| Entry |
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| Name |
3-Oxostearoyl-CoA;
3-Oxooctadecanoyl-CoA;
beta-Ketostearoyl-CoA;
3-Ketostearoyl-CoA
|
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| Formula |
C39H68N7O18P3S
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| Exact mass |
1047.3554
|
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| Mol weight |
1047.98
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| Structure |
|
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| Reaction |
|
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| Pathway |
|
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| Enzyme |
|
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| Brite |
Lipids [BR:br08002]
FA Fatty acyls
FA07 Fatty esters
FA0705 Fatty acyl CoAs
C16216 3-Oxooctadecanoyl-CoA
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| Other DBs |
|
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| LinkDB |
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| KCF data |
ATOM 68
1 C1b C 20.7200 -21.0700
2 C5a C 19.5300 -20.3700
3 C1b C 18.3400 -21.0700
4 C1b C 17.1500 -20.3700
5 C1b C 15.9600 -21.0700
6 C1b C 14.7700 -20.3700
7 C1b C 13.5800 -21.0700
8 C1b C 12.3900 -20.3700
9 C1b C 11.2000 -21.0700
10 C1b C 10.0100 -20.3700
11 C1b C 8.8200 -21.0700
12 C1b C 7.6300 -20.3700
13 C1b C 6.4400 -21.0700
14 O5a O 19.5300 -18.9700
15 C1b C 5.2500 -20.3700
16 C1b C 4.1300 -21.0700
17 C1b C 2.9400 -20.3700
18 C1a C 1.7500 -21.0700
19 C5a C 21.9800 -20.3700
20 S2a S 23.1700 -21.0700
21 C1b C 24.3600 -20.3700
22 C1b C 25.6200 -21.0700
23 N1b N 26.8100 -20.3700
24 C5a C 28.0000 -21.0700
25 C1b C 29.2600 -20.3700
26 C1b C 30.4500 -21.0700
27 N1b N 31.6400 -20.3700
28 C5a C 32.9000 -21.0700
29 C1c C 34.0900 -20.3700
30 C1d C 35.2800 -21.0700
31 C1b C 36.4700 -20.3700
32 O2b O 37.7300 -21.0700
33 O5a O 21.9800 -18.9700
34 O5a O 28.0000 -22.4700
35 O5a O 32.9000 -22.4700
36 O1a O 34.0900 -18.9700
37 C1a C 35.2800 -19.6700
38 C1a C 35.2800 -22.4700
39 P1b P 39.1300 -21.0700
40 O1c O 40.5300 -21.0700
41 O1c O 39.1300 -22.4700
42 C1y C 32.6200 -16.1000
43 C1y C 34.0200 -16.1000
44 C1y C 34.4400 -14.7700
45 O2x O 33.3200 -13.9300
46 C1y C 32.2000 -14.7700
47 C1b C 35.7700 -14.3500
48 O1a O 31.7800 -17.2200
49 O2b O 34.8600 -17.2200
50 P1b P 36.2600 -17.2200
51 O1c O 36.2600 -15.8200
52 O1c O 37.6600 -17.2200
53 O1c O 36.2600 -18.6200
54 C8y C 28.0700 -12.9500
55 C8y C 28.0700 -14.3500
56 N4y N 30.5200 -14.3500
57 C8x C 30.5200 -12.9500
58 N5x N 29.2600 -12.2500
59 C8y C 26.8800 -12.2500
60 N5x N 25.6200 -12.9500
61 C8x C 25.6200 -14.3500
62 N5x N 26.8800 -15.0500
63 N1a N 26.8800 -10.8500
64 O2b O 37.7300 -14.7700
65 P1b P 39.1300 -14.7700
66 O1c O 39.1300 -13.3700
67 O1c O 40.5300 -14.7700
68 O2c O 39.1300 -17.9900
BOND 70
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 2 14 2
14 13 15 1
15 15 16 1
16 16 17 1
17 17 18 1
18 1 19 1
19 19 20 1
20 20 21 1
21 21 22 1
22 22 23 1
23 23 24 1
24 24 25 1
25 25 26 1
26 26 27 1
27 27 28 1
28 28 29 1
29 29 30 1
30 30 31 1
31 31 32 1
32 19 33 2
33 24 34 2
34 28 35 2
35 29 36 1 #Down
36 30 37 1
37 30 38 1
38 32 39 1
39 39 40 2
40 39 41 1
41 42 43 1
42 43 44 1
43 44 45 1
44 45 46 1
45 42 46 1
46 44 47 1 #Down
47 42 48 1 #Up
48 43 49 1 #Up
49 49 50 1
50 50 51 1
51 50 52 1
52 50 53 2
53 54 55 2
54 55 56 1
55 56 57 1
56 57 58 2
57 54 58 1
58 54 59 1
59 59 60 2
60 60 61 1
61 61 62 2
62 55 62 1
63 59 63 1
64 46 56 1 #Down
65 47 64 1
66 64 65 1
67 65 66 1
68 65 67 2
69 65 68 1
70 39 68 1
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