COMPOUND: C16833
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Entry
C16833 Compound
Name
beta-Phenylalanoyl-CoA;
(R)-beta-Phenylalanoyl-CoA;
(R)-3-Amino-3-phenylpropanoyl-CoA;
(3R)-beta-Phenylalanoyl-CoA;
Amino phenylpropanoyl-CoA;
(3R)-3-Amino-3-phenylpropanoyl-CoA
Formula
C30H45N8O17P3S
Exact mass
914.1836
Mol weight
914.71
Structure
Mol file
KCF file
DB search
Reaction
R08172
R13496
R13498
Pathway
map00904
Diterpenoid biosynthesis
map01110
Biosynthesis of secondary metabolites
Enzyme
2.3.1.320
6.2.1.78
Other DBs
PubChem:
96023357
ChEBI:
83170
J-GLOBAL:
J1.955.862B
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All DBs
KCF data
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ATOM 59
1 C1b C 11.9000 -20.7200
2 C1c C 10.7100 -20.0200
3 C8y C 9.4500 -20.7200
4 C8x C 9.4500 -22.1200
5 C8x C 8.2600 -22.8200
6 C8x C 7.0700 -22.1200
7 C8x C 7.0700 -20.7200
8 C8x C 8.2600 -20.0200
9 N1a N 10.7100 -18.6200
10 C5a C 13.1600 -20.0200
11 S2a S 14.3500 -20.7200
12 C1b C 15.5400 -20.0200
13 C1b C 16.8000 -20.7200
14 N1b N 17.9900 -20.0200
15 C5a C 19.1800 -20.7200
16 C1b C 20.4400 -20.0200
17 C1b C 21.6300 -20.7200
18 N1b N 22.8200 -20.0200
19 C5a C 24.0800 -20.7200
20 C1c C 25.2700 -20.0200
21 C1d C 26.4600 -20.7200
22 C1b C 27.6500 -20.0200
23 O2b O 28.9100 -20.7200
24 O5a O 13.1600 -18.6200
25 O5a O 19.1800 -22.1200
26 O5a O 24.0800 -22.1200
27 O1a O 25.2700 -18.6200
28 C1a C 26.4600 -19.3200
29 C1a C 26.4600 -22.1200
30 P1b P 30.3100 -20.7200
31 O1c O 31.7100 -20.7200
32 O1c O 30.3100 -22.1200
33 C1y C 23.8000 -15.7500
34 C1y C 25.2000 -15.7500
35 C1y C 25.6200 -14.4200
36 O2x O 24.5000 -13.5800
37 C1y C 23.3800 -14.4200
38 C1b C 26.9500 -14.0000
39 O1a O 22.9600 -16.8700
40 O2b O 26.0400 -16.8700
41 P1b P 27.4400 -16.8700
42 O1c O 27.4400 -15.4700
43 O1c O 28.8400 -16.8700
44 O1c O 27.4400 -18.2700
45 C8y C 19.2500 -12.6000
46 C8y C 19.2500 -14.0000
47 N4y N 21.7000 -14.0000
48 C8x C 21.7000 -12.6000
49 N5x N 20.4400 -11.9000
50 C8y C 18.0600 -11.9000
51 N5x N 16.8000 -12.6000
52 C8x C 16.8000 -14.0000
53 N5x N 18.0600 -14.7000
54 N1a N 18.0600 -10.5000
55 O2b O 28.9100 -14.4200
56 P1b P 30.3100 -14.4200
57 O1c O 30.3100 -13.0200
58 O1c O 31.7100 -14.4200
59 O2c O 30.3100 -17.6400
BOND 62
1 1 2 1
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 6 7 1
7 7 8 2
8 3 8 1
9 2 9 1 #Down
10 1 10 1
11 10 11 1
12 11 12 1
13 12 13 1
14 13 14 1
15 14 15 1
16 15 16 1
17 16 17 1
18 17 18 1
19 18 19 1
20 19 20 1
21 20 21 1
22 21 22 1
23 22 23 1
24 10 24 2
25 15 25 2
26 19 26 2
27 20 27 1 #Down
28 21 28 1
29 21 29 1
30 23 30 1
31 30 31 2
32 30 32 1
33 33 34 1
34 34 35 1
35 35 36 1
36 36 37 1
37 33 37 1
38 35 38 1 #Down
39 33 39 1 #Up
40 34 40 1 #Up
41 40 41 1
42 41 42 1
43 41 43 1
44 41 44 2
45 45 46 2
46 46 47 1
47 47 48 1
48 48 49 2
49 45 49 1
50 45 50 1
51 50 51 2
52 51 52 1
53 52 53 2
54 46 53 1
55 50 54 1
56 37 47 1 #Down
57 38 55 1
58 55 56 1
59 56 57 1
60 56 58 2
61 56 59 1
62 30 59 1
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