COMPOUND: C23004
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Entry
C23004 Compound
Name
(2E)-3-[(3aS,4S,5R,7aS)-5-Hydroxy-7a-methyl-1-oxooctahydro-1H-inden-4-yl]prop-2-enoyl-CoA;
(E)-5OH-HIPE-CoA
Formula
C34H52N7O19P3S
Exact mass
987.2252
Mol weight
987.80
Structure
Mol file
KCF file
DB search
Reaction
R13476
R13477
Pathway
map00984
Steroid degradation
Enzyme
1.3.99.- 4.2.1.-
Other DBs
PubChem:
507530364
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All DBs
KCF data
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ATOM 64
1 S2a S 12.3900 -20.3700
2 C1b C 13.5800 -19.6700
3 C1b C 14.8400 -20.3700
4 N1b N 16.0300 -19.6700
5 C5a C 17.2200 -20.3700
6 C1b C 18.4800 -19.6700
7 C1b C 19.6700 -20.3700
8 N1b N 20.8600 -19.6700
9 C5a C 22.1200 -20.3700
10 C1c C 23.3100 -19.6700
11 C1d C 24.5000 -20.3700
12 C1b C 25.6900 -19.6700
13 O2b O 26.9500 -20.3700
14 O5a O 17.2200 -21.7700
15 O5a O 22.1200 -21.7700
16 O1a O 23.3100 -18.2700
17 C1a C 24.5000 -18.9700
18 C1a C 24.5000 -21.7700
19 P1b P 28.3500 -20.3700
20 O1c O 29.7500 -20.3700
21 O1c O 28.3500 -21.7700
22 C1y C 21.8400 -15.4000
23 C1y C 23.2400 -15.4000
24 C1y C 23.6600 -14.0700
25 O2x O 22.5400 -13.2300
26 C1y C 21.4200 -14.0700
27 C1b C 24.9900 -13.6500
28 O1a O 21.0000 -16.5200
29 O2b O 24.0800 -16.5200
30 P1b P 25.4800 -16.5200
31 O1c O 25.4800 -15.1200
32 O1c O 26.8800 -16.5200
33 O1c O 25.4800 -17.9200
34 C8y C 17.2900 -12.2500
35 C8y C 17.2900 -13.6500
36 N4y N 19.7400 -13.6500
37 C8x C 19.7400 -12.2500
38 N5x N 18.4800 -11.5500
39 C8y C 16.1000 -11.5500
40 N5x N 14.8400 -12.2500
41 C8x C 14.8400 -13.6500
42 N5x N 16.1000 -14.3500
43 N1a N 16.1000 -10.1500
44 O2b O 26.9500 -14.0700
45 P1b P 28.3500 -14.0700
46 O1c O 28.3500 -12.6700
47 O1c O 29.7500 -14.0700
48 O2c O 28.3500 -17.2900
49 C1y C 11.1300 -15.4700
50 C1z C 11.1300 -14.0700
51 C1y C 9.9400 -16.1700
52 C1x C 9.9400 -13.3700
53 C1a C 11.1300 -12.6700
54 C1y C 8.6800 -15.4700
55 C2b C 9.9400 -17.5700
56 C1x C 8.6800 -14.0700
57 O1a O 7.5600 -16.2400
58 C1x C 12.4600 -15.8900
59 C1x C 13.2300 -14.7700
60 C5x C 12.4600 -13.6500
61 O5x O 12.8800 -12.2500
62 C2b C 11.1300 -18.2700
63 C5a C 11.1300 -19.6700
64 O5a O 9.9400 -20.3700
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 1 #Down
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 2
66 62 63 1
67 63 64 2
68 63 1 1
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