Showing NP-Card for LPS core (NP0336489)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 06:29:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 06:29:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0336489 | |||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | LPS core | |||||||||||||||||||||||||||||||||||||||||||||
| Description | LPS core, also known as ra-LPS, belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. LPS core is an extremely strong acidic compound (based on its pKa). LPS core was first documented in 1998 (PMID: 9791168). In humans, LPS core is involved in succinate signalling. | |||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0336489 (LPS core)
Mrv0541 02241212232D
287299 0 0 1 0 999 V2000
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M END
3D SDF for NP0336489 (LPS core)
Mrv0541 02241212232D
287299 0 0 1 0 999 V2000
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19.7073 -13.1378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.7645 -13.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3914 -12.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0805 -14.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3341 -11.8538 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.0755 -12.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6961 -11.1124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9722 -12.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5191 -11.0552 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.3421 -10.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4619 -10.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5763 -11.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3177 -12.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3749 -13.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1163 -13.4253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.1017 -9.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3830 -9.5377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.8119 -9.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3747 -8.7127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.8035 -8.6982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.0849 -8.2930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6728 -9.9575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6561 -8.3075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0766 -7.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5137 -8.2785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.2324 -8.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5054 -7.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8653 -8.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5798 -7.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5798 -7.0721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.2942 -8.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2942 -6.6596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.0087 -7.8972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0087 -7.0721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.8653 -6.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2942 -5.8347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7232 -6.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7232 -8.3097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.7232 -9.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4376 -7.8972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0087 -9.5471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9415 -7.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2271 -8.3075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9415 -7.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5126 -7.8950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2271 -6.6574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5126 -7.0699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2271 -9.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7981 -6.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2271 -5.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9415 -5.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9415 -4.5949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2271 -4.1824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6561 -4.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2271 -3.3574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.6561 -3.3574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9415 -2.9449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5126 -4.5949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5126 -2.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9415 -2.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3705 -2.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0850 -3.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8011 -6.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0866 -5.9089 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5156 -5.9089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0866 -5.0839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5156 -5.0839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8011 -4.6714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3722 -6.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3722 -4.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8011 -3.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2300 -4.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9445 -5.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6577 -5.9089 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9432 -6.3214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6577 -5.