KEGG   COMPOUND: C17667
Entry
C17667                      Compound                               

Name
Avicholate;
Avicholic acid
Formula
C24H40O5
Exact mass
408.2876
Mol weight
408.5714
Structure
Pathway
map00121  Secondary bile acid biosynthesis
Other DBs
PubChem: 96024010
ChEBI: 81261
ChEMBL: CHEMBL2079384
NIKKAJI: J1.772.832F
KCF data

ATOM        29
            1   C1x C    21.6719  -20.3413
            2   C1y C    21.6719  -21.7396
            3   C1x C    22.8605  -22.4388
            4   C1y C    24.0491  -21.7396
            5   C1z C    24.0491  -20.3413
            6   C1x C    22.8605  -19.7120
            7   C1x C    25.1678  -22.4388
            8   C1y C    26.2865  -21.7396
            9   C1y C    26.2865  -20.3413
            10  C1y C    25.1678  -19.7120
            11  C1y C    27.4751  -19.7120
            12  C1z C    27.4751  -18.3136
            13  C1x C    26.2865  -17.6145
            14  C1x C    25.1678  -18.3136
            15  C1x C    29.8524  -19.7120
            16  C1y C    29.8524  -18.3136
            17  C1y C    28.7336  -17.6145
            18  C1c C    28.7336  -16.3559
            19  C1b C    29.8524  -15.6567
            20  C1b C    31.0409  -16.3559
            21  C6a C    32.2295  -15.6567
            22  O6a O    33.3482  -16.3559
            23  C1a C    24.0491  -19.0128
            24  C1a C    27.4751  -16.9851
            25  O6a O    32.2295  -14.3283
            26  O1a O    27.4751  -22.4388
            27  O1a O    20.4832  -22.4388
            28  O1a O    31.0754  -17.6357
            29  C1a C    27.4943  -15.6685
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
            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 #Down
            31   16  28 1 #Down
            32   18  29 1 #Down

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