COMPOUND: C21939
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Entry
C21939 Compound
Name
(5Z,8Z,11Z)-Icosatrienoyl-CoA;
(5Z,8Z,11Z)-Eicosatrienoyl-CoA;
5Z,8Z,11Z-Eicosatrienoyl-CoA
Formula
C41H68N7O17P3S
Exact mass
1055.3605
Mol weight
1056.00
Structure
Mol file
KCF file
DB search
Reaction
R12169
Pathway
map01040
Biosynthesis of unsaturated fatty acids
map01212
Fatty acid metabolism
Enzyme
1.14.19.44
Brite
Lipids [BR:
br08002
]
FA Fatty acyls
FA07 Fatty esters
FA0705 Fatty acyl CoAs
C21939 (5Z,8Z,11Z)-Icosatrienoyl-CoA
BRITE hierarchy
Other DBs
PubChem:
376218972
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KCF data
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ATOM 69
1 C1b C 27.0200 -21.0700
2 C5a C 28.2800 -20.3700
3 S2a S 29.4700 -21.0700
4 C1b C 30.6600 -20.3700
5 C1b C 31.9200 -21.0700
6 N1b N 33.1100 -20.3700
7 C5a C 34.3000 -21.0700
8 C1b C 35.5600 -20.3700
9 C1b C 36.7500 -21.0700
10 N1b N 37.9400 -20.3700
11 C5a C 39.2000 -21.0700
12 C1c C 40.3900 -20.3700
13 C1d C 41.5800 -21.0700
14 C1b C 42.7700 -20.3700
15 O2b O 44.0300 -21.0700
16 O5a O 28.2800 -18.9700
17 O5a O 34.3000 -22.4700
18 O5a O 39.2000 -22.4700
19 O1a O 40.3900 -18.9700
20 C1a C 41.5800 -19.6700
21 C1a C 41.5800 -22.4700
22 P1b P 45.4300 -21.0700
23 O1c O 46.8300 -21.0700
24 O1c O 45.4300 -22.4700
25 C1y C 38.9200 -16.1000
26 C1y C 40.3200 -16.1000
27 C1y C 40.7400 -14.7700
28 O2x O 39.6200 -13.9300
29 C1y C 38.5000 -14.7700
30 C1b C 42.0700 -14.3500
31 O1a O 38.0800 -17.2200
32 O2b O 41.1600 -17.2200
33 P1b P 42.5600 -17.2200
34 O1c O 42.5600 -15.8200
35 O1c O 43.9600 -17.2200
36 O1c O 42.5600 -18.6200
37 C8y C 34.3700 -12.9500
38 C8y C 34.3700 -14.3500
39 N4y N 36.8200 -14.3500
40 C8x C 36.8200 -12.9500
41 N5x N 35.5600 -12.2500
42 C8y C 33.1800 -12.2500
43 N5x N 31.9200 -12.9500
44 C8x C 31.9200 -14.3500
45 N5x N 33.1800 -15.0500
46 N1a N 33.1800 -10.8500
47 O2b O 44.0300 -14.7700
48 P1b P 45.4300 -14.7700
49 O1c O 45.4300 -13.3700
50 O1c O 46.8300 -14.7700
51 O2c O 45.4300 -17.9900
52 C1b C 25.9000 -20.4400
53 C1b C 24.7100 -21.1400
54 C2b C 23.5200 -20.4400
55 C2b C 22.1200 -20.4400
56 C1b C 20.9300 -21.1400
57 C2b C 19.6700 -20.4400
58 C2b C 18.2700 -20.4400
59 C1b C 17.0800 -21.1400
60 C2b C 15.8200 -20.4400
61 C2b C 14.4900 -20.4400
62 C1b C 13.2776 -21.1400
63 C1b C 12.0651 -20.4400
64 C1b C 10.8527 -21.1400
65 C1b C 9.6403 -20.4400
66 C1b C 8.4278 -21.1400
67 C1b C 7.2154 -20.4400
68 C1b C 6.0030 -21.1400
69 C1a C 4.7905 -20.4400
BOND 71
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 53 54 1
57 54 55 2
58 55 56 1
59 56 57 1
60 57 58 2
61 58 59 1
62 59 60 1
63 60 61 2
64 61 62 1
65 62 63 1
66 63 64 1
67 64 65 1
68 65 66 1
69 66 67 1
70 67 68 1
71 68 69 1
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