COMPOUND: C22083
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Entry
C22083 Compound
Name
beta-D-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-O-P-Glu-L-Lys-D-Ala-D-Ala)-diphospho-ditrans,octacis-undecaprenol
Formula
C94H157N8O29P3
Exact mass
1955.0269
Mol weight
1956.2099
Structure
Mol file
KCF file
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Reaction
R12330
R12331
Enzyme
6.3.5.13
Brite
Lipids [BR:
br08002
]
PR Prenol lipids
PR03 Polyprenols
PR0303 Bactoprenol diphosphates
C22083 beta-D-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-O-P-Glu-L-Lys-D-Ala-D-Ala)-diphospho-ditrans,octacis-undecaprenol
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PubChem:
384585141
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KCF data
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ATOM 134
1 C1y C 24.1500 -14.0700
2 C1y C 22.9600 -13.3700
3 C1y C 25.2700 -13.4400
4 O2a O 24.1500 -17.5000
5 C1y C 22.9600 -12.0400
6 O2a O 20.5800 -12.4600
7 C1y C 25.2700 -12.0400
8 N1b N 26.4600 -14.0700
9 C1c C 22.9600 -18.2000
10 O2x O 24.1500 -11.3400
11 C1b C 21.7700 -11.3400
12 C1y C 18.2700 -13.5800
13 O2b O 26.4600 -11.3400
14 C5a C 22.9600 -19.5300
15 C1a C 21.7700 -17.5000
16 O1a O 21.7700 -10.0100
17 C1y C 18.2700 -14.9800
18 O2x O 17.0800 -12.9500
19 N1b N 21.7700 -20.1600
20 O5a O 24.0800 -20.2300
21 C1y C 17.0100 -15.6100
22 N1b N 19.3900 -15.6100
23 C1y C 15.8900 -13.5800
24 C1c C 20.6500 -20.8600
25 C1y C 15.8900 -14.9100
26 O1a O 17.0100 -16.9400
27 C5a C 20.5100 -14.9100
28 C1b C 14.7000 -12.9500
29 C5a C 19.4600 -20.1600
30 C1a C 20.5800 -22.1900
31 O1a O 14.5600 -15.4700
32 C1a C 21.7000 -15.6100
33 O5a O 20.5100 -13.7200
34 O1a O 14.7000 -11.5500
35 N1b N 18.2700 -20.7900
36 O5a O 19.4600 -18.8300
37 C1c C 17.0800 -20.0900
38 C1b C 15.8900 -20.7900
39 C7a C 17.0800 -18.9000
40 C1b C 14.7700 -20.0900
41 O7a O 15.4000 -18.0600
42 O6a O 18.3400 -18.2700
43 C5a C 13.5800 -20.7900
44 N1b N 12.3900 -20.0900
45 O5a O 13.5800 -22.1900
46 C1c C 11.2000 -20.7900
47 C5a C 10.0100 -20.0900
48 C1b C 11.2000 -22.1900
49 N1b N 8.8900 -20.7900
50 O5a O 10.0100 -18.7600
51 C1b C 10.0100 -22.8200
52 C1c C 7.6300 -21.4200
53 C1b C 10.0100 -24.2200
54 C5a C 6.5100 -20.7200
55 C1a C 7.6300 -22.8200
56 C1b C 8.8200 -24.8500
57 N1b N 5.3200 -21.4200
58 O5a O 6.5100 -19.3900
59 N1a N 8.8200 -26.1800
60 C1c C 4.1300 -22.0500
61 C6a C 2.9400 -21.4200
62 C1a C 4.1300 -23.4500
63 O6a O 1.7500 -22.0500
64 O6a O 3.0100 -20.0200
65 C1b C 37.5900 -8.1900
66 C1b C 36.5400 -8.8900
67 C2c C 35.2800 -8.1900
68 C1a C 35.2800 -6.7900
69 C1b C 34.0900 -10.2900
70 C2b C 34.0900 -8.8900
71 O2b O 32.3400 -11.3400
72 C1a C 51.3100 -8.8900
73 C2c C 50.0500 -8.1900
74 C2b C 48.7900 -8.8900
75 C1a C 50.0500 -6.7900
76 C1b C 47.5300 -8.1900
77 C1b C 46.3400 -8.8900
78 C2c C 45.0800 -8.1900
79 C2b C 43.8200 -8.8900
80 C1a C 45.0800 -6.7900
81 C1b C 42.5600 -8.1900
82 C1b C 41.3700 -8.8900
83 C2c C 40.1100 -8.1900
84 C2b C 38.8500 -8.8900
85 C1a C 40.1100 -6.7900
86 P1b P 30.8700 -11.3400
87 O2c O 29.4000 -11.3400
88 O1c O 30.8700 -9.8700
89 O1c O 30.8700 -12.8100
90 P1b P 27.9300 -11.3400
