COMPOUND: C20413
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Entry
C20413 Compound
Name
3,5,7-Trioxododecanoyl-CoA
Formula
C33H52N7O20P3S
Exact mass
991.2201
Mol weight
991.79
Structure
Mol file
KCF file
DB search
Reaction
R10171
R10278
Pathway
map00999
Biosynthesis of various plant secondary metabolites
map01100
Metabolic pathways
map01110
Biosynthesis of secondary metabolites
Module
M00894
Cannabidiol biosynthesis, malonyl-CoA => cannabidiol/dronabinol
Enzyme
2.3.1.206
4.4.1.26
Other DBs
PubChem:
163312150
LinkDB
All DBs
KCF data
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ATOM 64
1 S2a S 17.2173 -20.5800
2 C1b C 18.4297 -19.8800
3 C1b C 19.6422 -20.5800
4 N1b N 20.8546 -19.8800
5 C5a C 22.0670 -20.5800
6 C1b C 23.2795 -19.8800
7 C1b C 24.4919 -20.5800
8 N1b N 25.7044 -19.8800
9 C5a C 26.9168 -20.5800
10 C1c C 28.1292 -19.8800
11 C1d C 29.3417 -20.5800
12 C1b C 30.5541 -19.8800
13 O2b O 31.7665 -20.5800
14 O5a O 22.0670 -21.9799
15 O5a O 26.9168 -21.9796
16 O1a O 28.1292 -18.4800
17 C1a C 29.3417 -19.1800
18 C1a C 29.3417 -21.9800
19 P1b P 33.1665 -20.5800
20 O1c O 34.5665 -20.5800
21 O1c O 33.1665 -21.9800
22 C1y C 26.6700 -15.6100
23 C1y C 28.0700 -15.6100
24 C1y C 28.5026 -14.2785
25 O2x O 27.3700 -13.4556
26 C1y C 26.2374 -14.2785
27 C1b C 29.8222 -13.8497
28 O1a O 25.8471 -16.7426
29 O2b O 28.8929 -16.7426
30 P1b P 30.2929 -16.7426
31 O1c O 30.2929 -15.3426
32 O1c O 31.6929 -16.7426
33 O1c O 30.2929 -18.1426
34 C8y C 22.1200 -12.4600
35 C8y C 22.1200 -13.8600
36 N4y N 24.5449 -13.8600
37 C8x C 24.5449 -12.4600
38 N5x N 23.3324 -11.7600
39 C8y C 20.9076 -11.7600
40 N5x N 19.6951 -12.4600
41 C8x C 19.6951 -13.8600
42 N5x N 20.9076 -14.5600
43 N1a N 20.9076 -10.3602
44 O2b O 31.8045 -14.2820
45 P1b P 33.2045 -14.2820
46 O1c O 33.2045 -12.8820
47 O1c O 34.6045 -14.2820
48 O2c O 33.2045 -17.5020
49 C5a C 16.0076 -19.8800
50 C1b C 14.7951 -20.5800
51 C5a C 13.5827 -19.8800
52 C1b C 12.3703 -20.5800
53 C5a C 11.1578 -19.8800
54 C1b C 9.9454 -20.5800
55 C5a C 8.7330 -19.8800
56 C1b C 7.5205 -20.5800
57 C1b C 6.3081 -19.8800
58 C1b C 5.0956 -20.5800
59 C1b C 3.8832 -19.8800
60 O5a O 16.0082 -18.4802
61 O5a O 13.5827 -18.4800
62 C1a C 2.6461 -20.5946
63 O5a O 11.1578 -18.4803
64 O5a O 8.7330 -18.4801
BOND 66
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 5 14 2
14 9 15 2
15 10 16 1 #Down
16 11 17 1
17 11 18 1
18 13 19 1
19 19 20 2
20 19 21 1
21 22 23 1
22 23 24 1
23 24 25 1
24 25 26 1
25 22 26 1
26 24 27 1 #Down
27 22 28 1 #Up
28 23 29 1 #Up
29 29 30 1
30 30 31 1
31 30 32 1
32 30 33 2
33 34 35 2
34 35 36 1
35 36 37 1
36 37 38 2
37 34 38 1
38 34 39 1
39 39 40 2
40 40 41 1
41 41 42 2
42 35 42 1
43 39 43 1
44 26 36 1 #Down
45 27 44 1
46 44 45 1
47 45 46 1
48 45 47 2
49 45 48 1
50 19 48 1
51 1 49 1
52 49 50 1
53 50 51 1
54 51 52 1
55 52 53 1
56 53 54 1
57 54 55 1
58 55 56 1
59 56 57 1
60 57 58 1
61 58 59 1
62 49 60 2
63 51 61 2
64 59 62 1
65 53 63 2
66 55 64 2
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