COMPOUND: C20838
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Entry
C20838 Compound
Name
3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA;
HIP-CoA
Formula
C34H52N7O19P3S
Exact mass
987.2252
Mol weight
987.80
Structure
Mol file
KCF file
DB search
Reaction
R10769
Pathway
map00984
Steroid degradation
map01100
Metabolic pathways
map01120
Microbial metabolism in diverse environments
Enzyme
6.2.1.41
Other DBs
PubChem:
254741304
PDB-CCD:
UCA
[
PDBj
]
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KCF data
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ATOM 64
1 S2a S 12.3900 -20.5800
2 C1b C 13.5800 -19.8800
3 C1b C 14.8400 -20.5800
4 N1b N 16.0300 -19.8800
5 C5a C 17.2200 -20.5800
6 C1b C 18.4800 -19.8800
7 C1b C 19.6700 -20.5800
8 N1b N 20.8600 -19.8800
9 C5a C 22.1200 -20.5800
10 C1c C 23.3100 -19.8800
11 C1d C 24.5000 -20.5800
12 C1b C 25.6900 -19.8800
13 O2b O 26.9500 -20.5800
14 O5a O 17.2200 -21.9800
15 O5a O 22.1200 -21.9800
16 O1a O 23.3100 -18.4800
17 C1a C 24.5000 -19.1800
18 C1a C 24.5000 -21.9800
19 P1b P 28.3500 -20.5800
20 O1c O 29.7500 -20.5800
21 O1c O 28.3500 -21.9800
22 C1y C 21.8400 -15.6100
23 C1y C 23.2400 -15.6100
24 C1y C 23.6600 -14.2800
25 O2x O 22.5400 -13.4400
26 C1y C 21.4200 -14.2800
27 C1b C 24.9900 -13.8600
28 O1a O 21.0000 -16.7300
29 O2b O 24.0800 -16.7300
30 P1b P 25.4800 -16.7300
31 O1c O 25.4800 -15.3300
32 O1c O 26.8800 -16.7300
33 O1c O 25.4800 -18.1300
34 C8y C 17.2900 -12.4600
35 C8y C 17.2900 -13.8600
36 N4y N 19.7400 -13.8600
37 C8x C 19.7400 -12.4600
38 N5x N 18.4800 -11.7600
39 C8y C 16.1000 -11.7600
40 N5x N 14.8400 -12.4600
41 C8x C 14.8400 -13.8600
42 N5x N 16.1000 -14.5600
43 N1a N 16.1000 -10.3600
44 O2b O 26.9500 -14.2800
45 P1b P 28.3500 -14.2800
46 O1c O 28.3500 -12.8800
47 O1c O 29.7500 -14.2800
48 O2c O 28.3500 -17.5000
49 C1y C 11.1300 -15.6800
50 C1z C 11.1300 -14.2800
51 C1y C 9.9400 -16.3800
52 C1x C 9.9400 -13.5800
53 C1a C 11.1300 -12.8800
54 C5x C 8.6800 -15.6800
55 C1b C 9.9400 -17.7800
56 C1x C 8.6800 -14.2800
57 O5x O 7.5600 -16.4500
58 C1x C 12.4600 -16.1000
59 C1x C 13.2300 -14.9800
60 C5x C 12.4600 -13.8600
61 O5x O 12.8800 -12.4600
62 C1b C 11.1300 -18.4800
63 C5a C 11.1300 -19.8800
64 O5a O 9.9400 -20.5800
BOND 68
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 49 50 1
52 49 51 1
53 50 52 1
54 50 53 1 #Up
55 51 54 1
56 51 55 1
57 52 56 1
58 54 57 2
59 54 56 1
60 49 58 1
61 58 59 1
62 59 60 1
63 50 60 1
64 60 61 2
65 55 62 1
66 62 63 1
67 63 64 2
68 63 1 1
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