COMPOUND: C21469
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Entry
C21469 Compound
Name
7alpha,12alpha-Dihydroxy-3-oxochol-4-en-24-oyl-CoA
Formula
C45H70N7O20P3S
Exact mass
1153.3609
Mol weight
1154.0585
Structure
Mol file
KCF file
DB search
Reaction
R11565
R12109
Enzyme
1.3.1.115
4.2.1.106
Other DBs
PubChem:
329970421
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KCF data
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ATOM 76
1 C1x C 5.2785 -21.8508
2 C5x C 5.2785 -23.1749
3 C2x C 6.4251 -23.8369
4 C2y C 7.5719 -23.1749
5 C1z C 7.5719 -21.8508
6 C1x C 6.4251 -21.1887
7 C1x C 8.7186 -23.8369
8 C1y C 9.8653 -23.1749
9 C1y C 9.8653 -21.8508
10 C1y C 8.7186 -21.1887
11 C1y C 11.0121 -21.1887
12 C1z C 11.0121 -19.8647
13 C1y C 9.8653 -19.2026
14 C1x C 8.7186 -19.8647
15 C1x C 13.3053 -21.1887
16 C1x C 13.3053 -19.8647
17 C1y C 12.1587 -19.2026
18 O5x O 4.1318 -23.8369
19 O1a O 10.9980 -23.8289
20 O1a O 9.8653 -17.8786
21 C1a C 7.5719 -20.5266
22 C1a C 11.0121 -18.5406
23 C1b C 14.4359 -17.4813
24 C5a C 15.5827 -16.8192
25 S2a S 16.7294 -17.4813
26 C1b C 17.8761 -16.8192
27 C1b C 19.0229 -17.4813
28 N1b N 20.1694 -16.8192
29 C5a C 21.3161 -17.4813
30 C1b C 22.4629 -16.8192
31 C1b C 23.6096 -17.4813
32 N1b N 24.7564 -16.8192
33 C5a C 25.9030 -17.4813
34 C1c C 27.0497 -16.8192
35 C1d C 28.1964 -17.4813
36 C1b C 29.3431 -16.8192
37 O2b O 30.4898 -17.4813
38 O5a O 15.5827 -15.4953
39 O5a O 21.3161 -18.8053
40 O5a O 25.9030 -18.8050
41 O1a O 27.0497 -15.4951
42 C1a C 28.1964 -16.1572
43 C1a C 28.1964 -18.8054
44 P1b P 31.8139 -17.4813
45 O1c O 33.1380 -17.4813
46 O1c O 31.8139 -18.8054
47 C1y C 25.6696 -12.7807
48 C1y C 26.9937 -12.7807
49 C1y C 27.4029 -11.5214
50 O2x O 26.3317 -10.7431
51 C1y C 25.2605 -11.5214
52 C1b C 28.6509 -11.1159
53 O1a O 24.8913 -13.8519
54 O2b O 27.7720 -13.8519
55 P1b P 29.0961 -13.8519
56 O1c O 29.0961 -12.5278
57 O1c O 30.4202 -13.8519
58 O1c O 29.0961 -15.1760
59 C8y C 21.3663 -9.8015
60 C8y C 21.3663 -11.1256
61 N4y N 23.6597 -11.1256
62 C8x C 23.6597 -9.8015
63 N5x N 22.5129 -9.1395
64 C8y C 20.2196 -9.1395
65 N5x N 19.0729 -9.8015
66 C8x C 19.0729 -11.1256
67 N5x N 20.2196 -11.7877
68 N1a N 20.2196 -7.8155
69 O2b O 30.5257 -11.5248
70 P1b P 31.8498 -11.5248
71 O1c O 31.8498 -10.2006
72 O1c O 33.1739 -11.5248
73 O2c O 31.8498 -14.5701
74 C1b C 13.2735 -16.8100
75 C1c C 12.2046 -17.4674
76 C1a C 11.0159 -16.4713
BOND 82
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 8 19 1 #Down
23 13 20 1 #Down
24 5 21 1 #Up
25 12 22 1 #Up
26 23 24 1
27 24 25 1
28 25 26 1
29 26 27 1
30 27 28 1
31 28 29 1
32 29 30 1
33 30 31 1
34 31 32 1
35 32 33 1
36 33 34 1
37 34 35 1
38 35 36 1
39 36 37 1
40 24 38 2
41 29 39 2
42 33 40 2
43 34 41 1 #Down
44 35 42 1
45 35 43 1
46 37 44 1
47 44 45 2
48 44 46 1
49 47 48 1
50 48 49 1
51 49 50 1
52 50 51 1
53 47 51 1
54 49 52 1 #Down
55 47 53 1 #Up
56 48 54 1 #Up
57 54 55 1
58 55 56 1
59 55 57 1
60 55 58 2
61 59 60 2
62 60 61 1
63 61 62 1
64 62 63 2
65 59 63 1
66 59 64 1
67 64 65 2
68 65 66 1
69 66 67 2
70 60 67 1
71 64 68 1
72 51 61 1 #Down
73 52 69 1
74 69 70 1
75 70 71 1
76 70 72 2
77 70 73 1
78 44 73 1
79 23 74 1
80 74 75 1
81 75 76 1 #Down
82 17 75 1
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