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2287 -5.9089 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9432 -4.6714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2287 -5.0839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9432 -7.1464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5143 -6.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5143 -4.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9432 -3.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2287 -3.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2287 -7.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2287 -8.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5143 -7.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4377 -7.0721 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.1521 -7.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8502 -6.3576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0252 -7.7866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
6 5 1 0 0 0 0
1 7 1 1 0 0 0
2 8 1 1 0 0 0
4 9 1 6 0 0 0
6 10 1 6 0 0 0
5 11 1 6 0 0 0
12 11 1 0 0 0 0
13 28 1 6 0 0 0
14 13 1 0 0 0 0
14100 1 1 0 0 0
15 14 1 0 0 0 0
15 83 1 6 0 0 0
13 16 1 0 0 0 0
16 29 1 1 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
15 18 1 0 0 0 0
18 27 1 1 0 0 0
19 26 1 1 0 0 0
19 20 1 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 6 0 0 0
21 22 1 0 0 0 0
21 69 1 1 0 0 0
23 22 1 0 0 0 0
22 36 1 6 0 0 0
24 23 1 0 0 0 0
23 31 1 6 0 0 0
26 27 1 0 0 0 0
28134 1 0 0 0 0
29 30 1 0 0 0 0
31 34 1 0 0 0 0
34 32 2 0 0 0 0
34 33 1 0 0 0 0
34 35 1 0 0 0 0
36 40 1 0 0 0 0
40 37 2 0 0 0 0
42 38 1 0 0 0 0
38 51 1 0 0 0 0
51 39 1 0 0 0 0
39 40 1 0 0 0 0
44 41 1 0 0 0 0
41 42 1 0 0 0 0
43 44 1 0 0 0 0
47 43 1 0 0 0 0
48 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
49 48 1 0 0 0 0
49 50 1 0 0 0 0
51 52 1 6 0 0 0
56 53 2 0 0 0 0
58 54 1 0 0 0 0
54 67 1 0 0 0 0
67 55 1 0 0 0 0
55 56 1 0 0 0 0
69 56 1 0 0 0 0
60 57 1 0 0 0 0
57 58 1 0 0 0 0
59 60 1 0 0 0 0
63 59 1 0 0 0 0
64 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
65 64 1 0 0 0 0
65 66 1 0 0 0 0
67 68 1 1 0 0 0
73 70 2 0 0 0 0
75 71 1 0 0 0 0
71 82 1 0 0 0 0
82 72 1 0 0 0 0
72 73 1 0 0 0 0
99 73 1 0 0 0 0
77 74 1 0 0 0 0
74 75 1 0 0 0 0
76 77 1 0 0 0 0
80 76 1 0 0 0 0
81 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
86 84 1 0 0 0 0
98 86 1 0 0 0 0
89 87 1 0 0 0 0
87 98 1 0 0 0 0
91 88 1 0 0 0 0
88 89 1 0 0 0 0
90 91 1 0 0 0 0
94 90 1 0 0 0 0
95 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
96 95 1 0 0 0 0
96 97 1 0 0 0 0
98 99 1 6 0 0 0
100101 1 0 0 0 0
101102 2 0 0 0 0
103101 1 0 0 0 0
115103 1 0 0 0 0
106104 1 0 0 0 0
104115 1 0 0 0 0
108105 1 0 0 0 0
105106 1 0 0 0 0
107108 1 0 0 0 0
111107 1 0 0 0 0
112109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
113112 1 0 0 0 0
113114 1 0 0 0 0
115116 1 1 0 0 0
116120 1 0 0 0 0
120117 2 0 0 0 0
122118 1 0 0 0 0
118131 1 0 0 0 0
131119 1 0 0 0 0
119120 1 0 0 0 0
124121 1 0 0 0 0
121122 1 0 0 0 0
123124 1 0 0 0 0
127123 1 0 0 0 0
128125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
129128 1 0 0 0 0
129130 1 0 0 0 0
134132 2 0 0 0 0
134133 1 0 0 0 0
134135 1 0 0 0 0
137136 1 0 0 0 0
138136 1 0 0 0 0
139137 1 0 0 0 0
140138 1 0 0 0 0
141139 1 0 0 0 0
141140 1 0 0 0 0
136142 1 1 0 0 0
139143 1 1 0 0 0
141144 1 6 0 0 0
140145 1 1 0 0 0
146145 1 0 0 0 0
145147 1 1 0 0 0
148146 1 0 0 0 0
136 30 1 6 0 0 0
149142 1 0 0 0 0
150142 2 0 0 0 0
152151 1 0 0 0 0
153151 1 0 0 0 0
154152 1 0 0 0 0
155153 1 0 0 0 0
156154 1 0 0 0 0
156155 1 0 0 0 0
151157 1 1 0 0 0
154158 1 1 0 0 0
156159 1 6 0 0 0
155160 1 1 0 0 0
161160 1 0 0 0 0
160162 1 1 0 0 0
163161 1 0 0 0 0
151143 1 6 0 0 0
164157 1 0 0 0 0
165157 2 0 0 0 0
167166 1 0 0 0 0
168166 1 0 0 0 0
169167 1 0 0 0 0
170168 1 0 0 0 0
171169 1 0 0 0 0
171170 1 0 0 0 0
166172 1 1 0 0 0
169173 1 1 0 0 0
171174 1 6 0 0 0
170175 1 1 0 0 0
176175 1 0 0 0 0
175177 1 1 0 0 0
178176 1 0 0 0 0
166158 1 6 0 0 0
179172 1 0 0 0 0
180172 2 0 0 0 0
183182 2 0 0 0 0
184182 1 0 0 0 0
181182 1 0 0 0 0
185184 1 0 0 0 0
186185 1 0 0 0 0
187186 1 0 0 0 0
182173 1 0 0 0 0
189188 1 0 0 0 0
190188 1 0 0 0 0
191189 1 0 0 0 0
192190 1 0 0 0 0
193191 1 0 0 0 0
193192 1 0 0 0 0
144188 1 0 0 0 0
189194 1 1 0 0 0
191195 1 1 0 0 0
193196 1 6 0 0 0
192197 1 1 0 0 0
198197 1 0 0 0 0
197199 1 1 0 0 0
200198 1 0 0 0 0
202201 2 0 0 0 0
203201 1 0 0 0 0
204201 1 0 0 0 0
196201 1 0 0 0 0
206205 2 0 0 0 0
207205 1 0 0 0 0
208205 1 0 0 0 0
203205 1 0 0 0 0
209208 1 0 0 0 0
210209 1 0 0 0 0
211210 1 0 0 0 0
213212 1 0 0 0 0
214212 1 0 0 0 0
215213 1 0 0 0 0
216214 1 0 0 0 0
217215 1 0 0 0 0
217216 1 0 0 0 0
195212 1 0 0 0 0
213218 1 1 0 0 0
215219 1 1 0 0 0
217220 1 6 0 0 0
216221 1 1 0 0 0
222221 1 0 0 0 0
221223 1 1 0 0 0
224222 1 0 0 0 0
226225 1 0 0 0 0
227225 1 0 0 0 0
228226 1 0 0 0 0
229227 1 0 0 0 0
230228 1 0 0 0 0
230229 1 0 0 0 0
224225 1 0 0 0 0
226231 1 1 0 0 0
228232 1 1 0 0 0
230233 1 6 0 0 0
229234 1 1 0 0 0
235234 1 0 0 0 0
234236 1 1 0 0 0
237235 1 0 0 0 0
239238 1 0 0 0 0
240238 1 0 0 0 0
241239 1 0 0 0 0
242240 1 0 0 0 0
243241 1 0 0 0 0
243242 1 0 0 0 0
219238 1 0 0 0 0
239244 1 6 0 0 0
241 7 1 1 0 0 0
243245 1 6 0 0 0
242246 1 1 0 0 0
247246 1 0 0 0 0
249248 1 0 0 0 0
250248 1 0 0 0 0
251249 1 0 0 0 0
252250 1 0 0 0 0
253251 1 0 0 0 0
253252 1 0 0 0 0
248247 1 6 0 0 0
249254 1 6 0 0 0
251255 1 1 0 0 0
253256 1 1 0 0 0
252257 1 1 0 0 0
258257 1 0 0 0 0
260259 1 0 0 0 0
261259 1 0 0 0 0
262260 1 0 0 0 0
263261 1 0 0 0 0
264262 1 0 0 0 0
264263 1 0 0 0 0
8259 1 0 0 0 0
260265 1 6 0 0 0
262266 1 1 0 0 0
