COMPOUND: C07160
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Entry
C07160 Compound
Name
[(1R)-2,2,3-Trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA;
2-Oxo-Delta3-4,5,5-trimethylcyclopentenylacetyl-CoA;
2-Oxo-Delta3-4,5,5-trimethylcyclopentenylacetyl coenzyme A
Formula
C31H48N7O18P3S
Exact mass
931.1989
Mol weight
931.7352
Structure
Mol file
KCF file
DB search
Reaction
R10003
R10044
Pathway
map00907
Pinene, camphor and geraniol degradation
map01120
Microbial metabolism in diverse environments
Enzyme
1.14.13.160
6.2.1.38
Other DBs
PubChem:
9369
ChEBI:
27866
NIKKAJI:
J2.764.951C
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All DBs
KCF data
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ATOM 60
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 C1z C 8.6800 -20.5800
54 C5x C 9.6600 -18.5500
55 C2y C 7.7000 -19.6700
56 C1a C 9.4500 -21.7700
57 C1a C 8.0500 -21.7700
58 C2x C 8.2600 -18.4100
59 O5x O 10.6400 -17.5000
60 C1a C 6.3000 -19.9500
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 52 1 1 #Down
55 52 53 1
56 52 54 1
57 53 55 1
58 53 56 1
59 53 57 1
60 54 58 1
61 54 59 2
62 55 60 1
63 55 58 2
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