Showing metabocard for 4-Amino-4-deoxy-L-arabinose modified core oligosaccharide lipid A (MMDBc0031585)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-18 01:40:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 18:21:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0031585 | |||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 4-Amino-4-deoxy-L-arabinose modified core oligosaccharide lipid A | |||||||||||||||||||||||||||||||||||||||||||||
| Description | 4-amino-4-deoxy-l-arabinose modified core oligosaccharide lipid a belongs to the class of Polyhexoses. These are polysaccharides in which the saccharide units are hexoses. (inferred from compound structure) | |||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007f5a8d3cc550>
Mrv0541 08141218062D
370384 0 0 0 0 999 V2000
10.6859 14.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4020 17.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5001 12.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1365 5.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4326 19.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9680 14.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2205 7.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8734 14.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6841 16.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9698 12.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8543 5.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7147 18.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4377 13.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3431 14.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1538 16.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1573 12.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0419 6.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1844 17.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6253 13.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5306 14.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4360 15.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6270 11.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7597 6.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4666 17.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0950 12.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0003 13.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9057 14.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8145 11.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9472 6.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9363 16.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2825 13.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1879 13.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.2842 11.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9126 7.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2185 15.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7522 12.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6576 13.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8451 13.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6576 13.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4718 11.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1001 8.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6882 15.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9398 12.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3148 12.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9398 12.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9415 10.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3229 8.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9703 14.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 11.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5024 12.