Entry |
|
Name |
4'-Dephosphorylated 1-PEtN-KDO-lipid A
|
Formula |
C122H230N3O29P
|
Exact mass |
2232.6353
|
Mol weight |
2234.10
|
Structure |
|
Reaction |
|
Pathway |
map00540 | Lipopolysaccharide biosynthesis |
|
Module |
M00867 | KDO2-lipid A modification pathway |
|
Enzyme |
3.1.1.- 3.1.3.-
|
Brite |
Lipids [BR:br08002]
SL Saccharolipids
SL02 Acylaminosugar glycans
C21997 4'-Dephosphorylated 1-PEtN-KDO-lipid A
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 155
1 C1y C 13.8498 -13.5000
2 C1y C 12.6607 -12.8006
3 C1y C 15.1089 -12.8006
4 O7a O 13.8498 -14.8991
5 C1y C 12.6607 -11.4017
6 O1a O 11.4716 -13.5000
7 C1y C 15.1089 -11.4017
8 N1b N 16.2981 -13.5000
9 C7a C 12.6607 -15.5986
10 O2x O 13.8498 -10.7022
11 C1b C 11.4017 -10.7022
12 O2a O 16.2981 -10.7022
13 C5a C 16.2981 -14.8991
14 C1b C 12.6607 -16.9974
15 O6a O 11.4716 -14.8991
16 O2a O 11.4017 -9.3032
17 C1b C 17.4872 -10.0726
18 O5a O 15.1089 -15.5986
19 C1c C 11.4716 -17.6970
20 C1z C 11.4716 -7.9042
21 C1y C 18.7462 -10.7022
22 C1b C 11.4716 -19.0960
23 O7a O 10.2824 -16.9974
24 C1x C 10.2125 -8.6036
25 O2x O 11.4716 -6.5053
26 C6a C 12.7306 -8.4637
27 C1y C 18.7462 -12.1010
28 O2x O 19.9354 -10.0726
29 C1b C 10.2824 -19.7955
30 C1y C 9.0234 -7.9042
31 C1y C 10.2125 -5.8058
32 O6a O 12.8006 -9.6529
33 O6a O 13.8498 -7.6943
34 C1y C 19.9354 -12.8006
35 O1a O 17.4872 -12.4509
36 C1y C 21.1245 -10.7022
37 C1b C 10.2824 -21.1945
38 O1a O 7.9042 -8.6736
39 C1y C 9.0234 -6.5053
40 C1c C 10.1425 -4.4068
41 C1y C 21.1245 -12.1010
42 O7a O 19.9354 -14.1996
43 O2b O 22.3836 -10.0726
44 C1b C 9.0234 -21.8938
45 O1a O 7.7643 -5.8758
46 C1b C 11.2618 -3.6373
47 O1a O 8.8834 -3.7772
48 N1b N 23.1530 -12.8006
49 C7a C 21.1245 -14.8991
50 P1b P 22.3836 -8.6736
51 C1b C 9.0234 -23.2929
52 O1a O 11.2618 -2.3083
53 C5a C 24.4121 -12.1010
54 O6a O 22.3836 -14.1996
55 O1c O 20.9147 -8.6036
56 O1c O 22.3136 -7.2047
57 O2b O 23.7126 -8.6036
58 C1b C 7.8342 -23.9924
59 O5a O 24.4820 -10.7022
60 C1b C 7.8342 -25.3914
61 C1b C 6.6452 -26.0909
62 C1b C 6.6452 -27.4898
63 C1b C 5.3860 -28.1893
64 C1b C 5.3860 -29.5883
65 C1b C 25.6013 -12.8006
66 C1c C 25.6013 -14.1996
67 C1b C 26.8602 -14.8991
68 C1b C 26.8602 -16.2981
69 C1b C 28.0494 -16.9974
70 C1b C 28.0494 -18.3965
71 C1b C 29.2386 -19.0960
72 C1b C 29.2386 -20.4950
73 C1b C 30.4977 -21.1945
74 C1b C 30.4977 -22.5934
75 C1b C 31.6867 -23.2929
76 C1b C 31.6867 -24.6919
77 C1b C 32.8758 -25.3914
78 C1b C 32.8758 -26.7903
79 C1b C 34.1350 -27.4898
80 C1b C 34.1350 -28.8888
81 C1a C 35.3941 -29.5883
82 O1a O 24.4121 -14.8991
83 C1b C 21.1245 -16.2981
84 C1c C 22.3136 -16.9974
85 C1b C 22.3136 -18.3965
86 C1b C 23.5726 -19.0960
87 C1b C 23.5726 -20.4950
88 C1b C 24.7618 -21.1945
89 C1b C 24.7618 -22.5934
90 C1b C 25.9510 -23.2929
91 C1b C 25.9510 -24.6919
92 C1b C 27.2100 -25.3914
93 C1b C 27.2100 -26.7903
94 C1b C 28.3991 -27.4898
95 C1b C 28.3991 -28.8888
96 C1b C 29.5883 -29.5883
97 C1a C 29.5883 -30.9873
98 O1a O 23.5726 -16.2981
99 C1b C 17.4872 -15.5986
100 C1b C 4.1970 -30.2878
101 C1a C 4.1970 -31.6867
102 C7a C 9.0934 -17.6970
103 C1b C 9.0934 -19.0960
104 C1b C 7.8342 -19.7955
105 C1b C 7.8342 -21.1945
106 C1b C 6.6452 -21.8938
107 C1b C 6.6452 -23.2929
