KEGG   COMPOUND: C17737
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
Pathway
map00121  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
Other DBs
CAS: 2464-18-8
PubChem: 96024066
ChEBI: 81308
NIKKAJI: J14.831H
KCF data

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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