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 11.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1290 10.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5105 9.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 13.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5970 12.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9721 12.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6916 11.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5987 10.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2283 9.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7222 12.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0667 11.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1596 12.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1613 10.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7863 10.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6633 9.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1919 12.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2542 11.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6293 11.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9132 9.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4435 9.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.1954 8.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 10.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7239 10.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8168 12.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9132 9.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 8 203 -1 204 -1 235 -1 237 -1 239 -1 240 -1 241 -1 243 -1
M CHG 1 244 -1
M END
3D SDF for #<Metabolite:0x00007f5a8d3cc550>
Mrv0541 08141218062D
370384 0 0 0 0 999 V2000
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102 81 1 0 0 0 0
103 82 1 0 0 0 0
104 86 1 0 0 0 0
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108 84 1 0 0 0 0
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110 88 1 0 0 0 0
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112 90 1 0 0 0 0
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121 91 1 0 0 0 0
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123 97 1 0 0 0 0
124107 1 0 0 0 0
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128111 1 0 0 0 0
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130124 1 0 0 0 0
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134125 1 0 0 0 0
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138130 1 0 0 0 0
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175161 1 0 0 0 0
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179176 1 0 0 0 0
180 74 1 0 0 0 0
180177 1 0 0 0 0
181 76 1 0 0 0 0
181178 1 0 0 0 0
182 96 1 0 0 0 0
183113 2 3 0 0 0
183119 1 0 0 0 0
184114 2 3 0 0 0
184120 1 0 0 0 0
185 77 1 0 0 0 0
186 78 1 0 0 0 0
187 79 1 0 0 0 0
188 80 1 0 0 0 0
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190 82 1 0 0 0 0
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192 84 1 0 0 0 0
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194 93 1 0 0 0 0
195 97 1 0 0 0 0
196 98 1 0 0 0 0
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198100 1 0 0 0 0
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200102 1 0 0 0 0
201103 1 0 0 0 0
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203113 1 0 0 0 0
204114 1 0 0 0 0
205115 2 0 0 0 0
206116 2 0 0 0 0
207117 2 0 0 0 0
208118 2 0 0 0 0
209121 1 0 0 0 0
210122 1 0 0 0 0
211123 1 0 0 0 0
212124 1 0 0 0 0
213125 1 0 0 0 0
214126 1 0 0 0 0
215127 1 0 0 0 0
216128 1 0 0 0 0
217129 1 0 0 0 0
218130 1 0 0 0 0
219131 1 0 0 0 0
220132 1 0 0 0 0
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222134 1 0 0 0 0
223135 1 0 0 0 0
224136 1 0 0 0 0
225137 1 0 0 0 0
226138 1 0 0 0 0
227139 1 0 0 0 0
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268146 1 0 0 0 0
