KEGG   COMPOUND: C17337
Entry
C17337                      Compound                               

Name
7alpha-Hydroxy-3-oxo-4-cholestenoate
Formula
C27H42O4
Exact mass
430.3083
Mol weight
430.62
Structure
Reaction
Pathway
map00120  Primary bile acid biosynthesis
Enzyme
Other DBs
CAS: 115538-85-7
PubChem: 96023698
NIKKAJI: J676.107K
KCF data

ATOM        31
            1   C5x C    22.7500  -25.7600
            2   C2x C    23.8000  -26.4600
            3   C2y C    25.0600  -25.7600
            4   C1z C    25.0600  -24.3600
            5   C1x C    23.8000  -23.6600
            6   C1x C    22.7500  -24.3600
            7   C1x C    26.2500  -26.4600
            8   C1y C    27.4400  -25.7600
            9   C1y C    27.4400  -24.3600
            10  C1y C    26.2500  -23.6600
            11  C1y C    28.6300  -23.6600
            12  C1z C    28.6300  -22.3300
            13  C1x C    27.4400  -21.7000
            14  C1x C    26.2500  -22.3300
            15  C1x C    31.0100  -23.6600
            16  C1x C    31.0100  -22.3300
            17  C1y C    29.8200  -21.7000
            18  C1a C    28.7000  -20.7900
            19  C1c C    29.8200  -20.3700
            20  C1b C    31.0100  -19.6700
            21  C1a C    25.0600  -23.0300
            22  C1b C    32.2000  -20.3700
            23  C1b C    33.3900  -19.6700
            24  C1c C    34.5800  -20.3700
            25  C1a C    28.8400  -19.3900
            26  C6a C    35.7000  -19.6700
            27  C1a C    34.5800  -21.7000
            28  O1a O    28.6300  -26.4600
            29  O5x O    21.5600  -26.4600
            30  O6a O    36.9600  -20.3000
            31  O6a O    35.6336  -18.2716
BOND        34
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    4  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   12  18 1 #Up
            22   17  19 1
            23   19  20 1
            24    4  21 1 #Up
            25   20  22 1
            26   22  23 1
            27   23  24 1
            28   19  25 1 #Down
            29   24  26 1
            30   24  27 1
            31    8  28 1 #Down
            32    1  29 2
            33   26  30 1
            34   26  31 2

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