COMPOUND: C21991
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Entry
C21991 Compound
Name
Palmitoleoyl-myristoyl-KDO2-lipid A;
(KDO)2-(palmitoleoyl-myristoyl)-lipid A;
Cold adapted KDO2-lipid A
Formula
C114H208N2O39P2
Exact mass
2291.3829
Mol weight
2292.8088
Structure
Mol file
KCF file
DB search
Reaction
R12197
Pathway
map00540
Lipopolysaccharide biosynthesis
Enzyme
2.3.1.243
Brite
Lipids [BR:
br08002
]
SL Saccharolipids
SL02 Acylaminosugar glycans
C21991 Palmitoleoyl-myristoyl-KDO2-lipid A
BRITE hierarchy
Other DBs
PubChem:
384585052
LinkDB
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KCF data
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ATOM 157
1 C1y C 15.6011 -13.5797
2 C1y C 16.8190 -12.8797
3 C1y C 14.3927 -12.8797
4 O7a O 15.6011 -14.9799
5 C1y C 16.8190 -11.4701
6 N1b N 18.0269 -13.6498
7 C1y C 14.3927 -11.4701
8 O2b O 13.1657 -13.5797
9 C7a C 14.3927 -15.6894
10 O2x O 15.6011 -10.7702
11 O2a O 18.0269 -10.7702
12 C5a C 18.0269 -14.9799
13 C1b C 13.1657 -10.7702
14 P1b P 11.7656 -13.5703
15 C1b C 14.4025 -17.0892
16 O6a O 13.1751 -14.9892
17 C1b C 19.2450 -10.0703
18 C1b C 19.2450 -15.6798
19 O5a O 16.8284 -15.6798
20 O2a O 13.1657 -9.3702
21 O1c O 11.7561 -12.1700
22 O1c O 10.3559 -13.5703
23 O1c O 11.7561 -14.9799
24 C1c C 13.1751 -17.7891
25 C1y C 20.4721 -10.7702
26 C1c C 19.2544 -17.0892
27 C1z C 13.1559 -7.9606
28 C1b C 13.1751 -19.1989
29 O7a O 11.9574 -17.0892
30 C1y C 20.4721 -12.1798
31 O2x O 21.6803 -10.0703
32 O7a O 20.5421 -17.7988
33 C1b C 18.0366 -17.7891
34 C1x C 11.9382 -8.6608
35 O2x O 13.1559 -6.5511
36 C6a C 14.4312 -8.4595
37 C1b C 11.9668 -19.8988
38 C1y C 21.6803 -12.8797
39 O1a O 19.2450 -12.6695
40 C1y C 22.8983 -10.7702
41 C7a C 20.4818 -19.1989
42 C1b C 18.0366 -19.1894
43 C1y C 10.7202 -7.9606
44 C1y C 11.9382 -5.8510
45 O6a O 14.4284 -9.8402
46 O6a O 15.5916 -7.7209
47 C1b C 11.9668 -21.2989
48 C1y C 22.8983 -12.1798
49 O7a O 21.6803 -14.2800
50 O2b O 24.1062 -10.0703
51 C1b C 19.2642 -19.8988
52 O6a O 21.6995 -19.8988
53 C1b C 16.8190 -19.8988
54 O2a O 9.6271 -8.7086
55 C1y C 10.7202 -6.5511
56 C1c C 11.8231 -4.4129
57 C1b C 10.7491 -22.0085
58 N1b N 24.1062 -12.8797
59 C7a C 22.9078 -14.9799
60 P1b P 24.1062 -8.6703
61 C1b C 19.2642 -21.3084
62 C1b C 16.8190 -21.3084
63 C1z C 8.4477 -9.4183
64 O1a O 9.4833 -5.9279
65 C1b C 12.9831 -3.6648
66 O1a O 10.5862 -3.7894
67 C1b C 10.7491 -23.4084
68 C5a C 25.3336 -12.1798
69 C1b C 22.9078 -16.3894
70 O6a O 24.1159 -14.3500
71 O1c O 22.7065 -8.6608
72 O1c O 24.0968 -7.2607
73 O1c O 25.5063 -8.6703
74 C1b C 18.0559 -22.0085
75 C1b C 15.6011 -21.9988
76 O2x O 7.2300 -8.7662
77 C1x C 8.4765 -10.8786
78 C6a C 9.6368 -10.1087
79 O1a O 12.9161 -2.2843
80 C1b C 9.5410 -24.1082
81 C1b C 26.6118 -12.8797
82 O5a O 25.3242 -10.7702
83 C1c C 24.1159 -17.0892
84 C1b C 18.0559 -23.4181
85 C1b C 15.6108 -23.4084
86 C1y C 6.0410 -9.4853
87 C1y C 7.2971 -11.5470
88 O6a O 10.8353 -9.3991
89 O6a O 9.6559 -11.4893
90 C1b C 9.5315 -25.5178
91 C1c C 26.6216 -14.2800
92 C1b C 24.1159 -18.4892
93 O1a O 25.3336 -16.3796
94 C1b C 16.8476 -24.1180
95 C1b C 14.4025 -24.1180
96 C1y C 5.9998 -10.8663
97 C1c C 4.8136 -8.8140
98 O1a O 7.3260 -12.9276
99 C1b C 8.3232 -26.2180
100 C1b C 27.7596 -14.9799
101 O1a O 25.5438 -15.1200
102 C1b C 25.3434 -19.1894
103 C1b C 16.8476 -25.5276
104 C1b C 14.4025 -25.5178
105 O1a O 4.8711 -11.5949
106 C1b C 4.8550 -7.4334