264267 1 6 0 0 0
263268 1 1 0 0 0
269268 1 0 0 0 0
271270 1 0 0 0 0
272270 1 0 0 0 0
273271 1 0 0 0 0
274272 1 0 0 0 0
275273 1 0 0 0 0
275274 1 0 0 0 0
271276 1 6 0 0 0
273277 1 1 0 0 0
275278 1 6 0 0 0
274279 1 1 0 0 0
279280 1 0 0 0 0
270265 1 1 0 0 0
281276 1 0 0 0 0
282281 1 0 0 0 0
281283 2 0 0 0 0
285284 2 0 0 0 0
286284 1 0 0 0 0
287284 1 0 0 0 0
233284 1 0 0 0 0
M END
> <DATABASE_ID>
NP0336489
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](OP(O)(=O)OCCN)[C@H](O)[C@H](O4)[C@@H](O)CO)C(O)=O)[C@H](O)[C@H](O3)[C@@H](O)CO)C(O)=O)[C@H](OC3O[C@H]([C@@H](O)CO)[C@@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](OC4O[C@H]([C@@H](O)COC5O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](OC5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C175H317N5O101P6/c1-8-14-20-26-32-38-39-45-51-57-63-69-118(202)252-98(67-61-55-49-43-36-30-24-18-12-5)77-120(204)261-152-123(180-116(200)76-97(66-60-54-48-42-35-29-23-17-11-4)251-117(201)68-62-56-50-44-37-31-25-19-13-6)160(246-91-112-130(211)151(260-119(203)75-96(192)65-59-53-47-41-34-28-22-16-10-3)122(162(257-112)280-284(236,237)238)179-115(199)74-95(191)64-58-52-46-40-33-27-21-15-9-2)259-114(150(152)277-282(230,231)232)93-248-173(170(224)225)80-107(272-174(171(226)227)78-105(128(209)144(273-174)99(193)81-181)271-175(172(228)229)79-106(276-285(239,240)249-72-70-176)129(210)145(274-175)100(194)82-182)149(148(275-173)103(197)85-185)265-167-142(223)155(159(147(264-167)102(196)84-184)279-287(243,244)281-286(241,242)250-73-71-177)268-166-141(222)154(139(220)143(262-166)104(198)90-245-164-138(219)136(217)156(278-283(233,234)235)146(263-164)101(195)83-183)266-165-140(221)153(131(212)113(258-165)92-247-163-137(218)133(214)125(206)109(87-187)254-163)267-168-158(135(216)127(208)110(88-188)255-168)270-169-157(134(215)126(207)111(89-189)256-169)269-161-121(178-94(7)190)132(213)124(205)108(86-186)253-161/h95-114,121-169,181-189,191-198,205-223H,8-93,176-177H2,1-7H3,(H,178,190)(H,179,199)(H,180,200)(H,224,225)(H,226,227)(H,228,229)(H,239,240)(H,241,242)(H,243,244)(H2,230,231,232)(H2,233,234,235)(H2,236,237,238)/t95-,96-,97-,98-,99+,100+,101+,102+,103+,104+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,121-,122-,123-,124-,125+,126-,127+,128+,129+,130-,131-,132-,133+,134+,135+,136-,137-,138+,139-,140-,141+,142+,143-,144-,145-,146-,147-,148-,149+,150-,151-,152-,153+,154+,155-,156+,157-,158-,159-,160-,161+,162-,163+,164?,165?,166?,167?,168-,169?,173-,174-,175-/m1/s1
> <INCHI_KEY>
AAXCQFOXUJMCCW-PETQGJDISA-N
> <FORMULA>
C175H317N5O101P6
> <MOLECULAR_WEIGHT>
4293.205
> <EXACT_MASS>
4290.824851063
> <JCHEM_ACCEPTOR_COUNT>
91
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
53
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4R,5S,6R)-5-{[(3S,4R,5R,6R)-5-[({[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4S,5R,6R)-6-[(1S)-2-{[(3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-(phosphonooxy)oxan-2-yl]oxy}-1-hydroxyethyl]-4-{[(3R,4S,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3-{[(3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxyoxan-2-yl]oxy}-4-{[(2R,4R,5S,6R)-4-{[(2R,4R,5R,6R)-4-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-carboxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy}-2-carboxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy}-6-[(1S)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid
> <JCHEM_LOGP>
1.5424303386666811
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-10
> <JCHEM_PKA>
0.8820576808243148
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4008670992297918
> <JCHEM_POLAR_SURFACE_AREA>
1673.800000000001
> <JCHEM_REFRACTIVITY>
963.4520000000044
> <JCHEM_ROTATABLE_BOND_COUNT>
145
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5S,6R)-5-{[(3S,4R,5R,6R)-5-({[2-aminoethoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4S,5R,6R)-6-[(1S)-2-{[(3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-(phosphonooxy)oxan-2-yl]oxy}-1-hydroxyethyl]-4-{[(3R,4S,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3-{[(3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxyoxan-2-yl]oxy}-4-{[(2R,4R,5S,6R)-4-{[(2R,4R,5R,6R)-4-{[2-aminoethoxy(hydroxy)phosphoryl]oxy}-2-carboxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy}-2-carboxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy}-6-[(1S)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0336489 (LPS core)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 23.391 -15.633 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 22.048 -14.880 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 23.410 -17.173 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 20.724 -15.666 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 22.086 -17.960 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 20.743 -17.206 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 24.715 -14.847 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 22.029 -13.340 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 19.380 -14.913 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 19.419 -17.993 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 22.105 -19.500 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 20.780 -20.286 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 25.534 -33.148 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 25.534 -34.688 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 26.867 -35.458 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 26.867 -32.378 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 28.201 -33.148 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 28.201 -34.688 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 