Showing metabocard for Ra-LPS (MMDBc0030304)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-18 00:02:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 17:43:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0030304 | |||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ra-LPS | |||||||||||||||||||||||||||||||||||||||||||||
| Description | Lipopolysaccharides (LPS), also known as lipoglycans, are large molecules consisting of a lipid and a polysaccharide joined by a covalent bond; they are found in the outer membrane of Gram-negative bacteria, act as endotoxins and elicit strong immune responses in animals. There are 2 forms of LPS: smooth-form and rough-form. The smooth-form (S-form) LPS consists of three parts: O antigen (or O polysaccharide), core region and lipid A. The rough-form (R-form) LPS only consists of core region and lipid A. The Core domain always contains an oligosaccharide component which attaches directly to lipid A and commonly contains sugars such as heptose and 3-deoxy-D-mannooctulosonic acid (also known as KDO, keto-deoxyoctulosonate). Depending on the quantity and composition of the sugars in the core region, E. coli K-12 R-form LPS can be classified as Ra, Rb1, Rb2, Rc, Rd1, Rd2, and Re-LPS. LPS is first synthesized as KDO-lipid A or Re-LPS. Adding more sugars to the core region gives rise to Rd, Rc, Rb and Ra-LPS. (Wikipedia; PMID: 17403049 ; PMID: 17364071 ; PMDI: 20203010) | |||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007f5a8ca2e688>
Mrv0541 05311208042D
362374 0 0 0 0 999 V2000
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M END
3D SDF for #<Metabolite:0x00007f5a8ca2e688>
Mrv0541 05311208042D
362374 0 0 0 0 999 V2000
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128122 1 0 0 0 0
129123 1 0 0 0 0
130124 1 0 0 0 0
131125 1 0 0 0 0
133129 1 0 0 0 0
134132 1 0 0 0 0
141101 1 0 0 0 0
141135 1 0 0 0 0
142 96 1 0 0 0 0
142136 1 0 0 0 0
143 97 1 0 0 0 0
143137 1 0 0 0 0
144 98 1 0 0 0 0
145 99 1 0 0 0 0
146100 1 0 0 0 0
147112 1 0 0 0 0
148120 1 0 0 0 0
148126 1 0 0 0 0
149121 1 0 0 0 0
149147 1 0 0 0 0
150127 1 0 0 0 0
150138 1 0 0 0 0
151135 1 0 0 0 0
151139 1 0 0 0 0
152140 1 0 0 0 0
153132 1 0 0 0 0
153144 1 0 0 0 0
154136 1 0 0 0 0
155137 1 0 0 0 0
156130 1 0 0 0 0
157131 1 0 0 0 0
158146 1 0 0 0 0
159145 1 0 0 0 0
159152 1 0 0 0 0
160158 1 0 0 0 0
161154 1 0 0 0 0
162155 1 0 0 0 0
163160 1 0 0 0 0
164121 1 0 0 0 0
165119 1 0 0 0 0
166120 1 0 0 0 0
167133 1 0 0 0 0
168134 1 0 0 0 0
169138 1 0 0 0 0
170139 1 0 0 0 0
171140 1 0 0 0 0
172157 1 0 0 0 0
173156 1 0 0 0 0
178163 1 0 0 0 0
178174 1 0 0 0 0
179161 1 0 0 0 0
179175 1 0 0 0 0
180162 1 0 0 0 0
180176 1 0 0 0 0
181 75 1 0 0 0 0
182 76 1 0 0 0 0
183177 2 0 0 0 0
184113 2 3 0 0 0
184120 1 0 0 0 0
185114 2 3 0 0 0
185121 1 0 0 0 0
186119 1 0 0 0 0
186177 1 0 0 0 0
187 83 1 0 0 0 0
188 84 1 0 0 0 0
189 85 1 0 0 0 0
190 86 1 0 0 0 0
191 87 1 0 0 0 0
192 88 1 0 0 0 0
193 89 1 0 0 0 0
194 90 1 0 0 0 0
