COMPOUND: C20999
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Entry
C20999 Compound
Name
(10E,12Z)-Hexadeca-10,12-dienoyl-CoA
Formula
C37H62N7O17P3S
Exact mass
1001.3136
Mol weight
1001.91
Structure
Mol file
KCF file
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Reaction
R11004
Enzyme
1.14.19.15
Other DBs
PubChem:
254741457
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KCF data
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ATOM 65
1 C1b C 38.4524 -24.5000
2 C5a C 39.6649 -23.8000
3 S2a S 40.8773 -24.5000
4 C1b C 42.0897 -23.8000
5 C1b C 43.3022 -24.5000
6 N1b N 44.5146 -23.8000
7 C5a C 45.7270 -24.5000
8 C1b C 46.9395 -23.8000
9 C1b C 48.1519 -24.5000
10 N1b N 49.3644 -23.8000
11 C5a C 50.5768 -24.5000
12 C1c C 51.7892 -23.8000
13 C1d C 53.0017 -24.5000
14 C1b C 54.2141 -23.8000
15 O2b O 55.4265 -24.5000
16 O5a O 39.6649 -22.4002
17 O5a O 45.7270 -25.8999
18 O5a O 50.5768 -25.8996
19 O1a O 51.7892 -22.4000
20 C1a C 53.0017 -23.1000
21 C1a C 53.0017 -25.9000
22 P1b P 56.8265 -24.5000
23 O1c O 58.2265 -24.5000
24 O1c O 56.8265 -25.9000
25 C1y C 50.3300 -19.5300
26 C1y C 51.7300 -19.5300
27 C1y C 52.1626 -18.1985
28 O2x O 51.0300 -17.3756
29 C1y C 49.8974 -18.1985
30 C1b C 53.4822 -17.7697
31 O1a O 49.5071 -20.6626
32 O2b O 52.5529 -20.6626
33 P1b P 53.9529 -20.6626
34 O1c O 53.9529 -19.2626
35 O1c O 55.3529 -20.6626
36 O1c O 53.9529 -22.0626
37 C8y C 45.7800 -16.3800
38 C8y C 45.7800 -17.7800
39 N4y N 48.2049 -17.7800
40 C8x C 48.2049 -16.3800
41 N5x N 46.9924 -15.6800
42 C8y C 44.5676 -15.6800
43 N5x N 43.3551 -16.3800
44 C8x C 43.3551 -17.7800
45 N5x N 44.5676 -18.4800
46 N1a N 44.5676 -14.2802
47 O2b O 55.4645 -18.2020
48 P1b P 56.8645 -18.2020
49 O1c O 56.8645 -16.8020
50 O1c O 58.2645 -18.2020
51 O2c O 56.8645 -21.4220
52 C1b C 37.2176 -23.8000
53 C1b C 36.0051 -24.5000
54 C1b C 34.7927 -23.8000
55 C1b C 33.5803 -24.5000
56 C1b C 32.3678 -23.8000
57 C1b C 31.1554 -24.5000
58 C1b C 29.9430 -23.8000
59 C2b C 28.7305 -24.5000
60 C2b C 27.5181 -23.8000
61 C2b C 26.2996 -24.5035
62 C2b C 24.8996 -24.5035
63 C1b C 23.6872 -23.8035
64 C1b C 22.4561 -24.5146
65 C1a C 21.2478 -23.8172
BOND 67
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 6 7 1
7 7 8 1
8 8 9 1
9 9 10 1
10 10 11 1
11 11 12 1
12 12 13 1
13 13 14 1
14 14 15 1
15 2 16 2
16 7 17 2
17 11 18 2
18 12 19 1 #Down
19 13 20 1
20 13 21 1
21 15 22 1
22 22 23 2
23 22 24 1
24 25 26 1
25 26 27 1
26 27 28 1
27 28 29 1
28 25 29 1
29 27 30 1 #Down
30 25 31 1 #Up
31 26 32 1 #Up
32 32 33 1
33 33 34 1
34 33 35 1
35 33 36 2
36 37 38 2
37 38 39 1
38 39 40 1
39 40 41 2
40 37 41 1
41 37 42 1
42 42 43 2
43 43 44 1
44 44 45 2
45 38 45 1
46 42 46 1
47 29 39 1 #Down
48 30 47 1
49 47 48 1
50 48 49 1
51 48 50 2
52 48 51 1
53 22 51 1
54 1 52 1
55 52 53 1
56 53 54 1
57 54 55 1
58 55 56 1
59 56 57 1
60 57 58 1
61 58 59 1
62 59 60 2
63 60 61 1
64 61 62 2
65 62 63 1
66 63 64 1
67 64 65 1
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