32.208 -35.447 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 32.221 -36.987 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 33.561 -37.746 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 34.888 -36.965 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 34.875 -35.425 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 33.536 -34.666 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 30.894 -37.768 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 30.869 -34.688 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 29.535 -35.458 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 24.200 -32.378 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 26.867 -30.838 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 27.865 -29.482 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 36.203 -34.645 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 36.178 -31.565 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 34.850 -32.346 0.000 0.00 0.00 O+0 HETATM 34 P UNK 0 36.191 -33.105 0.000 0.00 0.00 P+0 HETATM 35 O UNK 0 37.518 -32.324 0.000 0.00 0.00 O+0 HETATM 36 N UNK 0 36.228 -37.725 0.000 0.00 0.00 N+0 HETATM 37 O UNK 0 37.543 -35.404 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 41.562 -37.681 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 38.895 -37.703 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 37.555 -36.944 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 44.230 -37.659 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 42.890 -36.900 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 46.897 -37.638 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 45.557 -36.879 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 50.892 -36.835 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 49.564 -37.616 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 48.224 -36.857 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 52.231 -37.594 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 53.559 -36.814 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 54.898 -37.573 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 40.223 -36.922 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 40.210 -35.382 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 34.926 -41.585 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 38.908 -39.243 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 36.241 -39.265 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 34.913 -40.045 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 41.575 -39.221 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 40.248 -40.002 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 44.242 -39.200 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 42.915 -39.981 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 48.249 -39.937 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 46.910 -39.178 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 45.582 -39.959 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 49.577 -39.157 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 50.917 -39.916 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 52.244 -39.135 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 37.580 -40.024 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 37.593 -41.564 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 33.573 -39.286 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 21.551 -41.628 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 17.531 -39.351 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 20.199 -39.329 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 21.539 -40.088 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 14.864 -39.373 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 16.204 -40.132 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 12.197 -39.394 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 13.537 -40.153 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 8.202 -40.197 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 9.530 -39.416 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 10.869 -40.175 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 6.862 -39.438 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 18.871 -40.110 0.000 0.00 0.00 C+0 HETATM 83 N UNK 0 26.867 -36.998 0.000 0.00 0.00 N+0 HETATM 84 C UNK 0 25.533 -37.768 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 25.533 -39.308 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 24.200 -36.998 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 21.533 -36.997 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 18.865 -36.997 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 20.199 -37.767 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 16.198 -36.997 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 17.531 -37.767 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 12.197 -37.766 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 13.530 -36.996 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 14.864 -37.766 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 10.863 -36.996 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 9.529 -37.766 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 8.196 -36.996 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 22.866 -37.767 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 22.866 -39.307 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 24.200 -35.458 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 22.866 -34.688 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 