 | | COMPOUND: C16327 | |
| Entry |
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| Name |
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| Formula |
C39H64N7O18P3S
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| Exact mass |
1043.3241
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| Mol weight |
1043.9478
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| Structure |
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| Reaction |
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| Pathway |
| map00592 | alpha-Linolenic acid metabolism |
| map01110 | Biosynthesis of secondary metabolites |
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| Module |
| M00113 | Jasmonic acid biosynthesis |
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| Enzyme |
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| Other DBs |
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| KCF data |
ATOM 68
1 C1y C 14.2800 -23.3100
2 C1y C 14.3500 -21.9100
3 C1x C 12.9500 -23.7300
4 C1b C 15.5400 -24.0800
5 C5x C 13.0200 -21.4900
6 C1b C 15.6800 -20.9300
7 C1x C 12.1800 -22.6100
8 C1b C 16.7300 -23.3800
9 O5x O 12.6000 -20.1600
10 C2b C 16.8700 -21.6300
11 C1b C 17.9200 -24.0800
12 C2b C 18.2700 -21.6300
13 C1b C 19.1800 -23.3800
14 C1b C 19.5300 -20.9300
15 C1b C 20.3700 -24.0800
16 C1a C 20.7200 -21.6300
17 C1b C 21.5600 -23.3800
18 C1b C 22.7500 -24.1500
19 C5a C 24.0100 -23.4500
20 S2a S 25.2000 -24.1500
21 C1b C 26.3900 -23.4500
22 C1b C 27.6500 -24.1500
23 N1b N 28.8400 -23.4500
24 C5a C 30.0300 -24.1500
25 C1b C 31.2900 -23.4500
26 C1b C 32.4800 -24.1500
27 N1b N 33.6700 -23.4500
28 C5a C 34.9300 -24.1500
29 C1c C 36.1200 -23.4500
30 C1d C 37.3100 -24.1500
31 C1b C 38.5000 -23.4500
32 O2b O 39.7600 -24.1500
33 O5a O 24.0100 -22.0500
34 O5a O 30.0300 -25.5500
35 O5a O 34.9300 -25.5500
36 O1a O 36.1200 -22.0500
37 C1a C 37.3100 -22.7500
38 C1a C 37.3100 -25.5500
39 P1b P 41.1600 -24.1500
40 O1c O 42.5600 -24.1500
41 O1c O 41.1600 -25.5500
42 C1y C 34.6500 -19.1800
43 C1y C 36.0500 -19.1800
44 C1y C 36.4700 -17.8500
45 O2x O 35.3500 -17.0100
46 C1y C 34.2300 -17.8500
47 C1b C 37.8000 -17.4300
48 O1a O 33.8100 -20.3000
49 O2b O 36.8900 -20.3000
50 P1b P 38.2900 -20.3000
51 O1c O 38.2900 -18.9000
52 O1c O 39.6900 -20.3000
53 O1c O 38.2900 -21.7000
54 C8y C 30.1000 -16.0300
55 C8y C 30.1000 -17.4300
56 N4y N 32.5500 -17.4300
57 C8x C 32.5500 -16.0300
58 N5x N 31.2900 -15.3300
59 C8y C 28.9100 -15.3300
60 N5x N 27.6500 -16.0300
61 C8x C 27.6500 -17.4300
62 N5x N 28.9100 -18.1300
63 N1a N 28.9100 -13.9300
64 O2b O 39.7600 -17.8500
65 P1b P 41.1600 -17.8500
66 O1c O 41.1600 -16.4500
67 O1c O 42.5600 -17.8500
68 O2c O 41.1600 -21.0700
BOND 71
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 1
5 2 6 1 #Up
6 3 7 1
7 4 8 1
8 5 9 2
9 6 10 1
10 8 11 1
11 10 12 2
12 11 13 1
13 12 14 1
14 13 15 1
15 14 16 1
16 15 17 1
17 17 18 1
18 5 7 1
19 18 19 1
20 19 20 1
21 20 21 1
22 21 22 1
23 22 23 1
24 23 24 1
25 24 25 1
26 25 26 1
27 26 27 1
28 27 28 1
29 28 29 1
30 29 30 1
31 30 31 1
32 31 32 1
33 19 33 2
34 24 34 2
35 28 35 2
36 29 36 1 #Down
37 30 37 1
38 30 38 1
39 32 39 1
40 39 40 2
41 39 41 1
42 42 43 1
43 43 44 1
44 44 45 1
45 45 46 1
46 42 46 1
47 44 47 1 #Down
48 42 48 1 #Up
49 43 49 1 #Up
50 49 50 1
51 50 51 1
52 50 52 1
53 50 53 2
54 54 55 2
55 55 56 1
56 56 57 1
57 57 58 2
58 54 58 1
59 54 59 1
60 59 60 2
61 60 61 1
62 61 62 2
63 55 62 1
64 59 63 1
65 46 56 1 #Down
66 47 64 1
67 64 65 1
68 65 66 1
69 65 67 2
70 65 68 1
71 39 68 1
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