KEGG   COMPOUND: C17668
Entry
C17668                      Compound                               
Name
Haemulcholate;
Hemulcholic acid;
3alpha,7alpha,22-Trihydroxy-5beta-cholan-24-oic acid
Formula
C24H40O5
Exact mass
408.2876
Mol weight
408.5714
Structure
Pathway
map00121  Secondary bile acid biosynthesis
Other DBs
CAS: 14959-83-2
PubChem: 96024011
ChEBI: 81262
LIPIDMAPS: LMST04010101
LinkDB
KCF data

ATOM        29
            1   C1x C    21.6665  -20.4057
            2   C1y C    21.6665  -21.8037
            3   C1x C    22.8548  -22.5027
            4   C1y C    24.0431  -21.8037
            5   C1z C    24.0431  -20.4057
            6   C1x C    22.8548  -19.7765
            7   C1x C    25.1616  -22.5027
            8   C1y C    26.2801  -21.8037
            9   C1y C    26.2801  -20.4057
            10  C1y C    25.1616  -19.7765
            11  C1y C    27.4684  -19.7765
            12  C1z C    27.4684  -18.3784
            13  C1x C    26.2801  -17.6795
            14  C1x C    25.1616  -18.3784
            15  C1x C    29.8450  -19.7765
            16  C1x C    29.8450  -18.3784
            17  C1y C    28.7266  -17.6795
            18  C1c C    28.7266  -16.4212
            19  C1c C    29.8450  -15.7222
            20  C1b C    31.0334  -16.4212
            21  C6a C    32.2217  -15.7222
            22  O6a O    33.3402  -16.4212
            23  C1a C    24.0431  -19.0775
            24  C1a C    27.4684  -17.0503
            25  O6a O    32.2217  -14.3941
            26  O1a O    27.4684  -22.5027
            27  O1a O    20.4781  -22.5027
            28  O1a O    29.8263  -14.3242
            29  C1a C    27.4945  -15.7381
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
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26    5  23 1 #Up
            27   12  24 1 #Up
            28   21  25 2
            29    8  26 1 #Down
            30    2  27 1 #Down
            31   19  28 1 #Up
            32   18  29 1 #Down

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