22.866 -33.148 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 21.533 -35.457 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 18.865 -35.458 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 16.198 -35.458 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 17.531 -34.688 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 13.530 -35.458 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 14.864 -34.688 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 9.530 -34.688 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 10.863 -35.458 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 12.197 -34.688 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 8.196 -35.458 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 6.862 -34.688 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 5.529 -35.458 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 20.199 -34.688 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 20.199 -33.148 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 18.847 -30.848 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 14.864 -33.191 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 17.531 -33.169 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 18.859 -32.388 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 12.197 -33.212 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 13.524 -32.432 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 9.530 -33.234 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 10.857 -32.453 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 5.523 -32.496 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 6.862 -33.256 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 8.190 -32.475 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 4.195 -33.277 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 2.855 -32.518 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 1.528 -33.299 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 16.191 -32.410 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 24.188 -29.298 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 25.534 -30.068 0.000 0.00 0.00 O+0 HETATM 134 P UNK 0 24.200 -30.838 0.000 0.00 0.00 P+0 HETATM 135 O UNK 0 22.866 -30.068 0.000 0.00 0.00 O+0 HETATM 136 C UNK 0 29.502 -29.077 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 28.621 -27.813 0.000 0.00 0.00 C+0 HETATM 138 O UNK 0 31.036 -28.946 0.000 0.00 0.00 O+0 HETATM 139 C UNK 0 29.276 -26.419 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 31.691 -27.552 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 30.810 -26.288 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 29.352 -30.481 0.000 0.00 0.00 C+0 HETATM 143 O UNK 0 28.396 -25.155 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 31.465 -24.894 0.000 0.00 0.00 O+0 HETATM 145 C UNK 0 33.225 -27.422 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 34.105 -28.685 0.000 0.00 0.00 C+0 HETATM 147 O UNK 0 33.880 -26.028 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 33.451 -30.079 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 27.944 -31.105 0.000 0.00 0.00 O+0 HETATM 150 O UNK 0 30.597 -31.388 0.000 0.00 0.00 O+0 HETATM 151 C UNK 0 27.426 -23.775 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 26.566 -25.053 0.000 0.00 0.00 C+0 HETATM 153 O UNK 0 26.750 -22.392 0.000 0.00 0.00 O+0 HETATM 154 C UNK 0 25.030 -24.947 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 25.213 -22.286 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 24.353 -23.563 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 28.790 -23.407 0.000 0.00 0.00 C+0 HETATM 158 O UNK 0 23.947 -26.280 0.000 0.00 0.00 O+0 HETATM 159 O UNK 0 22.817 -23.457 0.000 0.00 0.00 O+0 HETATM 160 C UNK 0 24.537 -20.902 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 25.397 -19.625 0.000 0.00 0.00 C+0 HETATM 162 O UNK 0 23.001 -20.796 0.000 0.00 0.00 O+0 HETATM 163 O UNK 0 26.933 -19.730 0.000 0.00 0.00 O+0 HETATM 164 O UNK 0 29.881 -24.493 0.000 0.00 0.00 O+0 HETATM 165 O UNK 0 29.185 -21.918 0.000 0.00 0.00 O+0 HETATM 166 C UNK 0 19.981 -25.503 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 19.981 -27.043 0.000 0.00 0.00 C+0 HETATM 168 O UNK 0 18.647 -24.733 0.000 0.00 0.00 O+0 HETATM 169 C UNK 0 18.647 -27.813 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 17.314 -25.503 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 17.314 -27.043 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 20.907 -24.436 0.000 0.00 0.00 C+0 HETATM 173 O UNK 0 18.703 -29.465 0.000 0.00 0.00 O+0 HETATM 174 O UNK 0 15.980 -27.813 0.000 0.00 0.00 O+0 HETATM 175 C UNK 0 15.980 -24.733 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 15.980 -23.193 0.000 0.00 0.00 C+0 HETATM 177 O UNK 0 14.646 -25.503 0.000 0.00 0.00 O+0 HETATM 178 O UNK 0 17.314 -22.423 0.000 0.00 0.00 O+0 HETATM 179 O UNK 0 22.419 -24.728 0.000 0.00 0.00 O+0 HETATM 180 O UNK 0 20.404 -22.981 0.000 0.00 0.00 O+0 HETATM 181 O UNK 0 17.515 -31.614 0.000 0.00 0.00 O+0 HETATM 182 P UNK 0 16.716 -30.297 0.000 0.00 0.00 P+0 HETATM 183 O UNK 0 15.917 -28.981 0.000 0.00 0.00 O+0 HETATM 184 O UNK 0 15.399 -31.097 0.000 0.00 0.00 O+0 HETATM 185 C UNK 0 14.049 -30.356 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 12.733 -31.155 0.000 0.00 0.00 C+0 HETATM 187 N UNK 0 11.532 -30.314 0.000 0.00 0.00 N+0 HETATM 188 C UNK 0 32.742 -24.034 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 32.635 -22.497 0.000 0.00 0.00 C+0 HETATM 190 O UNK 0 34.126 -24.709 0.000 0.00 0.00 O+0 HETATM 191 C UNK 0 33.912 -21.637 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 