KEGG   COMPOUND: C17658
Entry
C17658                      Compound                               

Name
Isolithocholate;
Isolithocholic acid;
beta-Lithocholic acid;
beta-Lithocholanic acid;
3-Epilithocholic acid;
3beta-Hydroxy-5beta-cholan-24-oic acid;
3beta-Hydroxy-5beta-cholan-24-oic acid
Formula
C24H40O3
Exact mass
376.2977
Mol weight
376.5726
Structure
Reaction
Pathway
map00121  Secondary bile acid biosynthesis
Enzyme
1.1.1.391       1.1.1.393
Other DBs
CAS: 1534-35-6
PubChem: 96024001
ChEBI: 81253
ChEMBL: CHEMBL270067 CHEMBL3138225 CHEMBL349105
NIKKAJI: J363.671B
KCF data

ATOM        27
            1   C1x C    21.6183  -20.3561
            2   C1y C    21.6183  -21.7513
            3   C1x C    22.8042  -22.4490
            4   C1y C    23.9901  -21.7513
            5   C1z C    23.9901  -20.3561
            6   C1x C    22.8042  -19.7283
            7   C1x C    25.1761  -22.4490
            8   C1x C    26.2922  -21.7513
            9   C1y C    26.2922  -20.3561
            10  C1y C    25.1761  -19.7283
            11  C1y C    27.4782  -19.7283
            12  C1z C    27.4782  -18.3330
            13  C1x C    26.2922  -17.6354
            14  C1x C    25.1761  -18.3330
            15  C1x C    29.7802  -19.7283
            16  C1x C    29.7802  -18.3330
            17  C1y C    28.6641  -17.6354
            18  C1c C    28.6641  -16.3099
            19  C1b C    29.7802  -15.6124
            20  C1b C    30.9662  -16.3099
            21  C6a C    32.1522  -15.6124
            22  O6a O    33.3381  -16.3099
            23  C1a C    23.9901  -19.0306
            24  C1a C    27.4782  -17.0076
            25  O1a O    20.5020  -22.4490
            26  O6a O    32.1522  -14.2869
            27  C1a C    27.4138  -15.6165
BOND        30
            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
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26    5  23 1 #Up
            27   12  24 1 #Up
            28    2  25 1 #Up
            29   21  26 2
            30   18  27 1 #Down

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