KEGG   COMPOUND: C17644Help
Entry
C17644                      Compound                               

Name
Ursocholate;
Ursocholic acid;
3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid;
3alpha,7beta,12alpha-Trihydroxy-5beta-cholanic acid;
7beta-Hydroxyisocholic acid;
7-Epicholic acid
Formula
C24H40O5
Exact mass
408.2876
Mol weight
408.5714
Structure
Mol fileKCF fileDB searchJmolKegDraw
Pathway
Secondary bile acid biosynthesis
Other DBs
CAS: 
2955-27-3
PubChem: 
ChEBI: 
LIPIDMAPS: 
NIKKAJI: 
KCF data Show

ATOM        29
            1   C1x C    23.9875  -24.6187
            2   C1y C    23.9875  -25.9825
            3   C1x C    25.1685  -26.6642
            4   C1y C    26.3497  -25.9825
            5   C1z C    26.3497  -24.6187
            6   C1x C    25.1685  -23.9368
            7   C1x C    27.5307  -26.6642
            8   C1y C    28.7117  -25.9825
            9   C1y C    28.7117  -24.6187
            10  C1y C    27.5307  -23.9368
            11  C1y C    29.8928  -23.9368
            12  C1z C    29.8928  -22.5730
            13  C1y C    28.7117  -21.8911
            14  C1x C    27.5307  -22.5730
            15  C1x C    32.2549  -23.9368
            16  C1x C    32.2549  -22.5730
            17  C1y C    31.0738  -21.8911
            18  C1c C    31.0738  -20.5273
            19  C1a C    30.2489  -19.1449
            20  C1b C    32.2601  -19.8455
            21  C1b C    33.4412  -20.5273
            22  C6a C    34.6222  -19.8455
            23  O6a O    35.8033  -20.5273
            24  C1a C    26.3497  -23.2549
            25  C1a C    29.8928  -21.2092
            26  O1a O    28.7117  -20.5273
            27  O1a O    22.8065  -26.6642
            28  O6a O    34.6222  -18.4817
            29  O1a O    29.8782  -26.6560
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   13  26 1 #Down
            30    2  27 1 #Down
            31   22  28 2
            32    8  29 1 #Up

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