35.403 -23.848 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 35.296 -22.312 0.000 0.00 0.00 C+0 HETATM 194 O UNK 0 31.251 -21.822 0.000 0.00 0.00 O+0 HETATM 195 O UNK 0 33.806 -20.100 0.000 0.00 0.00 O+0 HETATM 196 O UNK 0 36.573 -21.452 0.000 0.00 0.00 O+0 HETATM 197 C UNK 0 36.787 -24.524 0.000 0.00 0.00 C+0 HETATM 198 C UNK 0 36.894 -26.060 0.000 0.00 0.00 C+0 HETATM 199 O UNK 0 38.064 -23.663 0.000 0.00 0.00 O+0 HETATM 200 O UNK 0 35.617 -26.921 0.000 0.00 0.00 O+0 HETATM 201 P UNK 0 37.957 -22.127 0.000 0.00 0.00 P+0 HETATM 202 O UNK 0 39.341 -22.803 0.000 0.00 0.00 O+0 HETATM 203 O UNK 0 38.633 -20.743 0.000 0.00 0.00 O+0 HETATM 204 O UNK 0 37.281 -23.511 0.000 0.00 0.00 O+0 HETATM 205 P UNK 0 40.169 -20.636 0.000 0.00 0.00 P+0 HETATM 206 O UNK 0 41.705 -20.530 0.000 0.00 0.00 O+0 HETATM 207 O UNK 0 40.062 -19.100 0.000 0.00 0.00 O+0 HETATM 208 O UNK 0 40.276 -22.173 0.000 0.00 0.00 O+0 HETATM 209 C UNK 0 41.660 -22.849 0.000 0.00 0.00 C+0 HETATM 210 C UNK 0 41.766 -24.385 0.000 0.00 0.00 C+0 HETATM 211 N UNK 0 43.150 -25.061 0.000 0.00 0.00 N+0 HETATM 212 C UNK 0 33.790 -18.560 0.000 0.00 0.00 C+0 HETATM 213 C UNK 0 32.448 -17.804 0.000 0.00 0.00 C+0 HETATM 214 O UNK 0 35.116 -17.777 0.000 0.00 0.00 O+0 HETATM 215 C UNK 0 32.433 -16.264 0.000 0.00 0.00 C+0 HETATM 216 C UNK 0 35.100 -16.237 0.000 0.00 0.00 C+0 HETATM 217 C UNK 0 33.758 -15.480 0.000 0.00 0.00 C+0 HETATM 218 O UNK 0 31.123 -18.587 0.000 0.00 0.00 O+0 HETATM 219 O UNK 0 31.091 -15.507 0.000 0.00 0.00 O+0 HETATM 220 O UNK 0 33.743 -13.940 0.000 0.00 0.00 O+0 HETATM 221 C UNK 0 36.426 -15.453 0.000 0.00 0.00 C+0 HETATM 222 C UNK 0 37.767 -16.210 0.000 0.00 0.00 C+0 HETATM 223 O UNK 0 36.410 -13.913 0.000 0.00 0.00 O+0 HETATM 224 O UNK 0 38.949 -15.511 0.000 0.00 0.00 O+0 HETATM 225 C UNK 0 40.282 -14.741 0.000 0.00 0.00 C+0 HETATM 226 C UNK 0 40.282 -13.201 0.000 0.00 0.00 C+0 HETATM 227 O UNK 0 41.616 -15.511 0.000 0.00 0.00 O+0 HETATM 228 C UNK 0 41.616 -12.431 0.000 0.00 0.00 C+0 HETATM 229 C UNK 0 42.950 -14.741 0.000 0.00 0.00 C+0 HETATM 230 C UNK 0 42.950 -13.201 0.000 0.00 0.00 C+0 HETATM 231 O UNK 0 38.949 -12.431 0.000 0.00 0.00 O+0 HETATM 232 O UNK 0 41.616 -10.891 0.000 0.00 0.00 O+0 HETATM 233 O UNK 0 44.283 -12.431 0.000 0.00 0.00 O+0 HETATM 234 C UNK 0 44.283 -15.511 0.000 0.00 0.00 C+0 HETATM 235 C UNK 0 44.283 -17.051 0.000 0.00 0.00 C+0 HETATM 236 O UNK 0 45.617 -14.741 0.000 0.00 0.00 O+0 HETATM 237 O UNK 0 42.950 -17.821 0.000 0.00 0.00 O+0 HETATM 238 C UNK 0 29.757 -14.737 0.000 0.00 0.00 C+0 HETATM 239 C UNK 0 28.424 -15.507 0.000 0.00 0.00 C+0 HETATM 240 O UNK 0 29.757 -13.197 0.000 0.00 0.00 O+0 HETATM 241 C UNK 0 27.090 -14.737 0.000 0.00 0.00 C+0 HETATM 242 C UNK 0 28.424 -12.427 0.000 0.00 0.00 C+0 HETATM 243 C UNK 0 27.090 -13.197 0.000 0.00 0.00 C+0 HETATM 244 O UNK 0 28.424 -17.047 0.000 0.00 0.00 O+0 HETATM 245 O UNK 0 25.756 -12.427 0.000 0.00 0.00 O+0 HETATM 246 C UNK 0 28.424 -10.887 0.000 0.00 0.00 C+0 HETATM 247 O UNK 0 29.757 -10.117 0.000 0.00 0.00 O+0 HETATM 248 C UNK 0 29.757 -8.577 0.000 0.00 0.00 C+0 HETATM 249 C UNK 0 28.424 -7.807 0.000 0.00 0.00 C+0 HETATM 250 O UNK 0 31.091 -7.807 0.000 0.00 0.00 O+0 HETATM 251 C UNK 0 28.424 -6.267 0.000 0.00 0.00 C+0 HETATM 252 C UNK 0 31.091 -6.267 0.000 0.00 0.00 C+0 HETATM 253 C UNK 0 29.757 -5.497 0.000 0.00 0.00 C+0 HETATM 254 O UNK 0 27.090 -8.577 0.000 0.00 0.00 O+0 HETATM 255 O UNK 0 27.090 -5.497 0.000 0.00 0.00 O+0 HETATM 256 O UNK 0 29.757 -3.957 0.000 0.00 0.00 O+0 HETATM 257 C UNK 0 32.425 -5.497 0.000 0.00 0.00 C+0 HETATM 258 O UNK 0 33.759 -6.267 0.000 0.00 0.00 O+0 HETATM 259 C UNK 0 22.029 -11.800 0.000 0.00 0.00 C+0 HETATM 260 C UNK 0 20.695 -11.030 0.000 0.00 0.00 C+0 HETATM 261 O UNK 0 23.362 -11.030 0.000 0.00 0.00 O+0 HETATM 262 C UNK 0 20.695 -9.490 0.000 0.00 0.00 C+0 HETATM 263 C UNK 0 23.362 -9.490 0.000 0.00 0.00 C+0 HETATM 264 C UNK 0 22.029 -8.720 0.000 0.00 0.00 C+0 HETATM 265 O UNK 0 19.361 -11.800 0.000 0.00 0.00 O+0 HETATM 266 O UNK 0 19.361 -8.720 0.000 0.00 0.00 O+0 HETATM 267 O UNK 0 22.029 -7.180 0.000 0.00 0.00 O+0 HETATM 268 C UNK 0 24.696 -8.720 0.000 0.00 0.00 C+0 HETATM 269 O UNK 0 26.030 -9.490 0.000 0.00 0.00 O+0 HETATM 270 C UNK 0 18.028 -11.030 0.000 0.00 0.00 C+0 HETATM 271 C UNK 0 16.694 -11.800 0.000 0.00 0.00 C+0 HETATM 272 O UNK 0 18.028 -9.490 0.000 0.00 0.00 O+0 HETATM 273 C UNK 0 15.360 -11.030 0.000 0.00 0.00 C+0 HETATM 274 C UNK 0 16.694 -8.720 0.000 0.00 0.00 C+0 HETATM 275 C UNK 0 15.360 -9.490 0.000 0.00 0.00 C+0 HETATM 276 N UNK 0 16.694 -13.340 0.000 0.00 0.00 N+0 HETATM 277 O UNK 0 14.027 -11.800 0.000 0.00 0.00 O+0 HETATM 278 O UNK 0 14.027 -8.720 0.000 0.00 0.00 O+0 HETATM 279 C UNK 0 16.694 -7.180 0.000 0.00 0.00 C+0 HETATM 280 O UNK 0 15.360 -6.410 0.000 0.00 0.00 O+0 HETATM 281 C UNK 0 15.360 -14.110 0.000 0.00 0.00 C+0 HETATM 282 C UNK 0 15.360 -15.650 0.000 0.00 0.00 C+0 HETATM 283 O UNK 0 14.027 -13.340 0.000 0.00 0.00 O+0 HETATM 284 P UNK 0 45.617 -13.201 0.000 0.00 0.00 P+0 HETATM 285 O UNK 0 46.951 -13.971 0.000 0.00 0.00 O+0 HETATM 286 O UNK 0 46.387 -11.868 0.000 0.00 0.00 O+0 HETATM 287 O UNK 0 44.847 -14.535 0.000 0.00 0.00 O+0 CONECT 1 2 3 7 CONECT 2 1 4 8 CONECT 3 1 5 CONECT 4 2 6 9 CONECT 5 3 6 11 CONECT 6 4 5 10 CONECT 7 1 241 CONECT 8 2 259 CONECT 9 4 CONECT 10 6 CONECT 11 5 12 CONECT 12 11 CONECT 13 28 14 16 CONECT 14 13 100 15 CONECT 15 14 83 18 CONECT 16 13 29 17 CONECT 17 16 18 CONECT 18 17 15 27 CONECT 19 26 20 24 CONECT 20 19 21 25 CONECT 21 20 22 69 CONECT 22 21 23 36 CONECT 23 22 24 31 CONECT 24 19 23 CONECT 25 20 CONECT 26 19 27 CONECT 27 18 26 CONECT 28 13 134 CONECT 