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269168 1 0 0 0 0
270149 1 0 0 0 0
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271150 1 0 0 0 0
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272154 1 0 0 0 0
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280148 1 0 0 0 0
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282152 1 0 0 0 0
282181 1 0 0 0 0
283162 1 0 0 0 0
284163 1 0 0 0 0
285155 1 0 0 0 0
286165 1 0 0 0 0
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288240 1 0 0 0 0
288241 1 0 0 0 0
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289244 1 0 0 0 0
289245 2 0 0 0 0
289284 1 0 0 0 0
290246 1 0 0 0 0
290247 1 0 0 0 0
290248 2 0 0 0 0
290286 1 0 0 0 0
291249 1 0 0 0 0
291250 2 0 0 0 0
291285 1 0 0 0 0
291287 1 0 0 0 0
292 91 1 0 0 0 0
293 92 1 0 0 0 0
294 93 1 0 0 0 0
295 94 1 0 0 0 0
296 95 1 0 0 0 0
297 96 1 0 0 0 0
298 97 1 0 0 0 0
299 98 1 0 0 0 0
300 99 1 0 0 0 0
301100 1 0 0 0 0
302101 1 0 0 0 0
303102 1 0 0 0 0
304103 1 0 0 0 0
305104 1 0 0 0 0
306105 1 0 0 0 0
307106 1 0 0 0 0
308107 1 0 0 0 0
309108 1 0 0 0 0
310109 1 0 0 0 0
311110 1 0 0 0 0
312111 1 0 0 0 0
313112 1 0 0 0 0
314119 1 0 0 0 0
315120 1 0 0 0 0
316121 1 0 0 0 0
317122 1 0 0 0 0
318123 1 0 0 0 0
319124 1 0 0 0 0
320125 1 0 0 0 0
321126 1 0 0 0 0
322127 1 0 0 0 0
323128 1 0 0 0 0
324129 1 0 0 0 0
325130 1 0 0 0 0
326131 1 0 0 0 0
327132 1 0 0 0 0
328133 1 0 0 0 0
329134 1 0 0 0 0
330135 1 0 0 0 0
331136 1 0 0 0 0
332137 1 0 0 0 0
333138 1 0 0 0 0
334139 1 0 0 0 0
335140 1 0 0 0 0
336141 1 0 0 0 0
337142 1 0 0 0 0
338143 1 0 0 0 0
339144 1 0 0 0 0
340145 1 0 0 0 0
341146 1 0 0 0 0
342147 1 0 0 0 0
343148 1 0 0 0 0
344149 1 0 0 0 0
345150 1 0 0 0 0
346151 1 0 0 0 0
347152 1 0 0 0 0
348153 1 0 0 0 0
349154 1 0 0 0 0
350155 1 0 0 0 0
351156 1 0 0 0 0
352157 1 0 0 0 0
353158 1 0 0 0 0
354159 1 0 0 0 0
355160 1 0 0 0 0
356161 1 0 0 0 0
357162 1 0 0 0 0
358163 1 0 0 0 0
359164 1 0 0 0 0
360165 1 0 0 0 0
361166 1 0 0 0 0
362167 1 0 0 0 0
363168 1 0 0 0 0
364169 1 0 0 0 0
365170 1 0 0 0 0
366171 1 0 0 0 0
367172 1 0 0 0 0
368173 1 0 0 0 0
369174 1 0 0 0 0
370175 1 0 0 0 0
M CHG 8 203 -1 204 -1 235 -1 237 -1 239 -1 240 -1 241 -1 243 -1
M CHG 1 244 -1
M END
> <DATABASE_ID>
MMDBc0031585
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])OC([H])(COC3(CC([H])(OC4(CC([H])(OC5(CC([H])(O)C([H])(O)C([H])(O5)C([H])(O)CO)C([O-])=O)C([H])(OC5([H])OC([H])(C)C([H])(O)C([H])(O)C5([H])O)C([H])(O4)C([H])(O)CO)C([O-])=O)C([H])(OC4([H])OC([H])(C([H])(O)CO)C([H])(OP([O-])([O-])=O)C([H])(OC5([H])OC([H])(C([H])(O)COC6([H])OC([H])(C([H])(O)CO)C([H])(O)C([H])(O)C6([H])O)C([H])(OP([O-])([O-])=O)C([H])(OC6([H])OC([H])(COC7([H])OC([H])(CO)C([H])(O)C([H])(O)C7([H])O)C([H])(O)C([H])(OC7([H])OC([H])(CO)C([H])(O)C([H])(O)C7([H])OC7([H])OC([H])(COC8([H])OC([H])(C([H])(O)CO)C([H])(O)C([H])(O)C8([H])O)C([H])(O)C([H])(O)C7([H])O)C6([H])O)C5([H])O)C4([H])O)C([H])(O3)C([H])(O)CO)C([O-])=O)[C@@]([H])(OP(O)(=O)OC3([H])OCC([H])(N)C([H])(O)C3([H])O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C([O-])C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C181H323N3O103P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-116(206)259-95(67-61-55-49-43-36-30-24-18-12-5)73-118(208)267-157-120(184-114(204)72-94(66-60-54-48-42-35-29-23-17-11-4)258-115(205)68-62-56-50-44-37-31-25-19-13-6)164(253-88-110-127(215)156(266-117(207)71-93(194)65-59-53-47-41-34-28-22-16-10-3)119(165(262-110)286-290(246,247)248)183-113(203)70-92(193)64-58-52-46-40-33-27-21-15-9-2)265-112(155(157)285-291(249,250)287-169-137(225)122(210)96(182)85-251-169)90-256-179(176(234)235)75-105(279-181(178(238)239)76-106(278-180(177(236)237)74-97(195)123(211)148(280-180)100(198)79-187)154(152(282-181)103(201)82-190)272-170-141(229)129(217)121(209)91(7)257-170)153(151(281-179)102(200)81