COMPOUND: C12324
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Entry
C12324 Compound
Name
3,5-Dihydroxyphenylacetyl-CoA
Formula
C29H42N7O19P3S
Exact mass
917.1469
Mol weight
917.67
Structure
Mol file
KCF file
DB search
Reaction
R06624
R06625
Pathway
map01055
Biosynthesis of vancomycin group antibiotics
map01110
Biosynthesis of secondary metabolites
Enzyme
1.13.11.80
2.3.1.246
Other DBs
PubChem:
582714
ChEBI:
31103
NIKKAJI:
J1.736.341G
LinkDB
All DBs
KCF data
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ATOM 59
1 S2a S 14.6300 -20.5800
2 C1b C 15.8200 -19.8800
3 C1b C 17.0800 -20.5800
4 N1b N 18.2700 -19.8800
5 C5a C 19.4600 -20.5800
6 C1b C 20.7200 -19.8800
7 C1b C 21.9100 -20.5800
8 N1b N 23.1000 -19.8800
9 C5a C 24.3600 -20.5800
10 C1c C 25.5500 -19.8800
11 C1d C 26.7400 -20.5800
12 C1b C 27.9300 -19.8800
13 O2b O 29.1900 -20.5800
14 O5a O 19.4600 -21.9800
15 O5a O 24.3600 -21.9800
16 O1a O 25.5500 -18.4800
17 C1a C 26.7400 -19.1800
18 C1a C 26.7400 -21.9800
19 P1b P 30.5900 -20.5800
20 O1c O 31.9900 -20.5800
21 O1c O 30.5900 -21.9800
22 C1y C 24.0800 -15.6100
23 C1y C 25.4800 -15.6100
24 C1y C 25.9000 -14.2800
25 O2x O 24.7800 -13.4400
26 C1y C 23.6600 -14.2800
27 C1b C 27.2300 -13.8600
28 O1a O 23.2400 -16.7300
29 O2b O 26.3200 -16.7300
30 P1b P 27.7200 -16.7300
31 O1c O 27.7200 -15.3300
32 O1c O 29.1200 -16.7300
33 O1c O 27.7200 -18.1300
34 C8y C 19.5300 -12.4600
35 C8y C 19.5300 -13.8600
36 N4y N 21.9800 -13.8600
37 C8x C 21.9800 -12.4600
38 N5x N 20.7200 -11.7600
39 C8y C 18.3400 -11.7600
40 N5x N 17.0800 -12.4600
41 C8x C 17.0800 -13.8600
42 N5x N 18.3400 -14.5600
43 N1a N 18.3400 -10.3600
44 O2b O 29.1900 -14.2800
45 P1b P 30.5900 -14.2800
46 O1c O 30.5900 -12.8800
47 O1c O 31.9900 -14.2800
48 O2c O 30.5900 -17.5000
49 C5a C 13.5100 -19.9500
50 O5a O 13.5100 -18.6200
51 C1b C 12.3900 -20.5800
52 C8y C 11.2700 -19.9500
53 C8x C 10.1500 -20.5800
54 C8y C 9.0300 -19.9500
55 C8x C 9.0300 -18.6200
56 C8y C 10.1500 -17.9900
57 C8x C 11.2700 -18.6200
58 O1a O 10.1500 -16.6600
59 O1a O 7.9100 -20.5800
BOND 62
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 1 49 1
52 49 50 2
53 49 51 1
54 51 52 1
55 52 53 2
56 53 54 1
57 54 55 2
58 55 56 1
59 56 57 2
60 57 52 1
61 56 58 1
62 54 59 1
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