29 16 30 CONECT 30 29 136 CONECT 31 23 34 CONECT 32 34 CONECT 33 34 CONECT 34 31 32 33 35 CONECT 35 34 CONECT 36 22 40 CONECT 37 40 CONECT 38 42 51 CONECT 39 51 40 CONECT 40 36 37 39 CONECT 41 44 42 CONECT 42 38 41 CONECT 43 44 47 CONECT 44 41 43 CONECT 45 48 46 CONECT 46 45 47 CONECT 47 43 46 CONECT 48 45 49 CONECT 49 48 50 CONECT 50 49 CONECT 51 38 39 52 CONECT 52 51 CONECT 53 56 CONECT 54 58 67 CONECT 55 67 56 CONECT 56 53 55 69 CONECT 57 60 58 CONECT 58 54 57 CONECT 59 60 63 CONECT 60 57 59 CONECT 61 64 62 CONECT 62 61 63 CONECT 63 59 62 CONECT 64 61 65 CONECT 65 64 66 CONECT 66 65 CONECT 67 54 55 68 CONECT 68 67 CONECT 69 21 56 CONECT 70 73 CONECT 71 75 82 CONECT 72 82 73 CONECT 73 70 72 99 CONECT 74 77 75 CONECT 75 71 74 CONECT 76 77 80 CONECT 77 74 76 CONECT 78 81 79 CONECT 79 78 80 CONECT 80 76 79 CONECT 81 78 CONECT 82 71 72 CONECT 83 15 84 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 98 CONECT 87 89 98 CONECT 88 91 89 CONECT 89 87 88 CONECT 90 91 94 CONECT 91 88 90 CONECT 92 95 93 CONECT 93 92 94 CONECT 94 90 93 CONECT 95 92 96 CONECT 96 95 97 CONECT 97 96 CONECT 98 86 87 99 CONECT 99 73 98 CONECT 100 14 101 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 115 CONECT 104 106 115 CONECT 105 108 106 CONECT 106 104 105 CONECT 107 108 111 CONECT 108 105 107 CONECT 109 112 110 CONECT 110 109 111 CONECT 111 107 110 CONECT 112 109 113 CONECT 113 112 114 CONECT 114 113 CONECT 115 103 104 116 CONECT 116 115 120 CONECT 117 120 CONECT 118 122 131 CONECT 119 131 120 CONECT 120 116 117 119 CONECT 121 124 122 CONECT 122 118 121 CONECT 123 124 127 CONECT 124 121 123 CONECT 125 128 126 CONECT 126 125 127 CONECT 127 123 126 CONECT 128 125 129 CONECT 129 128 130 CONECT 130 129 CONECT 131 118 119 CONECT 132 134 CONECT 133 134 CONECT 134 28 132 133 135 CONECT 135 134 CONECT 136 137 138 142 30 CONECT 137 136 139 CONECT 138 136 140 CONECT 139 137 141 143 CONECT 140 138 141 145 CONECT 141 139 140 144 CONECT 142 136 149 150 CONECT 143 139 151 CONECT 144 141 188 CONECT 145 140 146 147 CONECT 146 145 148 CONECT 147 145 CONECT 148 146 CONECT 149 142 CONECT 150 142 CONECT 151 152 153 157 143 CONECT 152 151 154 CONECT 153 151 155 CONECT 154 152 156 158 CONECT 155 153 156 160 CONECT 156 154 155 159 CONECT 157 151 164 165 CONECT 158 154 166 CONECT 159 156 CONECT 160 155 161 162 CONECT 161 160 163 CONECT 162 160 CONECT 163 161 CONECT 164 157 CONECT 165 157 CONECT 166 167 168 172 158 CONECT 167 166 169 CONECT 168 166 170 CONECT 169 167 171 173 CONECT 170 168 171 175 CONECT 171 169 170 174 CONECT 172 166 179 180 CONECT 173 169 182 CONECT 174 171 CONECT 175 170 176 177 CONECT 176 175 178 CONECT 177 175 CONECT 178 176 CONECT 179 172 CONECT 180 172 CONECT 181 182 CONECT 182 183 184 181 173 CONECT 183 182 CONECT 184 182 185 CONECT 185 184 186 CONECT 186 185 187 CONECT 187 186 CONECT 188 189 190 144 CONECT 189 188 191 194 CONECT 190 188 192 CONECT 191 189 193 195 CONECT 192 190 193 197 CONECT 193 191 192 196 CONECT 194 189 CONECT 195 191 212 CONECT 196 193 201 CONECT 197 192 198 199 CONECT 198 197 200 CONECT 199 197 CONECT 200 198 CONECT 201 202 203 204 196 CONECT 202 201 CONECT 203 201 205 CONECT 204 201 CONECT 205 206 207 208 203 CONECT 206 205 CONECT 207 205 CONECT 208 205 209 CONECT 209 208 210 CONECT 210 209 211 CONECT 211 210 CONECT 212 213 214 195 CONECT 213 212 215 218 CONECT 214 212 216 CONECT 215 213 217 219 CONECT 216 214 217 221 CONECT 217 215 216 220 CONECT 218 213 CONECT 219 215 238 CONECT 220 217 CONECT 221 216 222 223 CONECT 222 221 224 CONECT 223 221 CONECT 224 222 225 CONECT 225 226 227 224 CONECT 226 225 228 231 CONECT 227 225 229 CONECT 228 226 230 232 CONECT 229 227 230 234 CONECT 230 228 229 233 CONECT 231 226 CONECT 232 228 CONECT 233 230 284 CONECT 234 229 235 236 CONECT 235 234 237 CONECT 236 234 CONECT 237 235 CONECT 238 239 240 219 CONECT 239 238 241 244 CONECT 240 238 242 CONECT 241 239 243 7 CONECT 242 240 243 246 CONECT 243 241 242 245 CONECT 244 239 CONECT 245 243 CONECT 246 242 247 CONECT 247 246 248 CONECT 248 249 250 247 CONECT 249 248 251 254 CONECT 250 248 252 CONECT 251 249 253 255 CONECT 252 250 253 257 CONECT 253 251 252 256 CONECT 254 249 CONECT 255 251 CONECT 256 253 CONECT 257 252 258 CONECT 258 257 CONECT 259 260 261 8 CONECT 260 259 262 265 CONECT 261 259 263 CONECT 262 260 264 266 CONECT 263 261 264 268 CONECT 264 262 263 267 CONECT 265 260 270 CONECT 266 262 CONECT 267 264 CONECT 268 263 269 CONECT 269 268 CONECT 270 271 272 265 CONECT 271 270 273 276 CONECT 272 270 274 CONECT 273 271 275 277 CONECT 274 272 275 279 CONECT 275 273 274 278 CONECT 276 271 281 CONECT 277 273 CONECT 278 275 CONECT 279 274 280 CONECT 280 279 CONECT 281 276 282 283 CONECT 282 281 CONECT 283 281 CONECT 284 285 286 287 233 CONECT 285 284 CONECT 286 284 CONECT 287 284 MASTER 0 0 0 0 0 0 0 0 287 0 598 0 END SMILES for NP0336489 (LPS core)CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](OP(O)(=O)OCCN)[C@H](O)[C@H](O4)[C@@H](O)CO)C(O)=O)[C@H](O)[C@H](O3)[C@@H](O)CO)C(O)=O)[C@H](OC3O[C@H]([C@@H](O)CO)[C@@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](OC4O[C@H]([C@@H](O)COC5O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](OC5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O INCHI for NP0336489 (LPS