COMPOUND: C20321
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Entry
C20321 Compound
Name
[(2R)-3,3,4-Trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA
Formula
C31H48N7O19P3S
Exact mass
947.1939
Mol weight
947.74
Structure
Mol file
KCF file
DB search
Reaction
R10044
Pathway
map00907
Pinene, camphor and geraniol degradation
map01120
Microbial metabolism in diverse environments
Enzyme
1.14.13.160
Other DBs
PubChem:
163312059
ChEBI:
61136
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KCF data
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ATOM 61
1 C1b C 11.2000 -20.5800
2 C5a C 12.4600 -19.8800
3 S2a S 13.6500 -20.5800
4 C1b C 14.8400 -19.8800
5 C1b C 16.1000 -20.5800
6 N1b N 17.2900 -19.8800
7 C5a C 18.4800 -20.5800
8 C1b C 19.7400 -19.8800
9 C1b C 20.9300 -20.5800
10 N1b N 22.1200 -19.8800
11 C5a C 23.3800 -20.5800
12 C1c C 24.5700 -19.8800
13 C1d C 25.7600 -20.5800
14 C1b C 26.9500 -19.8800
15 O2b O 28.2100 -20.5800
16 O5a O 12.4600 -18.4800
17 O5a O 18.4800 -21.9800
18 O5a O 23.3800 -21.9800
19 O1a O 24.5700 -18.4800
20 C1a C 25.7600 -19.1800
21 C1a C 25.7600 -21.9800
22 P1b P 29.6100 -20.5800
23 O1c O 31.0100 -20.5800
24 O1c O 29.6100 -21.9800
25 C1y C 23.1000 -15.6100
26 C1y C 24.5000 -15.6100
27 C1y C 24.9200 -14.2800
28 O2x O 23.8000 -13.4400
29 C1y C 22.6800 -14.2800
30 C1b C 26.2500 -13.8600
31 O1a O 22.2600 -16.7300
32 O2b O 25.3400 -16.7300
33 P1b P 26.7400 -16.7300
34 O1c O 26.7400 -15.3300
35 O1c O 28.1400 -16.7300
36 O1c O 26.7400 -18.1300
37 C8y C 18.5500 -12.4600
38 C8y C 18.5500 -13.8600
39 N4y N 21.0000 -13.8600
40 C8x C 21.0000 -12.4600
41 N5x N 19.7400 -11.7600
42 C8y C 17.3600 -11.7600
43 N5x N 16.1000 -12.4600
44 C8x C 16.1000 -13.8600
45 N5x N 17.3600 -14.5600
46 N1a N 17.3600 -10.3600
47 O2b O 28.2100 -14.2800
48 P1b P 29.6100 -14.2800
49 O1c O 29.6100 -12.8800
50 O1c O 31.0100 -14.2800
51 O2c O 29.6100 -17.5000
52 C1y C 10.0100 -19.8800
53 O7x O 10.0214 -18.4800
54 C7x C 8.8147 -17.7702
55 C2x C 7.5266 -18.4603
56 C2y C 7.5852 -19.8603
57 C1z C 8.7919 -20.5701
58 C1a C 8.0919 -21.7826
59 C1a C 9.4919 -21.7826
60 C1a C 6.3395 -20.5659
61 O6a O 8.8260 -16.3800
BOND 64
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 52 1 1 #Down
55 52 53 1
56 53 54 1
57 54 55 1
58 55 56 2
59 56 57 1
60 52 57 1
61 57 58 1
62 57 59 1
63 56 60 1
64 54 61 2
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