KEGG   COMPOUND: C21076
Entry
C21076                      Compound                               

Name
Delta4-Dafachronic acid;
(25S),26-3-Keto-4-cholestenoic acid;
(25S)-Delta4-Dafachronic acid;
(25S)-3-Oxocholest-4-en-26-oate
Formula
C27H42O3
Exact mass
414.3134
Mol weight
414.6206
Structure
Reaction
Pathway
map00984  Steroid degradation
map01120  Microbial metabolism in diverse environments
map04212  Longevity regulating pathway - worm
Enzyme
1.14.15.29      6.2.1.42
Other DBs
PubChem: 295369338
ChEMBL: CHEMBL2387006
LinkDB
KCF data

ATOM        30
            1   C1x C    12.0959  -18.2101
            2   C5x C    12.0959  -19.5828
            3   C2x C    13.2846  -20.2692
            4   C2y C    14.4735  -19.5828
            5   C1z C    14.4735  -18.2101
            6   C1x C    13.2846  -17.5238
            7   C1x C    15.6623  -20.2692
            8   C1x C    16.8510  -19.5828
            9   C1y C    16.8510  -18.2101
            10  C1y C    15.6623  -17.5238
            11  C1y C    18.0399  -17.5238
            12  C1z C    18.0399  -16.1510
            13  C1x C    16.8510  -15.4647
            14  C1x C    15.6623  -16.1510
            15  O5x O    10.9071  -20.2692
            16  C1x C    20.4175  -17.5238
            17  C1x C    20.4175  -16.1510
            18  C1y C    19.2287  -15.4647
            19  C1c C    19.2287  -14.0920
            20  C1b C    20.4215  -13.4034
            21  C1b C    21.5956  -14.0814
            22  C1b C    22.7588  -13.4098
            23  C1c C    23.9274  -14.0847
            24  C6a C    25.0934  -13.4116
            25  C1a C    23.9274  -15.4644
            26  C1a C    18.0438  -13.4079
            27  C1a C    14.4735  -16.8374
            28  C1a C    18.0399  -14.7783
            29  O6a O    26.3391  -14.1306
            30  O6a O    25.0939  -12.0374
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    2  15 2
            18   11  16 1
            19   16  17 1
            20   18  17 1
            21   12  18 1
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   23  25 1 #Up
            29   19  26 1 #Down
            30    5  27 1 #Up
            31   12  28 1 #Up
            32   24  29 1
            33   24  30 2

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