-189)273-173-144(232)159(162(283-288(240,241)242)149(270-173)101(199)80-188)276-174-145(233)160(163(284-289(243,244)245)150(271-174)104(202)86-252-167-139(227)132(220)135(223)146(268-167)98(196)77-185)275-172-143(231)158(128(216)111(264-172)89-254-166-138(226)130(218)124(212)107(83-191)260-166)274-175-161(134(222)125(213)108(84-192)261-175)277-171-142(230)131(219)126(214)109(263-171)87-255-168-140(228)133(221)136(224)147(269-168)99(197)78-186/h91-112,119-175,185-202,209-233H,8-90,182H2,1-7H3,(H,183,203)(H,184,204)(H,234,235)(H,236,237)(H,238,239)(H,249,250)(H2,240,241,242)(H2,243,244,245)(H2,246,247,248)/p-9/t91?,92-,93-,94-,95-,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110-,111?,112?,119-,120-,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?,170?,171?,172?,173?,174?,175?,179?,180?,181?/m1/s1
> <INCHI_KEY>
IOAOXSQGQQYOQU-WSFSDJJVSA-E
> <FORMULA>
C181H314N3O103P4
> <MOLECULAR_WEIGHT>
4304.2832
> <EXACT_MASS>
4301.837534177
> <JCHEM_ACCEPTOR_COUNT>
97
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
47
> <JCHEM_FORMAL_CHARGE>
-9
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[(3S,4R,5R,6R)-3-({[(5-amino-3,4-dihydroxyoxan-2-yl)oxy](hydroxy)phosphoryl}oxy)-5-{[(3R)-3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}-4-[(2-carboxylato-4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-(1,2-dihydroxyethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-6-(1,2-dihydroxyethyl)-5-{[6-(1,2-dihydroxyethyl)-4-{[6-(2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl)-4-({4-[(3-{[6-({[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl}oxy)-3-hydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-3-hydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}oxane-2-carboxylate
> <JCHEM_LOGP>
1.9862755663333291
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
15
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8
> <JCHEM_PKA>
0.6971077957766498
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2164767805325658
> <JCHEM_POLAR_SURFACE_AREA>
1718.1400000000003
> <JCHEM_REFRACTIVITY>
1020.5807000000044
> <JCHEM_ROTATABLE_BOND_COUNT>
139
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-{[(3S,4R,5R,6R)-3-{[(5-amino-3,4-dihydroxyoxan-2-yl)oxy(hydroxy)phosphoryl]oxy}-5-{[(3R)-3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}-4-[(2-carboxylato-4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-(1,2-dihydroxyethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-6-(1,2-dihydroxyethyl)-5-{[6-(1,2-dihydroxyethyl)-4-{[6-(2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl)-4-({4-[(3-{[6-({[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl}oxy)-3-hydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-3-hydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}oxane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007f5a8d3cc550>HEADER PROTEIN 14-AUG-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 14-AUG-12 0 HETATM 1 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 0.000 0.000 0.000 0.00 0.00 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HETATM 333 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 334 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 335 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 336 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 337 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 338 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 339 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 340 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 341 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 342 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 343 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 344 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 345 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 