| Entry |
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| Name |
2-Methylacetoacetyl-CoA;
2-Methyl-3-acetoacetyl-CoA
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| Formula |
C26H42N7O18P3S
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| Exact mass |
865.1520
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| Mol weight |
865.64
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| Structure |
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| Reaction |
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| Pathway |
| map00280 | Valine, leucine and isoleucine degradation |
| map01110 | Biosynthesis of secondary metabolites |
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| Enzyme |
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| Brite |
Lipids [BR:br08002]
FA Fatty acyls
FA07 Fatty esters
FA0705 Fatty acyl CoAs
C03344 2-Methylacetoacetyl-CoA
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| Other DBs |
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| KCF data |
ATOM 55
1 C1c C 9.8924 -19.1100
2 C5a C 11.1049 -18.4100
3 S2a S 12.3173 -19.1100
4 C1b C 13.5297 -18.4100
5 C1b C 14.7422 -19.1100
6 N1b N 15.9546 -18.4100
7 C5a C 17.1670 -19.1100
8 C1b C 18.3795 -18.4100
9 C1b C 19.5919 -19.1100
10 N1b N 20.8044 -18.4100
11 C5a C 22.0168 -19.1100
12 C1c C 23.2292 -18.4100
13 C1d C 24.4417 -19.1100
14 C1b C 25.6541 -18.4100
15 O2b O 26.8665 -19.1100
16 O5a O 11.1049 -17.0102
17 O5a O 17.1670 -20.5099
18 O5a O 22.0168 -20.5096
19 O1a O 23.2292 -17.0100
20 C1a C 24.4417 -17.7100
21 C1a C 24.4417 -20.5100
22 P1b P 28.2665 -19.1100
23 O1c O 29.6665 -19.1100
24 O1c O 28.2665 -20.5100
25 C1y C 21.7700 -14.1400
26 C1y C 23.1700 -14.1400
27 C1y C 23.6026 -12.8085
28 O2x O 22.4700 -11.9856
29 C1y C 21.3374 -12.8085
30 C1b C 24.9222 -12.3797
31 O1a O 20.9471 -15.2726
32 O2b O 23.9929 -15.2726
33 P1b P 25.3929 -15.2726
34 O1c O 25.3929 -13.8726
35 O1c O 26.7929 -15.2726
36 O1c O 25.3929 -16.6726
37 C8y C 17.2200 -10.9900
38 C8y C 17.2200 -12.3900
39 N4y N 19.6449 -12.3900
40 C8x C 19.6449 -10.9900
41 N5x N 18.4324 -10.2900
42 C8y C 16.0076 -10.2900
43 N5x N 14.7951 -10.9900
44 C8x C 14.7951 -12.3900
45 N5x N 16.0076 -13.0900
46 N1a N 16.0076 -8.8902
47 O2b O 26.9045 -12.8120
48 P1b P 28.3045 -12.8120
49 O1c O 28.3045 -11.4120
50 O1c O 29.7045 -12.8120
51 O2c O 28.3045 -16.0320
52 C5a C 8.6576 -18.4100
53 C1a C 7.4451 -19.1100
54 C1a C 9.8979 -20.5097
55 O5a O 8.6520 -17.0103
BOND 57
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 1 54 1
57 52 55 2
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