COMPOUND: C21000
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Entry
C21000 Compound
Name
(9Z,12Z)-Hexadeca-9,12-dienoyl-CoA
Formula
C37H62N7O17P3S
Exact mass
1001.3136
Mol weight
1001.91
Structure
Mol file
KCF file
DB search
Reaction
R11044
R11643
Enzyme
1.14.19.6
1.14.19.13
Other DBs
PubChem:
254741458
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KCF data
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ATOM 65
1 C1b C 31.6400 -24.0800
2 C5a C 32.9000 -23.3800
3 S2a S 34.0900 -24.0800
4 C1b C 35.2800 -23.3800
5 C1b C 36.5400 -24.0800
6 N1b N 37.7300 -23.3800
7 C5a C 38.9200 -24.0800
8 C1b C 40.1800 -23.3800
9 C1b C 41.3700 -24.0800
10 N1b N 42.5600 -23.3800
11 C5a C 43.8200 -24.0800
12 C1c C 45.0100 -23.3800
13 C1d C 46.2000 -24.0800
14 C1b C 47.3900 -23.3800
15 O2b O 48.6500 -24.0800
16 O5a O 32.9000 -21.9800
17 O5a O 38.9200 -25.4800
18 O5a O 43.8200 -25.4800
19 O1a O 45.0100 -21.9800
20 C1a C 46.2000 -22.6800
21 C1a C 46.2000 -25.4800
22 P1b P 50.0500 -24.0800
23 O1c O 51.4500 -24.0800
24 O1c O 50.0500 -25.4800
25 C1y C 43.5400 -19.1100
26 C1y C 44.9400 -19.1100
27 C1y C 45.3600 -17.7800
28 O2x O 44.2400 -16.9400
29 C1y C 43.1200 -17.7800
30 C1b C 46.6900 -17.3600
31 O1a O 42.7000 -20.2300
32 O2b O 45.7800 -20.2300
33 P1b P 47.1800 -20.2300
34 O1c O 47.1800 -18.8300
35 O1c O 48.5800 -20.2300
36 O1c O 47.1800 -21.6300
37 C8y C 38.9900 -15.9600
38 C8y C 38.9900 -17.3600
39 N4y N 41.4400 -17.3600
40 C8x C 41.4400 -15.9600
41 N5x N 40.1800 -15.2600
42 C8y C 37.8000 -15.2600
43 N5x N 36.5400 -15.9600
44 C8x C 36.5400 -17.3600
45 N5x N 37.8000 -18.0600
46 N1a N 37.8000 -13.8600
47 O2b O 48.6500 -17.7800
48 P1b P 50.0500 -17.7800
49 O1c O 50.0500 -16.3800
50 O1c O 51.4500 -17.7800
51 O2c O 50.0500 -21.0000
52 C1b C 30.4500 -23.3800
53 C1b C 29.1900 -24.0800
54 C1b C 28.0000 -23.3800
55 C1b C 26.8100 -24.0800
56 C1b C 25.5500 -23.3800
57 C1b C 24.3600 -24.0800
58 C2b C 23.1700 -23.3800
59 C2b C 21.4900 -23.3800
60 C1b C 20.3000 -24.0800
61 C2b C 19.0819 -23.3899
62 C2b C 17.6819 -23.3899
63 C1b C 16.4695 -24.0899
64 C1b C 15.2382 -23.3790
65 C1a C 14.0418 -24.0699
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 2
62 59 60 1
63 60 61 1
64 61 62 2
65 62 63 1
66 63 64 1
67 64 65 1
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