KEGG   COMPOUND: C20865
Entry
C20865                      Compound                               
Name
3beta,12alpha-Dihydroxy-5beta-cholanoate;
3beta,12alpha-Dihydroxy-5beta-cholanoic acid
Formula
C24H40O4
Exact mass
392.2927
Mol weight
392.572
Structure
Pathway
map00121  Secondary bile acid biosynthesis
Other DBs
CAS: 570-63-8
PubChem: 254741331
LinkDB
KCF data

ATOM        28
            1   C1y C    20.4400  -18.6900
            2   C1y C    21.6300  -18.0600
            3   C1y C    19.2500  -17.9900
            4   C1x C    20.4400  -20.0200
            5   C1z C    21.6300  -16.5900
            6   C1x C    23.9400  -18.0600
            7   C1z C    18.0600  -18.6900
            8   C1x C    19.2500  -16.5900
            9   C1x C    19.2500  -20.7200
            10  C1y C    22.8200  -15.9600
            11  C1y C    20.4400  -15.8900
            12  C1a C    21.5600  -15.3300
            13  C1x C    24.0100  -16.6600
            14  C1y C    18.0600  -20.0200
            15  C1x C    16.8700  -17.9900
            16  C1a C    18.0600  -17.2900
            17  C1c C    22.8200  -14.2100
            18  O1a O    20.5100  -14.6300
            19  C1x C    16.8700  -20.7200
            20  C1x C    15.6100  -18.6900
            21  C1b C    24.0800  -13.5100
            22  C1a C    21.7000  -13.1600
            23  C1y C    15.6100  -20.0200
            24  C1b C    25.2000  -14.2100
            25  O1a O    14.4200  -20.7200
            26  C6a C    26.3900  -13.5800
            27  O6a O    27.5800  -14.2800
            28  O6a O    26.3900  -12.1800
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   11  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   17  21 1
            21   17  22 1 #Down
            22   19  23 1
            23   21  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 2
            28    8  11 1
            29    9  14 1
            30   10  13 1
            31   20  23 1

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