91 O1c O 27.9300 -9.8700
92 O1c O 27.9300 -12.8100
93 C5a C 27.4499 -15.0599
94 C1a C 29.0822 -14.5123
95 O5a O 27.4499 -16.4599
96 P1b P 14.0000 -18.0600
97 O1c O 14.0000 -16.6600
98 O1c O 14.0000 -19.4600
99 O1c O 12.6000 -18.0600
100 C1b C 36.5400 -8.8900
101 C2c C 35.2800 -8.1900
102 C1a C 35.2800 -6.7900
103 C1b C 34.0900 -10.2900
104 C2b C 34.0900 -8.8900
105 C1b C 36.5400 -8.8900
106 C2c C 35.2800 -8.1900
107 C1a C 35.2800 -6.7900
108 C1b C 34.0900 -10.2900
109 C2b C 34.0900 -8.8900
110 C1b C 36.5400 -8.8900
111 C2c C 35.2800 -8.1900
112 C1a C 35.2800 -6.7900
113 C1b C 34.0900 -10.2900
114 C2b C 34.0900 -8.8900
115 C1b C 36.5400 -8.8900
116 C2c C 35.2800 -8.1900
117 C1a C 35.2800 -6.7900
118 C1b C 34.0900 -10.2900
119 C2b C 34.0900 -8.8900
120 C1b C 36.5400 -8.8900
121 C2c C 35.2800 -8.1900
122 C1a C 35.2800 -6.7900
123 C1b C 34.0900 -10.2900
124 C2b C 34.0900 -8.8900
125 C1b C 36.5400 -8.8900
126 C2c C 35.2800 -8.1900
127 C1a C 35.2800 -6.7900
128 C1b C 34.0900 -10.2900
129 C2b C 34.0900 -8.8900
130 C1b C 36.5400 -8.8900
131 C2c C 35.2800 -8.1900
132 C1a C 35.2800 -6.7900
133 C1b C 34.0900 -10.2900
134 C2b C 34.0900 -8.8900
BOND 135
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 1
5 2 6 1 #Down
6 3 7 1
7 3 8 1 #Down
8 4 9 1
9 5 10 1
10 5 11 1 #Up
11 12 6 1 #Up
12 7 13 1 #Down
13 9 14 1
14 9 15 1 #Up
15 11 16 1
16 12 17 1
17 12 18 1
18 14 19 1
19 14 20 2
20 17 21 1
21 17 22 1 #Down
22 18 23 1
23 24 19 1 #Up
24 21 25 1
25 21 26 1 #Up
26 22 27 1
27 23 28 1 #Up
28 24 29 1
29 24 30 1
30 25 31 1 #Down
31 27 32 1
32 27 33 2
33 28 34 1
34 29 35 1
35 29 36 2
36 37 35 1 #Down
37 37 38 1
38 37 39 1
39 38 40 1
40 39 41 1
41 39 42 2
42 40 43 1
43 43 44 1
44 43 45 2
45 46 44 1 #Up
46 46 47 1
47 46 48 1
48 47 49 1
49 47 50 2
50 48 51 1
51 52 49 1 #Down
52 51 53 1
53 52 54 1
54 52 55 1
55 53 56 1
56 54 57 1
57 54 58 2
58 56 59 1
59 60 57 1 #Down
60 60 61 1
61 60 62 1
62 61 63 1
63 61 64 2
64 7 10 1
65 23 25 1
66 76 77 1
67 77 78 1
68 78 79 2
69 78 80 1
70 79 81 1
71 74 76 1
72 72 73 1
73 73 74 2
74 81 82 1
75 82 83 1
76 83 84 2
77 83 85 1
78 84 65 1
79 73 75 1
80 71 86 1
81 86 87 1
82 86 88 1
83 86 89 2
84 87 90 1
85 90 13 1
86 90 91 1
87 90 92 2
88 8 93 1
89 93 94 1
90 93 95 2
91 41 96 1
92 96 97 2
93 96 98 1
94 96 99 1
95 65 66 1
96 67 68 1
97 67 66 1
98 69 70 1
99 70 67 2
100 69 100 1
101 101 102 1
102 101 100 1
103 103 104 1
104 104 101 2
105 103 105 1
106 106 107 1
107 106 105 1
108 108 109 1
109 109 106 2
110 108 110 1
111 111 112 1
112 111 110 1
113 113 114 1
114 114 111 2
115 113 115 1
116 116 117 1
117 116 115 1
118 118 119 1
119 119 116 2
120 118 120 1
121 121 122 1
122 121 120 1
123 123 124 1
124 124 121 2
125 123 125 1
126 126 127 1
127 126 125 1
128 128 129 1
129 129 126 2
130 128 130 1
131 131 132 1
132 131 130 1
133 133 134 1
134 134 131 2
135 133 71 1
BRACKET 1 33.7400 -11.3400 33.7400 -6.1600
1 36.8200 -6.1600 36.8200 -11.3400
1 8
ORIGINAL 1 66 67 68 69 70
REPEAT 1 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115
1 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131
1 132 133 134
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