KEGG   COMPOUND: C17660
Entry
C17660                      Compound                               

Name
Isochenodeoxycholate;
Isochenodeoxycholic acid;
3beta,7alpha-Dihydroxy-5beta-cholanic acid
Formula
C24H40O4
Exact mass
392.2927
Mol weight
392.572
Structure
Pathway
map00121  Secondary bile acid biosynthesis
Other DBs
CAS: 566-24-5
PubChem: 96024003
ChEBI: 88102
ChEMBL: CHEMBL3342076
NIKKAJI: J21.478G
KCF data

ATOM        28
            1   C1x C    21.6421  -20.3784
            2   C1y C    21.6421  -21.7709
            3   C1x C    22.8256  -22.4671
            4   C1y C    24.0093  -21.7709
            5   C1z C    24.0093  -20.3784
            6   C1x C    22.8256  -19.7518
            7   C1x C    25.1930  -22.4671
            8   C1y C    26.3069  -21.7709
            9   C1y C    26.3069  -20.3784
            10  C1y C    25.1930  -19.7518
            11  C1y C    27.4907  -19.7518
            12  C1z C    27.4907  -18.3593
            13  C1x C    26.3069  -17.6631
            14  C1x C    25.1930  -18.3593
            15  C1x C    29.7882  -19.7518
            16  C1x C    29.7882  -18.3593
            17  C1y C    28.6742  -17.6631
            18  C1c C    28.6742  -16.3401
            19  C1b C    29.7882  -15.6439
            20  C1b C    30.9719  -16.3401
            21  C6a C    32.1555  -15.6439
            22  O6a O    33.3391  -16.3401
            23  C1a C    24.0093  -19.0555
            24  C1a C    27.4907  -17.0364
            25  O6a O    32.1555  -14.3210
            26  O1a O    27.5248  -22.4459
            27  O1a O    20.4146  -22.4734
            28  C1a C    27.4573  -15.6653
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   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 #Up
            31   18  28 1 #Down

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