KEGG   COMPOUND: C17651
Entry
C17651                      Compound                               
Name
alpha-Phocaecholic acid;
3alpha,7alpha,12alpha,23R-Tetrahydroxycholanic acid
Formula
C24H40O6
Exact mass
424.2825
Mol weight
424.5708
Structure
Pathway
map00121  Secondary bile acid biosynthesis
Other DBs
CAS: 6879-45-4
PubChem: 96023994
ChEBI: 81246
LIPIDMAPS: LMST04010254
LinkDB
KCF data

ATOM        30
            1   C1x C    23.9556  -24.5842
            2   C1y C    23.9556  -25.9810
            3   C1x C    25.1429  -26.6794
            4   C1y C    26.3302  -25.9810
            5   C1z C    26.3302  -24.5842
            6   C1x C    25.1429  -23.9556
            7   C1x C    27.5175  -26.6794
            8   C1y C    28.6350  -25.9810
            9   C1y C    28.6350  -24.5842
            10  C1y C    27.5175  -23.9556
            11  C1y C    29.8223  -23.9556
            12  C1z C    29.8223  -22.5588
            13  C1y C    28.6350  -21.8604
            14  C1x C    27.5175  -22.5588
            15  C1x C    32.1270  -23.9556
            16  C1x C    32.1270  -22.5588
            17  C1y C    31.0096  -21.8604
            18  C1c C    31.0096  -20.5334
            19  C1a C    30.2429  -19.2760
            20  C1b C    32.1270  -19.8350
            21  C1c C    33.3143  -20.5334
            22  C6a C    34.5016  -19.8350
            23  O6a O    35.6889  -20.5334
            24  C1a C    26.3302  -23.2572
            25  C1a C    29.8223  -21.2318
            26  O1a O    22.8382  -26.6794
            27  O6a O    34.5016  -18.5080
            28  O1a O    29.8223  -26.6794
            29  O1a O    33.3143  -21.9302
            30  O1a O    28.6162  -20.4637
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   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
            33   13  30 1 #Down

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