Entry |
|
Name |
2-Methylbut-2-enoyl-CoA;
trans-2-Methylbut-2-enoyl-CoA;
(E)-2-Methylbut-2-enoyl-CoA;
Tiglyl-CoA;
(E)-2-Methylcrotonoyl-CoA;
Methylcrotonoyl-CoA;
Methylcrotonyl-CoA;
Tigloyl-CoA;
2-Methylcrotanoyl-CoA
|
Formula |
C26H42N7O17P3S
|
Exact mass |
849.1571
|
Mol weight |
849.64
|
Structure |
|
Reaction |
|
Pathway |
map00280 | Valine, leucine and isoleucine degradation |
map01110 | Biosynthesis of secondary metabolites |
|
Enzyme |
|
Brite |
Lipids [BR:br08002]
FA Fatty acyls
FA07 Fatty esters
FA0705 Fatty acyl CoAs
C03345 (E)-2-Methylbut-2-enoyl-CoA
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 54
1 C2c C 10.1724 -19.0400
2 C5a C 11.3849 -18.3400
3 S2a S 12.5973 -19.0400
4 C1b C 13.8097 -18.3400
5 C1b C 15.0222 -19.0400
6 N1b N 16.2346 -18.3400
7 C5a C 17.4470 -19.0400
8 C1b C 18.6595 -18.3400
9 C1b C 19.8719 -19.0400
10 N1b N 21.0844 -18.3400
11 C5a C 22.2968 -19.0400
12 C1c C 23.5092 -18.3400
13 C1d C 24.7217 -19.0400
14 C1b C 25.9341 -18.3400
15 O2b O 27.1465 -19.0400
16 O5a O 11.3849 -16.9402
17 O5a O 17.4470 -20.4399
18 O5a O 22.2968 -20.4396
19 O1a O 23.5092 -16.9400
20 C1a C 24.7217 -17.6400
21 C1a C 24.7217 -20.4400
22 P1b P 28.5465 -19.0400
23 O1c O 29.9465 -19.0400
24 O1c O 28.5465 -20.4400
25 C1y C 22.0500 -14.0700
26 C1y C 23.4500 -14.0700
27 C1y C 23.8826 -12.7385
28 O2x O 22.7500 -11.9156
29 C1y C 21.6174 -12.7385
30 C1b C 25.2022 -12.3097
31 O1a O 21.2271 -15.2026
32 O2b O 24.2729 -15.2026
33 P1b P 25.6729 -15.2026
34 O1c O 25.6729 -13.8026
35 O1c O 27.0729 -15.2026
36 O1c O 25.6729 -16.6026
37 C8y C 17.5000 -10.9200
38 C8y C 17.5000 -12.3200
39 N4y N 19.9249 -12.3200
40 C8x C 19.9249 -10.9200
41 N5x N 18.7124 -10.2200
42 C8y C 16.2876 -10.2200
43 N5x N 15.0751 -10.9200
44 C8x C 15.0751 -12.3200
45 N5x N 16.2876 -13.0200
46 N1a N 16.2876 -8.8202
47 O2b O 27.1845 -12.7420
48 P1b P 28.5845 -12.7420
49 O1c O 28.5845 -11.3420
50 O1c O 29.9845 -12.7420
51 O2c O 28.5845 -15.9620
52 C2b C 8.9376 -18.3400
53 C1a C 7.7251 -19.0400
54 C1a C 10.1779 -20.4397
BOND 56
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 2
55 52 53 1
56 1 54 1
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