COMPOUND: C16468
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Entry
C16468 Compound
Name
(2E)-5-Methylhexa-2,4-dienoyl-CoA
Formula
C28H44N7O17P3S
Exact mass
875.1727
Mol weight
875.67
Structure
Mol file
KCF file
DB search
Reaction
R08092
R08093
Pathway
map00907
Pinene, camphor and geraniol degradation
map01120
Microbial metabolism in diverse environments
Enzyme
1.3.99.-
4.2.1.17
Other DBs
PubChem:
47205764
NIKKAJI:
J2.802.633A
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KCF data
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ATOM 56
1 C2b C 11.8300 -21.0700
2 C2b C 10.6400 -20.3700
3 C2b C 9.3800 -21.0700
4 C2c C 8.1900 -20.3700
5 C1a C 7.0000 -21.0700
6 C1a C 8.1900 -18.9700
7 C5a C 13.0900 -20.3700
8 S2a S 14.2800 -21.0700
9 C1b C 15.4700 -20.3700
10 C1b C 16.7300 -21.0700
11 N1b N 17.9200 -20.3700
12 C5a C 19.1100 -21.0700
13 C1b C 20.3700 -20.3700
14 C1b C 21.5600 -21.0700
15 N1b N 22.7500 -20.3700
16 C5a C 24.0100 -21.0700
17 C1c C 25.2000 -20.3700
18 C1d C 26.3900 -21.0700
19 C1b C 27.5800 -20.3700
20 O2b O 28.8400 -21.0700
21 O5a O 13.0900 -18.9700
22 O5a O 19.1100 -22.4700
23 O5a O 24.0100 -22.4700
24 O1a O 25.2000 -18.9700
25 C1a C 26.3900 -19.6700
26 C1a C 26.3900 -22.4700
27 P1b P 30.2400 -21.0700
28 O1c O 31.6400 -21.0700
29 O1c O 30.2400 -22.4700
30 C1y C 23.7300 -16.1000
31 C1y C 25.1300 -16.1000
32 C1y C 25.5500 -14.7700
33 O2x O 24.4300 -13.9300
34 C1y C 23.3100 -14.7700
35 C1b C 26.8800 -14.3500
36 O1a O 22.8900 -17.2200
37 O2b O 25.9700 -17.2200
38 P1b P 27.3700 -17.2200
39 O1c O 27.3700 -15.8200
40 O1c O 28.7700 -17.2200
41 O1c O 27.3700 -18.6200
42 C8y C 19.1800 -12.9500
43 C8y C 19.1800 -14.3500
44 N4y N 21.6300 -14.3500
45 C8x C 21.6300 -12.9500
46 N5x N 20.3700 -12.2500
47 C8y C 17.9900 -12.2500
48 N5x N 16.7300 -12.9500
49 C8x C 16.7300 -14.3500
50 N5x N 17.9900 -15.0500
51 N1a N 17.9900 -10.8500
52 O2b O 28.8400 -14.7700
53 P1b P 30.2400 -14.7700
54 O1c O 30.2400 -13.3700
55 O1c O 31.6400 -14.7700
56 O2c O 30.2400 -17.9900
BOND 58
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 4 6 1
6 1 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 15 16 1
16 16 17 1
17 17 18 1
18 18 19 1
19 19 20 1
20 7 21 2
21 12 22 2
22 16 23 2
23 17 24 1 #Down
24 18 25 1
25 18 26 1
26 20 27 1
27 27 28 2
28 27 29 1
29 30 31 1
30 31 32 1
31 32 33 1
32 33 34 1
33 30 34 1
34 32 35 1 #Down
35 30 36 1 #Up
36 31 37 1 #Up
37 37 38 1
38 38 39 1
39 38 40 1
40 38 41 2
41 42 43 2
42 43 44 1
43 44 45 1
44 45 46 2
45 42 46 1
46 42 47 1
47 47 48 2
48 48 49 1
49 49 50 2
50 43 50 1
51 47 51 1
52 34 44 1 #Down
53 35 52 1
54 52 53 1
55 53 54 1
56 53 55 2
57 53 56 1
58 27 56 1
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