COMPOUND: C07303
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Entry
C07303 Compound
Name
4-Hydroxy-3-methoxyphenyl-beta-hydroxypropanoyl-CoA;
4-Hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA;
3-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA;
3-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA
Formula
C31H46N7O20P3S
Exact mass
961.1731
Mol weight
961.7181
Structure
Mol file
KCF file
DB search
Reaction
R05772
R05773
Pathway
map00996
Biosynthesis of various alkaloids
map01100
Metabolic pathways
map01110
Biosynthesis of secondary metabolites
Enzyme
4.1.2.61
Other DBs
PubChem:
9511
ChEBI:
17068
NIKKAJI:
J2.765.022H
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KCF data
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ATOM 62
1 C1b C 22.2600 -23.0300
2 C5a C 23.5200 -22.3300
3 S2a S 24.7100 -23.0300
4 C1b C 25.9000 -22.3300
5 C1b C 27.1600 -23.0300
6 N1b N 28.3500 -22.3300
7 C5a C 29.5400 -23.0300
8 C1b C 30.8000 -22.3300
9 C1b C 31.9900 -23.0300
10 N1b N 33.1800 -22.3300
11 C5a C 34.4400 -23.0300
12 C1c C 35.6300 -22.3300
13 C1d C 36.8200 -23.0300
14 C1b C 38.0100 -22.3300
15 O2b O 39.2700 -23.0300
16 O5a O 23.5200 -20.9300
17 O5a O 29.5400 -24.4300
18 O5a O 34.4400 -24.4300
19 O1a O 35.6300 -20.9300
20 C1a C 36.8200 -21.6300
21 C1a C 36.8200 -24.4300
22 P1b P 40.6700 -23.0300
23 O1c O 42.0700 -23.0300
24 O1c O 40.6700 -24.4300
25 C1y C 34.1600 -18.0600
26 C1y C 35.5600 -18.0600
27 C1y C 35.9800 -16.7300
28 O2x O 34.8600 -15.8900
29 C1y C 33.7400 -16.7300
30 C1b C 37.3100 -16.3100
31 O1a O 33.3200 -19.1800
32 O2b O 36.4000 -19.1800
33 P1b P 37.8000 -19.1800
34 O1c O 37.8000 -17.7800
35 O1c O 39.2000 -19.1800
36 O1c O 37.8000 -20.5800
37 C8y C 29.6100 -14.9100
38 C8y C 29.6100 -16.3100
39 N4y N 32.0600 -16.3100
40 C8x C 32.0600 -14.9100
41 N5x N 30.8000 -14.2100
42 C8y C 28.4200 -14.2100
43 N5x N 27.1600 -14.9100
44 C8x C 27.1600 -16.3100
45 N5x N 28.4200 -17.0100
46 N1a N 28.4200 -12.8100
47 O2b O 39.2700 -16.7300
48 P1b P 40.6700 -16.7300
49 O1c O 40.6700 -15.3300
50 O1c O 42.0700 -16.7300
51 O2c O 40.6700 -19.9500
52 C1c C 21.0700 -22.3300
53 C8y C 19.9500 -22.9600
54 O1a O 21.0700 -21.0000
55 C8x C 18.8300 -22.3300
56 C8x C 19.9500 -24.2900
57 C8y C 17.7100 -22.9600
58 C8x C 18.8300 -24.9200
59 C8y C 17.7100 -24.2900
60 O2a O 16.5900 -22.3300
61 O1a O 16.5900 -24.9200
62 C1a C 15.4700 -22.9600
BOND 65
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 53 1
55 52 54 1
56 53 55 1
57 53 56 2
58 55 57 2
59 56 58 1
60 57 59 1
61 57 60 1
62 59 61 1
63 60 62 1
64 58 59 2
65 52 1 1
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