KEGG   COMPOUND: C20839Help
Entry
C20839                      Compound                               

Name
(25R)-3-Oxocholest-4-en-26-oate;
3-Oxo-4-cholesten-26-oate;
3-Oxo-4-cholesten-26-oic acid
Formula
C27H42O3
Exact mass
414.3134
Mol weight
414.6206
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00984  Steroid degradation
map01120  Microbial metabolism in diverse environments
Enzyme
Other DBs
PubChem: 254741305
ChEMBL: CHEMBL1232254
PDB-CCD: DL4[PDBj]
KCF data Show

ATOM        30
            1   C1x C     8.7500  -18.1300
            2   C5x C     8.7500  -19.5300
            3   C2x C     9.9624  -20.2300
            4   C2y C    11.1749  -19.5300
            5   C1z C    11.1749  -18.1300
            6   C1x C     9.9624  -17.4300
            7   C1x C    12.3873  -20.2300
            8   C1x C    13.5997  -19.5300
            9   C1y C    13.5997  -18.1300
            10  C1y C    12.3873  -17.4300
            11  C1y C    14.8122  -17.4300
            12  C1z C    14.8122  -16.0300
            13  C1x C    13.5997  -15.3300
            14  C1x C    12.3873  -16.0300
            15  C1x C    17.2370  -17.4300
            16  C1x C    17.2370  -16.0300
            17  C1y C    16.0246  -15.3300
            18  O5x O     7.5376  -20.2300
            19  C1a C    11.1749  -16.7300
            20  C1a C    14.8122  -14.6300
            21  C1c C    16.0246  -13.9300
            22  C1b C    17.2411  -13.2277
            23  C1a C    14.8162  -13.2323
            24  C1b C    18.4386  -13.9192
            25  C1b C    19.6249  -13.2343
            26  C1c C    20.8167  -13.9226
            27  C6a C    22.0059  -13.2361
            28  C1a C    20.8167  -15.3297
            29  O6a O    23.1962  -13.9235
            30  O6a O    22.0061  -11.8302
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            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 2
            22    5  19 1 #Up
            23   12  20 1 #Up
            24   17  21 1
            25   21  22 1
            26   21  23 1 #Down
            27   22  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   26  28 1 #Down
            32   27  29 1
            33   27  30 2

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