KEGG   COMPOUND: C17687
Entry
C17687                      Compound                               

Name
Allodeoxycholate;
5alpha-Deoxycholic acid;
3alpha,12alpha-Dihydroxy-5alpha-cholanoic acid
Formula
C24H40O4
Exact mass
392.2927
Mol weight
392.572
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
    C17687  Allodeoxycholate
Other DBs
PubChem: 96024028
ChEBI: 81276
ChEMBL: CHEMBL2092842
NIKKAJI: J15.089D
KCF data

ATOM        28
            1   C1x C    21.5699  -20.4083
            2   C1y C    21.5699  -21.7755
            3   C1x C    22.7539  -22.4591
            4   C1y C    23.9381  -21.7755
            5   C1z C    23.9381  -20.4083
            6   C1x C    22.7539  -19.7246
            7   C1x C    25.1220  -22.4591
            8   C1x C    26.3060  -21.7755
            9   C1y C    26.3060  -20.4083
            10  C1y C    25.1220  -19.7246
            11  C1y C    27.4901  -19.7246
            12  C1z C    27.4901  -18.3575
            13  C1y C    26.3060  -17.6739
            14  C1x C    25.1220  -18.3575
            15  C1x C    29.8581  -19.7246
            16  C1x C    29.8581  -18.3575
            17  C1y C    28.6742  -17.6739
            18  O1a O    20.3859  -22.4591
            19  C1a C    23.9381  -19.0411
            20  C1a C    27.4901  -16.9903
            21  O1a O    26.3060  -16.3067
            22  C1c C    28.6742  -16.3066
            23  C1a C    27.8401  -15.0631
            24  C1b C    29.8634  -15.6230
            25  C1b C    31.0475  -16.3066
            26  C6a C    32.2316  -15.6230
            27  O6a O    33.4155  -16.3066
            28  O6a O    32.2316  -14.2234
BOND        31
            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    5  19 1 #Up
            23   12  20 1 #Up
            24   13  21 1 #Down
            25   17  22 1
            26   22  23 1 #Down
            27   22  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   26  28 2

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