107 O1a O 3.6343 -9.5428
108 C1b C 8.3134 -27.6178
109 C1b C 27.8202 -16.4085
110 C1b C 25.3434 -20.5990
111 C1b C 15.6299 -26.2275
112 C1b C 13.1848 -26.2180
113 O1a O 3.5670 -6.7814
114 C1b C 7.1053 -28.3178
115 C1b C 28.9870 -17.1276
116 C1b C 26.5516 -21.3084
117 C1b C 13.1848 -27.6276
118 C1a C 7.1658 -29.7273
119 C1b C 28.9870 -18.5468
120 C1b C 26.5611 -22.7085
121 C1a C 11.9766 -28.3275
122 C1b C 30.2146 -19.2661
123 C1b C 27.7694 -23.3988
124 C1b C 30.2049 -20.6660
125 C1b C 27.7694 -24.7986
126 C1b C 31.4228 -21.3756
127 C1b C 28.9870 -25.5084
128 C1b C 31.4131 -22.7754
129 C1b C 28.9776 -26.9082
130 C1b C 32.6311 -23.4851
131 C1b C 30.1954 -27.6084
132 C1b C 32.6213 -24.8849
133 C1a C 30.1954 -29.0179
134 C1a C 33.8389 -25.5945
135 C2b C 15.6299 -27.6267
136 C2b C 16.8417 -28.3263
137 C1b C 18.0535 -27.6267
138 C1b C 19.2653 -28.3263
139 C1b C 20.4771 -27.6267
140 C1b C 21.6888 -28.3263
141 C1b C 22.9006 -27.6267
142 C1a C 24.1124 -28.3263
143 C7a C 10.7592 -17.7826
144 C1b C 10.7589 -19.1830
145 C1b C 9.5461 -19.8828
146 C1b C 9.5457 -21.2830
147 C1b C 8.3329 -21.9828
148 C1b C 8.3326 -23.3830
149 C1b C 7.1198 -24.0828
150 C1b C 7.1194 -25.4831
151 C1b C 5.9065 -26.1829
152 C1b C 5.9062 -27.5831
153 C1b C 4.6934 -28.2830
154 C1b C 4.6931 -29.6832
155 C1b C 3.4803 -30.3831
156 C1a C 3.4799 -31.7834
157 O6a O 9.5635 -17.0928
BOND 160
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 6 12 1
12 7 13 1 #Up
13 8 14 1
14 9 15 1
15 9 16 2
16 11 17 1
17 12 18 1
18 12 19 2
19 13 20 1
20 14 21 1
21 14 22 1
22 14 23 2
23 15 24 1
24 25 17 1 #Up
25 18 26 1
26 20 27 1
27 24 28 1
28 24 29 1 #Up
29 25 30 1
30 25 31 1
31 26 32 1 #Down
32 26 33 1
33 27 34 1
34 27 35 1
35 27 36 1 #Up
36 28 37 1
37 30 38 1
38 30 39 1 #Down
39 31 40 1
40 32 41 1
41 33 42 1
42 34 43 1
43 35 44 1
44 36 45 1
45 36 46 2
46 37 47 1
47 38 48 1
48 38 49 1 #Up
49 40 50 1 #Down
50 41 51 1
51 41 52 2
52 42 53 1
53 43 54 1 #Up
54 43 55 1
55 44 56 1 #Up
56 47 57 1
57 48 58 1 #Down
58 49 59 1
59 50 60 1
60 51 61 1
61 53 62 1
62 63 54 1 #Down
63 55 64 1 #Up
64 56 65 1
65 56 66 1 #Down
66 57 67 1
67 58 68 1
68 59 69 1
69 59 70 2
70 60 71 1
71 60 72 1
72 60 73 2
73 61 74 1
74 62 75 1
75 63 76 1
76 63 77 1
77 63 78 1 #Up
78 65 79 1
79 67 80 1
80 68 81 1
81 68 82 2
82 69 83 1
83 74 84 1
84 75 85 1
85 76 86 1
86 77 87 1
87 78 88 1
88 78 89 2
89 80 90 1
90 81 91 1
91 83 92 1
92 83 93 1 #Down
93 84 94 1
94 85 95 1
95 86 96 1
96 86 97 1 #Up
97 87 98 1 #Up
98 90 99 1
99 91 100 1
100 91 101 1 #Up
101 92 102 1
102 94 103 1
103 95 104 1
104 96 105 1 #Up
105 97 106 1
106 97 107 1 #Down
107 99 108 1
108 100 109 1
109 102 110 1
110 103 111 1
111 104 112 1
112 106 113 1
113 108 114 1
114 109 115 1
115 110 116 1
116 112 117 1
117 114 118 1
118 115 119 1
119 116 120 1
120 117 121 1
121 119 122 1
122 120 123 1
123 122 124 1
124 123 125 1
125 124 126 1
126 125 127 1
127 126 128 1
128 127 129 1
129 128 130 1
130 129 131 1
131 130 132 1
132 131 133 1
133 132 134 1
134 7 10 1
135 40 48 1
136 44 55 1
137 87 96 1
138 111 135 1
139 135 136 2
140 136 137 1
141 137 138 1
142 138 139 1
143 139 140 1
144 140 141 1
145 141 142 1
146 29 143 1
147 143 144 1
148 144 145 1
149 145 146 1
150 146 147 1
151 147 148 1
152 148 149 1
153 149 150 1
154 150 151 1
155 151 152 1
156 152 153 1
157 153 154 1
158 154 155 1
159 155 156 1
160 143 157 2
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