346 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 347 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 348 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 349 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 350 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 351 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 352 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 353 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 354 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 355 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 356 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 357 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 358 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 359 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 360 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 361 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 362 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 363 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 364 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 365 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 366 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 367 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 368 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 369 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 370 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 CONECT 1 8 CONECT 2 9 CONECT 3 10 CONECT 4 11 CONECT 5 12 CONECT 6 13 CONECT 7 91 CONECT 8 1 14 CONECT 9 2 15 CONECT 10 3 16 CONECT 11 4 17 CONECT 12 5 18 CONECT 13 6 19 CONECT 14 8 20 CONECT 15 9 21 CONECT 16 10 22 CONECT 17 11 23 CONECT 18 12 24 CONECT 19 13 25 CONECT 20 14 26 CONECT 21 15 27 CONECT 22 16 28 CONECT 23 17 29 CONECT 24 18 30 CONECT 25 19 31 CONECT 26 20 32 CONECT 27 21 33 CONECT 28 22 34 CONECT 29 23 35 CONECT 30 24 36 CONECT 31 25 37 CONECT 32 26 38 CONECT 33 27 40 CONECT 34 28 41 CONECT 35 29 42 CONECT 36 30 43 CONECT 37 31 44 CONECT 38 32 39 CONECT 39 38 45 CONECT 40 33 46 CONECT 41 34 47 CONECT 42 35 48 CONECT 43 36 49 CONECT 44 37 50 CONECT 45 39 51 CONECT 46 40 52 CONECT 47 41 53 CONECT 48 42 54 CONECT 49 43 55 CONECT 50 44 56 CONECT 51 45 57 CONECT 52 46 58 CONECT 53 47 59 CONECT 54 48 60 CONECT 55 49 61 CONECT 56 50 62 CONECT 57 51 63 CONECT 58 52 64 CONECT 59 53 65 CONECT 60 54 66 CONECT 61 55 67 CONECT 62 56 68 CONECT 63 57 69 CONECT 64 58 92 CONECT 65 59 93 CONECT 66 60 94 CONECT 67 61 95 CONECT 68 62 115 CONECT 69 63 116 CONECT 70 92 113 CONECT 71 93 117 CONECT 72 94 114 CONECT 73 95 118 CONECT 74 97 180 CONECT 75 105 179 CONECT 76 106 181 CONECT 77 98 185 CONECT 78 99 186 CONECT 79 100 187 CONECT 80 101 188 CONECT 81 102 189 CONECT 82 103 190 CONECT 83 107 191 CONECT 84 108 192 CONECT 85 96 251 CONECT 86 104 252 CONECT 87 109 255 CONECT 88 110 253 CONECT 89 111 254 CONECT 90 112 256 CONECT 91 7 121 257 292 CONECT 92 64 70 193 293 CONECT 93 65 71 194 294 CONECT 94 66 72 258 295 CONECT 95 67 73 259 296 CONECT 96 85 122 182 297 CONECT 97 74 123 195 298 CONECT 98 77 146 196 299 CONECT 99 78 147 197 300 CONECT 100 79 148 198 301 CONECT 101 80 149 199 302 CONECT 102 81 151 200 303 CONECT 103 82 152 201 304 CONECT 104 86 150 202 305 CONECT 105 75 153 279 306 CONECT 106 76 154 278 307 CONECT 107 83 124 260 308 CONECT 108 84 125 261 309 CONECT 109 87 126 263 310 CONECT 110 88 127 262 311 CONECT 111 89 128 264 312 CONECT 112 90 155 265 313 CONECT 113 70 183 203 CONECT 114 72 184 204 CONECT 115 68 205 258 CONECT 116 69 206 259 CONECT 117 71 207 266 CONECT 118 73 208 267 CONECT 119 156 165 183 314 CONECT 120 157 164 184 315 CONECT 121 91 129 209 316 CONECT 122 96 137 210 317 CONECT 123 97 148 211 318 CONECT 124 107 130 212 319 CONECT 125 108 134 213 320 CONECT 126 109 