108 C1b C 5.4560 -23.9924
109 C1b C 5.4560 -25.3914
110 C1b C 4.2669 -26.0909
111 C1b C 4.2669 -27.4898
112 C1b C 3.0078 -28.1893
113 C1b C 3.0078 -29.5883
114 C1b C 1.8187 -30.2878
115 C1a C 1.8187 -31.6867
116 C1c C 17.4872 -16.9974
117 C1b C 16.2981 -17.6970
118 C1b C 16.2981 -19.0960
119 C1b C 15.1089 -19.7955
120 C1b C 15.1089 -21.1945
121 C1b C 13.8498 -21.8938
122 C1b C 13.8498 -23.2929
123 C1b C 12.6607 -23.9924
124 C1b C 12.6607 -25.3914
125 C1b C 11.4716 -26.0909
126 C1b C 11.4716 -27.4898
127 C1b C 10.2125 -28.1893
128 C1b C 10.2125 -29.5883
129 C1b C 9.0234 -30.2878
130 C1b C 9.0234 -31.6867
131 C1a C 7.8342 -32.3862
132 O7a O 18.6762 -17.6970
133 C7a C 18.6762 -19.0960
134 C1b C 17.4872 -19.7955
135 C1b C 17.4872 -21.1945
136 C1b C 16.2981 -21.8938
137 C1b C 16.2981 -23.2929
138 C1b C 15.0390 -23.9924
139 C1b C 15.0390 -25.3914
140 C1b C 13.8498 -26.0909
141 C1b C 13.8498 -27.4898
142 C1b C 12.6607 -28.1893
143 C1b C 12.6607 -29.5883
144 C1b C 11.4017 -30.2878
145 C1b C 11.4017 -31.6867
146 C1b C 10.2125 -32.3862
147 C1b C 10.2125 -33.7852
148 C1b C 9.0234 -34.4847
149 C1b C 9.0234 -35.8837
150 C1a C 7.7643 -36.5831
151 O6a O 19.8654 -19.7955
152 C1b C 24.9017 -7.9042
153 C1b C 26.1608 -8.6036
154 N1a N 27.3499 -7.9042
155 O6a O 7.8895 -17.0085
BOND 157
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 7 12 1 #Up
12 8 13 1
13 9 14 1
14 9 15 2
15 11 16 1
16 12 17 1
17 13 18 2
18 14 19 1
19 16 20 1
20 21 17 1 #Up
21 19 22 1
22 19 23 1 #Up
23 20 24 1
24 20 25 1
25 20 26 1 #Up
26 21 27 1
27 21 28 1
28 22 29 1
29 24 30 1
30 25 31 1
31 26 32 1
32 26 33 2
33 27 34 1
34 27 35 1 #Down
35 28 36 1
36 29 37 1
37 30 38 1 #Up
38 30 39 1
39 31 40 1 #Up
40 34 41 1
41 34 42 1 #Up
42 36 43 1 #Down
43 37 44 1
44 39 45 1 #Up
45 40 46 1
46 40 47 1 #Down
47 41 48 1 #Down
48 42 49 1
49 43 50 1
50 44 51 1
51 46 52 1
52 48 53 1
53 49 54 2
54 50 55 1
55 50 56 2
56 50 57 1
57 51 58 1
58 53 59 2
59 58 60 1
60 60 61 1
61 61 62 1
62 62 63 1
63 63 64 1
64 7 10 1
65 31 39 1
66 36 41 1
67 53 65 1
68 65 66 1
69 66 67 1
70 67 68 1
71 68 69 1
72 69 70 1
73 70 71 1
74 71 72 1
75 72 73 1
76 73 74 1
77 74 75 1
78 75 76 1
79 76 77 1
80 77 78 1
81 78 79 1
82 79 80 1
83 80 81 1
84 66 82 1 #Up
85 49 83 1
86 83 84 1
87 84 85 1
88 85 86 1
89 86 87 1
90 87 88 1
91 88 89 1
92 89 90 1
93 90 91 1
94 91 92 1
95 92 93 1
96 93 94 1
97 94 95 1
98 95 96 1
99 96 97 1
100 84 98 1 #Down
101 13 99 1
102 64 100 1
103 100 101 1
104 23 102 1
105 102 103 1
106 103 104 1
107 104 105 1
108 105 106 1
109 106 107 1
110 107 108 1
111 108 109 1
112 109 110 1
113 110 111 1
114 111 112 1
115 112 113 1
116 113 114 1
117 114 115 1
118 99 116 1
119 116 117 1
120 117 118 1
121 118 119 1
122 119 120 1
123 120 121 1
124 121 122 1
125 122 123 1
126 123 124 1
127 124 125 1
128 125 126 1
129 126 127 1
130 127 128 1
131 128 129 1
132 129 130 1
133 130 131 1
134 116 132 1 #Down
135 132 133 1
136 133 134 1
137 134 135 1
138 135 136 1
139 136 137 1
140 137 138 1
141 138 139 1
142 139 140 1
143 140 141 1
144 141 142 1
145 142 143 1
146 143 144 1
147 144 145 1
148 145 146 1
149 146 147 1
150 147 148 1
151 148 149 1
152 149 150 1
153 133 151 2
154 57 152 1
155 152 153 1
156 153 154 1
157 102 155 2
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