KEGG   COMPOUND: C17649
Entry
C17649                      Compound                               
Name
Hyocholate;
Hyocholic acid;
Iocholic acid;
gamma-Muricholate;
alpha-Hyocholic acid;
3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oic acid;
6alpha-Hydroxychenodeoxycholic acid
Formula
C24H40O5
Exact mass
408.2876
Mol weight
408.5714
Structure
Pathway
map00121  Secondary bile acid biosynthesis
Other DBs
CAS: 547-75-1
PubChem: 96023992
ChEBI: 81244
LIPIDMAPS: LMST04010064
NIKKAJI: J15.782A
LinkDB
KCF data

ATOM        29
            1   C1x C    23.9716  -24.1812
            2   C1y C    23.9716  -25.5790
            3   C1x C    25.1597  -26.2778
            4   C1y C    26.3478  -25.5790
            5   C1z C    26.3478  -24.1812
            6   C1x C    25.1597  -23.5522
            7   C1y C    27.5359  -26.2778
            8   C1y C    28.7240  -25.5790
            9   C1y C    28.7240  -24.1812
            10  C1y C    27.5359  -23.5522
            11  C1y C    29.9121  -23.5522
            12  C1z C    29.9121  -22.1545
            13  C1x C    28.7240  -21.4556
            14  C1x C    27.5359  -22.1545
            15  C1x C    32.2184  -23.5522
            16  C1x C    32.2184  -22.1545
            17  C1y C    31.1002  -21.4556
            18  C1c C    31.1002  -20.1277
            19  C1a C    30.2615  -18.7300
            20  C1b C    32.2184  -19.4288
            21  C1b C    33.4065  -20.1277
            22  C6a C    34.5946  -19.4288
            23  O6a O    35.7827  -20.1277
            24  C1a C    26.3478  -22.8533
            25  C1a C    29.9121  -20.8266
            26  O1a O    22.8534  -26.2778
            27  O6a O    34.5946  -18.1009
            28  O1a O    27.5359  -27.6756
            29  O1a O    29.9121  -26.2778
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    7  28 1 #Down
            32    8  29 1 #Down

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