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
map01120
Microbial metabolism in diverse environments
Enzyme
1.3.99.- 4.2.1.-
Other DBs
PubChem:
507530364
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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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