131 214 321 CONECT 127 110 156 215 322 CONECT 128 111 158 216 323 CONECT 129 121 141 217 324 CONECT 130 124 138 218 325 CONECT 131 126 142 219 326 CONECT 132 135 139 220 327 CONECT 133 136 140 221 328 CONECT 134 125 161 222 329 CONECT 135 132 146 223 330 CONECT 136 133 147 224 331 CONECT 137 122 169 225 332 CONECT 138 130 166 226 333 CONECT 139 132 167 227 334 CONECT 140 133 168 228 335 CONECT 141 129 170 229 336 CONECT 142 131 171 230 337 CONECT 143 158 172 231 338 CONECT 144 159 173 232 339 CONECT 145 160 174 233 340 CONECT 146 98 135 268 341 CONECT 147 99 136 269 342 CONECT 148 100 123 280 343 CONECT 149 101 162 270 344 CONECT 150 104 163 271 345 CONECT 151 102 153 281 346 CONECT 152 103 154 282 347 CONECT 153 105 151 273 348 CONECT 154 106 152 272 349 CONECT 155 112 157 285 350 CONECT 156 119 127 266 351 CONECT 157 120 155 267 352 CONECT 158 128 143 274 353 CONECT 159 144 162 276 354 CONECT 160 145 163 275 355 CONECT 161 134 175 277 356 CONECT 162 149 159 283 357 CONECT 163 150 160 284 358 CONECT 164 120 253 265 359 CONECT 165 119 262 286 360 CONECT 166 138 254 260 361 CONECT 167 139 252 268 362 CONECT 168 140 255 269 363 CONECT 169 137 251 287 364 CONECT 170 141 257 272 365 CONECT 171 142 263 277 366 CONECT 172 143 264 275 367 CONECT 173 144 270 273 368 CONECT 174 145 271 276 369 CONECT 175 161 261 274 370 CONECT 176 179 234 235 CONECT 177 180 236 237 CONECT 178 181 238 239 CONECT 179 75 176 256 281 CONECT 180 74 177 278 280 CONECT 181 76 178 279 282 CONECT 182 96 CONECT 183 113 119 CONECT 184 114 120 CONECT 185 77 CONECT 186 78 CONECT 187 79 CONECT 188 80 CONECT 189 81 CONECT 190 82 CONECT 191 83 CONECT 192 84 CONECT 193 92 CONECT 194 93 CONECT 195 97 CONECT 196 98 CONECT 197 99 CONECT 198 100 CONECT 199 101 CONECT 200 102 CONECT 201 103 CONECT 202 104 CONECT 203 113 CONECT 204 114 CONECT 205 115 CONECT 206 116 CONECT 207 117 CONECT 208 118 CONECT 209 121 CONECT 210 122 CONECT 211 123 CONECT 212 124 CONECT 213 125 CONECT 214 126 CONECT 215 127 CONECT 216 128 CONECT 217 129 CONECT 218 130 CONECT 219 131 CONECT 220 132 CONECT 221 133 CONECT 222 134 CONECT 223 135 CONECT 224 136 CONECT 225 137 CONECT 226 138 CONECT 227 139 CONECT 228 140 CONECT 229 141 CONECT 230 142 CONECT 231 143 CONECT 232 144 CONECT 233 145 CONECT 234 176 CONECT 235 176 CONECT 236 177 CONECT 237 177 CONECT 238 178 CONECT 239 178 CONECT 240 288 CONECT 241 288 CONECT 242 288 CONECT 243 289 CONECT 244 289 CONECT 245 289 CONECT 246 290 CONECT 247 290 CONECT 248 290 CONECT 249 291 CONECT 250 291 CONECT 251 85 169 CONECT 252 86 167 CONECT 253 88 164 CONECT 254 89 166 CONECT 255 87 168 CONECT 256 90 179 CONECT 257 91 170 CONECT 258 94 115 CONECT 259 95 116 CONECT 260 107 166 CONECT 261 108 175 CONECT 262 110 165 CONECT 263 109 171 CONECT 264 111 172 CONECT 265 112 164 CONECT 266 117 156 CONECT 267 118 157 CONECT 268 146 167 CONECT 269 147 168 CONECT 270 149 173 CONECT 271 150 174 CONECT 272 154 170 CONECT 273 153 173 CONECT 274 158 175 CONECT 275 160 172 CONECT 276 159 174 CONECT 277 161 171 CONECT 278 106 180 CONECT 279 105 181 CONECT 280 148 180 CONECT 281 151 179 CONECT 282 152 181 CONECT 283 162 288 CONECT 284 163 289 CONECT 285 155 291 CONECT 286 165 290 CONECT 287 169 291 CONECT 288 240 241 242 283 CONECT 289 243 244 245 284 CONECT 290 246 247 248 286 CONECT 291 249 250 285 287 CONECT 292 91 CONECT 293 92 CONECT 294 93 CONECT 295 94 CONECT 296 95 CONECT 297 96 CONECT 298 97 CONECT 299 98 CONECT 300 99 CONECT 301 100 CONECT 302 101 CONECT 303 102 CONECT 304 103 CONECT 305 104 CONECT 306 105 CONECT 307 106 CONECT 308 107 CONECT 309 108 CONECT 310 109 CONECT 311 110 CONECT 312 111 CONECT 313 112 CONECT 314 119 CONECT 315 120 CONECT 316 121 CONECT 317 122 CONECT 318 123 CONECT 319 124 CONECT 320 125 CONECT 321 126 CONECT 322 127 CONECT 323 128 CONECT 324 129 CONECT 