COMPOUND: C22070
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Entry
C22070 Compound
Name
2,4-Dihydroxycinnamoyl-CoA;
(2E)-3-(2,4-Dihydroxyphenyl)prop-2-enoyl-CoA
Formula
C30H42N7O19P3S
Exact mass
929.1469
Mol weight
929.68
Structure
Mol file
KCF file
DB search
Reaction
R12306
R12310
Pathway
map00999
Biosynthesis of various plant secondary metabolites
map01110
Biosynthesis of secondary metabolites
Enzyme
1.14.11.62
Other DBs
PubChem:
384585129
LinkDB
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KCF data
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ATOM 60
1 C2b C 11.7600 -20.2300
2 C5a C 13.0200 -19.5300
3 S2a S 14.2100 -20.2300
4 C1b C 15.4000 -19.5300
5 C1b C 16.6600 -20.2300
6 N1b N 17.8500 -19.5300
7 C5a C 19.0400 -20.2300
8 C1b C 20.3000 -19.5300
9 C1b C 21.4900 -20.2300
10 N1b N 22.6800 -19.5300
11 C5a C 23.9400 -20.2300
12 C1c C 25.1300 -19.5300
13 C1d C 26.3200 -20.2300
14 C1b C 27.5100 -19.5300
15 O2b O 28.7700 -20.2300
16 O5a O 13.0200 -18.1300
17 O5a O 19.0400 -21.6300
18 O5a O 23.9400 -21.6300
19 O1a O 25.1300 -18.1300
20 C1a C 26.3200 -18.8300
21 C1a C 26.3200 -21.6300
22 P1b P 30.1700 -20.2300
23 O1c O 31.5700 -20.2300
24 O1c O 30.1700 -21.6300
25 C1y C 23.6600 -15.2600
26 C1y C 25.0600 -15.2600
27 C1y C 25.4800 -13.9300
28 O2x O 24.3600 -13.0900
29 C1y C 23.2400 -13.9300
30 C1b C 26.8100 -13.5100
31 O1a O 22.8200 -16.3800
32 O2b O 25.9000 -16.3800
33 P1b P 27.3000 -16.3800
34 O1c O 27.3000 -14.9800
35 O1c O 28.7000 -16.3800
36 O1c O 27.3000 -17.7800
37 C8y C 19.1100 -12.1100
38 C8y C 19.1100 -13.5100
39 N4y N 21.5600 -13.5100
40 C8x C 21.5600 -12.1100
41 N5x N 20.3000 -11.4100
42 C8y C 17.9200 -11.4100
43 N5x N 16.6600 -12.1100
44 C8x C 16.6600 -13.5100
45 N5x N 17.9200 -14.2100
46 N1a N 17.9200 -10.0100
47 O2b O 28.7700 -13.9300
48 P1b P 30.1700 -13.9300
49 O1c O 30.1700 -12.5300
50 O1c O 31.5700 -13.9300
51 O2c O 30.1700 -17.1500
52 C2b C 10.5700 -19.5300
53 C8y C 9.3800 -20.2300
54 C8x C 9.3800 -21.6300
55 C8x C 8.1200 -22.3300
56 C8y C 6.9300 -21.6300
57 C8x C 6.9300 -20.2300
58 C8y C 8.1200 -19.5300
59 O1a O 5.7400 -22.3300
60 O1a O 8.1200 -18.1300
BOND 63
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 53 54 2
57 54 55 1
58 55 56 2
59 56 57 1
60 57 58 2
61 53 58 1
62 56 59 1
63 58 60 1
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