KEGG   COMPOUND: C17737Help
Entry
C17737                      Compound                               
Name
Allocholic acid;
Allocholate;
3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholanoic acid
Formula
C24H40O5
Exact mass
408.2876
Mol weight
408.5714
Structure
Mol fileKCF fileDB searchJmolKegDraw
Comment
Minor bile acid from liver or intestinal bacteria of Reptiles, newborn Rabbit and Loon
Pathway
Secondary bile acid biosynthesis
Brite
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST04 Bile acids and derivatives
   ST0401 C24 bile acids, alcohols, and derivatives
    C17737  Allocholic acid
BRITE hierarchy
Other DBs
CAS: 
2464-18-8
PubChem: 
NIKKAJI: 
KCF data Show

ATOM        29
            1   C1x C    21.5962  -20.3733
            2   C1y C    21.5962  -21.7326
            3   C1x C    22.7733  -22.4122
            4   C1y C    23.9507  -21.7326
            5   C1z C    23.9507  -20.3733
            6   C1x C    22.7733  -19.6936
            7   C1x C    25.1277  -22.4122
            8   C1y C    26.3050  -21.7326
            9   C1y C    26.3050  -20.3733
            10  C1y C    25.1277  -19.6936
            11  C1y C    27.4822  -19.6936
            12  C1z C    27.4822  -18.3342
            13  C1y C    26.3050  -17.6546
            14  C1x C    25.1277  -18.3342
            15  C1x C    29.8366  -19.6936
            16  C1x C    29.8366  -18.3342
            17  C1y C    28.6596  -17.6546
            18  O1a O    20.4189  -22.4122
            19  O1a O    27.4822  -22.4122
            20  O1a O    26.3050  -16.2952
            21  C1a C    23.9507  -19.0139
            22  C1a C    27.4822  -16.9749
            23  C1c C    28.6596  -16.2952
            24  C1a C    27.6213  -14.9196
            25  C1b C    29.8419  -15.6155
            26  C1b C    31.0193  -16.2952
            27  C6a C    32.1964  -15.6155
            28  O6a O    33.3737  -16.2952
            29  O6a O    32.1964  -14.2562
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    2  18 1 #Down
            22    8  19 1 #Down
            23   13  20 1 #Down
            24    5  21 1 #Up
            25   12  22 1 #Up
            26   17  23 1
            27   23  24 1 #Down
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2

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