325 130 CONECT 326 131 CONECT 327 132 CONECT 328 133 CONECT 329 134 CONECT 330 135 CONECT 331 136 CONECT 332 137 CONECT 333 138 CONECT 334 139 CONECT 335 140 CONECT 336 141 CONECT 337 142 CONECT 338 143 CONECT 339 144 CONECT 340 145 CONECT 341 146 CONECT 342 147 CONECT 343 148 CONECT 344 149 CONECT 345 150 CONECT 346 151 CONECT 347 152 CONECT 348 153 CONECT 349 154 CONECT 350 155 CONECT 351 156 CONECT 352 157 CONECT 353 158 CONECT 354 159 CONECT 355 160 CONECT 356 161 CONECT 357 162 CONECT 358 163 CONECT 359 164 CONECT 360 165 CONECT 361 166 CONECT 362 167 CONECT 363 168 CONECT 364 169 CONECT 365 170 CONECT 366 171 CONECT 367 172 CONECT 368 173 CONECT 369 174 CONECT 370 175 MASTER 0 0 0 0 0 0 0 0 370 0 768 0 END SMILES for #<Metabolite:0x00007f5a8d3cc550>[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])OC([H])(COC3(CC([H])(OC4(CC([H])(OC5(CC([H])(O)C([H])(O)C([H])(O5)C([H])(O)CO)C([O-])=O)C([H])(OC5([H])OC([H])(C)C([H])(O)C([H])(O)C5([H])O)C([H])(O4)C([H])(O)CO)C([O-])=O)C([H])(OC4([H])OC([H])(C([H])(O)CO)C([H])(OP([O-])([O-])=O)C([H])(OC5([H])OC([H])(C([H])(O)COC6([H])OC([H])(C([H])(O)CO)C([H])(O)C([H])(O)C6([H])O)C([H])(OP([O-])([O-])=O)C([H])(OC6([H])OC([H])(COC7([H])OC([H])(CO)C([H])(O)C([H])(O)C7([H])O)C([H])(O)C([H])(OC7([H])OC([H])(CO)C([H])(O)C([H])(O)C7([H])OC7([H])OC([H])(COC8([H])OC([H])(C([H])(O)CO)C([H])(O)C([H])(O)C8([H])O)C([H])(O)C([H])(O)C7([H])O)C6([H])O)C5([H])O)C4([H])O)C([H])(O3)C([H])(O)CO)C([O-])=O)[C@@]([H])(OP(O)(=O)OC3([H])OCC([H])(N)C([H])(O)C3([H])O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C([O-])C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC INCHI for #<Metabolite:0x00007f5a8d3cc550>InChI=1S/C181H323N3O103P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-116(206)259-95(67-61-55-49-43-36-30-24-18-12-5)73-118(208)267-157-120(184-114(204)72-94(66-60-54-48-42-35-29-23-17-11-4)258-115(205)68-62-56-50-44-37-31-25-19-13-6)164(253-88-110-127(215)156(266-117(207)71-93(194)65-59-53-47-41-34-28-22-16-10-3)119(165(262-110)286-290(246,247)248)183-113(203)70-92(193)64-58-52-46-40-33-27-21-15-9-2)265-112(155(157)285-291(249,250)287-169-137(225)122(210)96(182)85-251-169)90-256-179(176(234)235)75-105(279-181(178(238)239)76-106(278-180(177(236)237)74-97(195)123(211)148(280-180)100(198)79-187)154(152(282-181)103(201)82-190)272-170-141(229)129(217)121(209)91(7)257-170)153(151(281-179)102(200)81-189)273-173-144(232)159(162(283-288(240,241)242)149(270-173)101(199)80-188)276-174-145(233)160(163(284-289(243,244)245)150(271-174)104(202)86-252-167-139(227)132(220)135(223)146(268-167)98(196)77-185)275-172-143(231)158(128(216)111(264-172)89-254-166-138(226)130(218)124(212)107(83-191)260-166)274-175-161(134(222)125(213)108(84-192)261-175)277-171-142(230)131(219)126(214)109(263-171)87-255-168-140(228)133(221)136(224)147(269-168)99(197)78-186/h91-112,119-175,185-202,209-233H,8-90,182H2,1-7H3,(H,183,203)(H,184,204)(H,234,235)(H,236,237)(H,238,239)(H,249,250)(H2,240,241,242)(H2,243,244,245)(H2,246,247,248)/p-9/t91?,92-,93-,94-,95-,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110-,111?,112?,119-,120-,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?,170?,171?,172?,173?,174?,175?,179?,180?,181?/m1/s1 3D Structure for #<Metabolite:0x00007f5a8d3cc550> | |||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C181H314N3O103P4 | |||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 4304.2832 | |||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 4301.837534177 | |||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-{[(3S,4R,5R,6R)-3-({[(5-amino-3,4-dihydroxyoxan-2-yl)oxy](hydroxy)phosphoryl}oxy)-5-{[(3R)-3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}-4-[(2-carboxylato-4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-(1,2-dihydroxyethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-6-(1,2-dihydroxyethyl)-5-{[6-(1,2-dihydroxyethyl)-4-{[6-(2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl)-4-({4-[(3-{[6-({[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl}oxy)-3-hydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-3-hydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}oxane-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-{[(3S,4R,5R,6R)-3-{[(5-amino-3,4-dihydroxyoxan-2-yl)oxy(hydroxy)phosphoryl]oxy}-5-{[(3R)-3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}-4-[(2-carboxylato-4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-(1,2-dihydroxyethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-6-(1,2-dihydroxyethyl)-5-{[6-(1,2-dihydroxyethyl)-4-{[6-(2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl)-4-({4-[(3-{[6-({[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl}oxy)-3-hydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-3-hydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}oxane-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])OC([H])(COC3(CC([H])(OC4(CC([H])(OC5(CC([H])(O)C([H])(O)C([H])(O5)C([H])(O)CO)C([O-])=O)C([H])(OC5([H])OC([H])(C)C([H])(O)C([H])(O)C5([H])O)C([H])(O4)C([H])(O)CO)C([O-])=O)C([H])(OC4([H])OC([H])(C([H])(O)CO)C([H])(OP([O-])([O-])=O)C([H])(OC5([H])OC([H])(C([H])(O)COC6([H])OC([H])(C([H])(O)CO)C([H])(O)C([H])(O)C6([H])O)C([H])(OP([O-])([O-])=O)C([H])(OC6([H])OC([H])(COC7([H])OC([H])(CO)C([H])(O)C([H])(O)C7([H])O)C([H])(O)C([H])(OC7([H])OC([H])(CO)C([H])(O)C([H])(O)C7([H])OC7([H])OC([H])(COC8([H])OC([H])(C([H])(O)CO)C([H])(O)C([H])(O)C8([H])O)C([H])(O)C([H])(O)C7([H])O)C6([H])O)C5([H])O)C4([H])O)C([H])(O3)C([H])(O)CO)C([O-])=O)[C@@]([H])(OP(O)(=O)OC3([H])OCC([H])(N)C([H])(O)C3([H])O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C([O-])C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C181H323N3O103P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-116(206)259-95(67-61-55-49-43-36-30-24-18-12-5)73-118(208)267-157-120(184-114(204)72-94(66-60-54-48-42-35-29-23-17-11-4)258-115(205)68-62-56-50-44-37-31-25-19-13-6)164(253-88-110-127(215)156(266-117(207)71-93(194)65-59-53-47-41-34-28-22-16-10-3)119(165(262-110)286-290(246,247)248)183-113(203)70-92(193)64-58-52-46-40-33-27-21-15-9-2)265-112(155(157)285-291(249,250)287-169-137(225)122(210)96(182)85-251-169)90-256-179(176(234)235)75-105(279-181(178(238)239)76-106(278-180(177(236)237)74-97(195)123(211)148(280-180)100(198)79-187)154(152(282-181)103(201)82-190)272-170-141(229)129(217)121(209)91(7)257-170)153(151(281-179)102(200)81-189)273-173-144(232)159(162(283-288(240,241)242)149(270-173)101(199)80-188)276-174-145(233)160(163(284-289(243,244)245)150(271-174)104(202)86-252-167-139(227)132(220)135(223)146(268-167)98(196)77-185)275-172-143(231)158(128(216)111(264-172)89-254-166-138(226)130(218)124(212)107(83-191)260-166)274-175-161(134(222)125(213)108(84-192)261-175)277-171-142(230)131(219)126(214)109(263-171)87-255-168-140(228)133(221)136(224)147(269-168)99(197)78-186/h91-112,119-175,185-202,209-233H,8-90,182H2,1-7H3,(H,183,203)(H,184,204)(H,234,235)(H,236,237)(H,238,239)(H,249,250)(H2,240,241,242)(H2,243,244,245)(H2,246,247,248)/p-9/t91?,92-,93-,94-,95-,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110-,111?,112?,119-,120-,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?,170?,171?,172?,173?,174?,175?,179?,180?,181?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IOAOXSQGQQYOQU-WSFSDJJVSA-E | |||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||
| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||
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| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 45479618 | |||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| General References |
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