core)InChI=1S/C175H317N5O101P6/c1-8-14-20-26-32-38-39-45-51-57-63-69-118(202)252-98(67-61-55-49-43-36-30-24-18-12-5)77-120(204)261-152-123(180-116(200)76-97(66-60-54-48-42-35-29-23-17-11-4)251-117(201)68-62-56-50-44-37-31-25-19-13-6)160(246-91-112-130(211)151(260-119(203)75-96(192)65-59-53-47-41-34-28-22-16-10-3)122(162(257-112)280-284(236,237)238)179-115(199)74-95(191)64-58-52-46-40-33-27-21-15-9-2)259-114(150(152)277-282(230,231)232)93-248-173(170(224)225)80-107(272-174(171(226)227)78-105(128(209)144(273-174)99(193)81-181)271-175(172(228)229)79-106(276-285(239,240)249-72-70-176)129(210)145(274-175)100(194)82-182)149(148(275-173)103(197)85-185)265-167-142(223)155(159(147(264-167)102(196)84-184)279-287(243,244)281-286(241,242)250-73-71-177)268-166-141(222)154(139(220)143(262-166)104(198)90-245-164-138(219)136(217)156(278-283(233,234)235)146(263-164)101(195)83-183)266-165-140(221)153(131(212)113(258-165)92-247-163-137(218)133(214)125(206)109(87-187)254-163)267-168-158(135(216)127(208)110(88-188)255-168)270-169-157(134(215)126(207)111(89-189)256-169)269-161-121(178-94(7)190)132(213)124(205)108(86-186)253-161/h95-114,121-169,181-189,191-198,205-223H,8-93,176-177H2,1-7H3,(H,178,190)(H,179,199)(H,180,200)(H,224,225)(H,226,227)(H,228,229)(H,239,240)(H,241,242)(H,243,244)(H2,230,231,232)(H2,233,234,235)(H2,236,237,238)/t95-,96-,97-,98-,99+,100+,101+,102+,103+,104+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,121-,122-,123-,124-,125+,126-,127+,128+,129+,130-,131-,132-,133+,134+,135+,136-,137-,138+,139-,140-,141+,142+,143-,144-,145-,146-,147-,148-,149+,150-,151-,152-,153+,154+,155-,156+,157-,158-,159-,160-,161+,162-,163+,164?,165?,166?,167?,168-,169?,173-,174-,175-/m1/s1 3D Structure for NP0336489 (LPS core) | |||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C175H317N5O101P6 | |||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 4293.2050 Da | |||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 4290.82485 Da | |||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4R,5S,6R)-5-{[(3S,4R,5R,6R)-5-[({[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4S,5R,6R)-6-[(1S)-2-{[(3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-(phosphonooxy)oxan-2-yl]oxy}-1-hydroxyethyl]-4-{[(3R,4S,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3-{[(3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxyoxan-2-yl]oxy}-4-{[(2R,4R,5S,6R)-4-{[(2R,4R,5R,6R)-4-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-carboxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy}-2-carboxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy}-6-[(1S)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4R,5S,6R)-5-{[(3S,4R,5R,6R)-5-({[2-aminoethoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4S,5R,6R)-6-[(1S)-2-{[(3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-(phosphonooxy)oxan-2-yl]oxy}-1-hydroxyethyl]-4-{[(3R,4S,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3-{[(3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxyoxan-2-yl]oxy}-4-{[(2R,4R,5S,6R)-4-{[(2R,4R,5R,6R)-4-{[2-aminoethoxy(hydroxy)phosphoryl]oxy}-2-carboxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy}-2-carboxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy}-6-[(1S)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](OP(O)(=O)OCCN)[C@H](O)[C@H](O4)[C@@H](O)CO)C(O)=O)[C@H](O)[C@H](O3)[C@@H](O)CO)C(O)=O)[C@H](OC3O[C@H]([C@@H](O)CO)[C@@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](OC4O[C@H]([C@@H](O)COC5O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](OC5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O | |||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C175H317N5O101P6/c1-8-14-20-26-32-38-39-45-51-57-63-69-118(202)252-98(67-61-55-49-43-36-30-24-18-12-5)77-120(204)261-152-123(180-116(200)76-97(66-60-54-48-42-35-29-23-17-11-4)251-117(201)68-62-56-50-44-37-31-25-19-13-6)160(246-91-112-130(211)151(260-119(203)75-96(192)65-59-53-47-41-34-28-22-16-10-3)122(162(257-112)280-284(236,237)238)179-115(199)74-95(191)64-58-52-46-40-33-27-21-15-9-2)259-114(150(152)277-282(230,231)232)93-248-173(170(224)225)80-107(272-174(171(226)227)78-105(128(209)144(273-174)99(193)81-181)271-175(172(228)229)79-106(276-285(239,240)249-72-70-176)129(210)145(274-175)100(194)82-182)149(148(275-173)103(197)85-185)265-167-142(223)155(159(147(264-167)102(196)84-184)279-287(243,244)281-286(241,242)250-73-71-177)268-166-141(222)154(139(220)143(262-166)104(198)90-245-164-138(219)136(217)156(278-283(233,234)235)146(263-164)101(195)83-183)266-165-140(221)153(131(212)113(258-165)92-247-163-137(218)133(214)125(206)109(87-187)254-163)267-168-158(135(216)127(208)110(88-188)255-168)270-169-157(134(215)126(207)111(89-189)256-169)269-161-121(178-94(7)190)132(213)124(205)108(86-186)253-161/h95-114,121-169,181-189,191-198,205-223H,8-93,176-177H2,1-7H3,(H,178,190)(H,179,199)(H,180,200)(H,224,225)(H,226,227)(H,228,229)(H,239,240)(H,241,242)(H,243,244)(H2,230,231,232)(H2,233,234,235)(H2,236,237,238)/t95-,96-,97-,98-,99+,100+,101+,102+,103+,104+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,121-,122-,123-,124-,125+,126-,127+,128+,129+,130-,131-,132-,133+,134+,135+,136-,137-,138+,139-,140-,141+,142+,143-,144-,145-,146-,147-,148-,149+,150-,151-,152-,153+,154+,155-,156+,157-,158-,159-,160-,161+,162-,163+,164?,165?,166?,167?,168-,169?,173-,174-,175-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AAXCQFOXUJMCCW-PETQGJDISA-N | |||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. | |||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Acylaminosugars | |||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0013471 | |||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB029471 | |||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | c0338 | |||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | CPD0-2271 | |||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481794 | |||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 59309 | |||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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