KEGG   COMPOUND: C20866
Entry
C20866                      Compound                               
Name
Alloavicholate;
Alloavicholic acid;
3alpha,7alpha,16alpha-Trihydroxy-5alpha-cholan-24-oic acid
Formula
C24H40O5
Exact mass
408.2876
Mol weight
408.5714
Structure
Pathway
map00121  Secondary bile acid biosynthesis
Other DBs
PubChem: 254741332
LinkDB
KCF data

ATOM        29
            1   C1y C    20.4400  -18.6200
            2   C1y C    21.7000  -17.9900
            3   C1y C    19.2500  -17.9200
            4   C1y C    20.4400  -19.9500
            5   C1z C    21.7000  -16.5200
            6   C1x C    24.0100  -17.9900
            7   C1z C    18.0600  -18.6200
            8   C1x C    19.2500  -16.5200
            9   C1x C    19.2500  -20.6500
            10  C1y C    22.8900  -15.8900
            11  C1x C    20.4400  -15.8200
            12  C1a C    21.6300  -15.2600
            13  C1y C    24.0800  -16.5900
            14  C1y C    18.0600  -19.9500
            15  C1x C    16.8700  -17.9200
            16  C1a C    18.0600  -17.2200
            17  C1c C    22.8900  -14.1400
            18  C1x C    16.8700  -20.6500
            19  C1x C    15.6100  -18.6200
            20  C1b C    24.1500  -13.4400
            21  C1a C    21.7700  -13.0900
            22  C1y C    15.6100  -19.9500
            23  C1b C    25.2700  -14.1400
            24  O1a O    14.4200  -20.6500
            25  C6a C    26.4600  -13.5100
            26  O6a O    27.6500  -14.2100
            27  O6a O    26.4600  -12.1100
            28  O1a O    21.6300  -20.6500
            29  O1a O    25.3400  -15.9600
BOND        32
            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   14  18 1
            18   15  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   18  22 1
            22   20  23 1
            23   22  24 1 #Down
            24   23  25 1
            25   25  26 1
            26   25  27 2
            27    8  11 1
            28    9  14 1
            29   10  13 1
            30   19  22 1
            31    4  28 1 #Down
            32   13  29 1 #Down

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