6286
            14  C1x C    25.1156  -18.3282
            15  C1x C    29.8031  -19.7275
            16  C1x C    29.8031  -18.3282
            17  C1y C    28.6837  -17.6286
            18  C1c C    28.6837  -16.2993
            19  C1a C    27.8442  -14.9000
            20  C1b C    29.8031  -15.5996
            21  C1b C    30.9925  -16.2993
            22  C6a C    32.1819  -15.5996
            23  O6a O    33.3712  -16.2993
            24  C1a C    23.9262  -19.0278
            25  C1a C    27.4943  -16.9989
            26  O1a O    26.3050  -16.2993
            27  O1a O    20.4280  -22.4560
            28  O6a O    32.1819  -14.2703
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   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   13  26 1 #Up
            30    2  27 1 #Down
            31   22  28 2

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