195 91 1 0 0 0 0
196102 1 0 0 0 0
197103 1 0 0 0 0
198113 1 0 0 0 0
199114 1 0 0 0 0
200115 2 0 0 0 0
201116 2 0 0 0 0
202117 2 0 0 0 0
203118 2 0 0 0 0
204122 1 0 0 0 0
205123 1 0 0 0 0
206124 1 0 0 0 0
207125 1 0 0 0 0
208126 1 0 0 0 0
209127 1 0 0 0 0
210128 1 0 0 0 0
211129 1 0 0 0 0
212130 1 0 0 0 0
213131 1 0 0 0 0
214132 1 0 0 0 0
215133 1 0 0 0 0
216134 1 0 0 0 0
217135 1 0 0 0 0
218136 1 0 0 0 0
219137 1 0 0 0 0
220138 1 0 0 0 0
221139 1 0 0 0 0
222140 1 0 0 0 0
223161 1 0 0 0 0
224162 1 0 0 0 0
225163 1 0 0 0 0
226174 2 0 0 0 0
227174 1 0 0 0 0
228175 2 0 0 0 0
229175 1 0 0 0 0
230176 2 0 0 0 0
231176 1 0 0 0 0
232177 1 0 0 0 0
248 92 1 0 0 0 0
248168 1 0 0 0 0
249 93 1 0 0 0 0
249164 1 0 0 0 0
250 94 1 0 0 0 0
250167 1 0 0 0 0
251 95 1 0 0 0 0
251178 1 0 0 0 0
252 77 1 0 0 0 0
253 78 1 0 0 0 0
254104 1 0 0 0 0
254115 1 0 0 0 0
255105 1 0 0 0 0
255116 1 0 0 0 0
256106 1 0 0 0 0
256165 1 0 0 0 0
257107 1 0 0 0 0
257167 1 0 0 0 0
258108 1 0 0 0 0
258172 1 0 0 0 0
259109 1 0 0 0 0
259173 1 0 0 0 0
260110 1 0 0 0 0
260166 1 0 0 0 0
261111 1 0 0 0 0
261169 1 0 0 0 0
262112 1 0 0 0 0
262164 1 0 0 0 0
263117 1 0 0 0 0
263148 1 0 0 0 0
264118 1 0 0 0 0
264149 1 0 0 0 0
265141 1 0 0 0 0
265170 1 0 0 0 0
266144 1 0 0 0 0
266168 1 0 0 0 0
267145 1 0 0 0 0
267171 1 0 0 0 0
268151 1 0 0 0 0
268169 1 0 0 0 0
269150 1 0 0 0 0
269172 1 0 0 0 0
270152 1 0 0 0 0
270170 1 0 0 0 0
271156 1 0 0 0 0
271165 1 0 0 0 0
272157 1 0 0 0 0
272173 1 0 0 0 0
273158 1 0 0 0 0
273171 1 0 0 0 0
274142 1 0 0 0 0
274179 1 0 0 0 0
275143 1 0 0 0 0
275180 1 0 0 0 0
276146 1 0 0 0 0
276178 1 0 0 0 0
277154 1 0 0 0 0
277180 1 0 0 0 0
278160 1 0 0 0 0
278179 1 0 0 0 0
279147 1 0 0 0 0
280153 1 0 0 0 0
281155 1 0 0 0 0
282159 1 0 0 0 0
283166 1 0 0 0 0
285233 1 0 0 0 0
285234 1 0 0 0 0
285235 2 0 0 0 0
285279 1 0 0 0 0
286236 1 0 0 0 0
286237 1 0 0 0 0
286238 2 0 0 0 0
286280 1 0 0 0 0
287239 1 0 0 0 0
287240 1 0 0 0 0
287241 2 0 0 0 0
287283 1 0 0 0 0
288242 1 0 0 0 0
288243 2 0 0 0 0
288252 1 0 0 0 0
288281 1 0 0 0 0
289244 1 0 0 0 0
289245 2 0 0 0 0
289253 1 0 0 0 0
289284 1 0 0 0 0
290246 1 0 0 0 0
290247 2 0 0 0 0
290282 1 0 0 0 0
290284 1 0 0 0 0
291 96 1 0 0 0 0
292 97 1 0 0 0 0
293 98 1 0 0 0 0
294 99 1 0 0 0 0
295100 1 0 0 0 0
296101 1 0 0 0 0
297102 1 0 0 0 0
298103 1 0 0 0 0
299104 1 0 0 0 0
300105 1 0 0 0 0
301106 1 0 0 0 0
302107 1 0 0 0 0
303108 1 0 0 0 0
304109 1 0 0 0 0
305110 1 0 0 0 0
306111 1 0 0 0 0
307112 1 0 0 0 0
308119 1 0 0 0 0
309120 1 0 0 0 0
310121 1 0 0 0 0
311122 1 0 0 0 0
312123 1 0 0 0 0
313124 1 0 0 0 0
314125 1 0 0 0 0
315126 1 0 0 0 0
316127 1 0 0 0 0
317128 1 0 0 0 0
318129 1 0 0 0 0
319130 1 0 0 0 0
320131 1 0 0 0 0
321132 1 0 0 0 0
322133 1 0 0 0 0
323134 1 0 0 0 0
324135 1 0 0 0 0
325136 1 0 0 0 0
326137 1 0 0 0 0
327138 1 0 0 0 0
328139 1 0 0 0 0
329140 1 0 0 0 0
330141 1 0 0 0 0
331142 1 0 0 0 0
332143 1 0 0 0 0
333144 1 0 0 0 0
334145 1 0 0 0 0
335146 1 0 0 0 0
336147 1 0 0 0 0
337148 1 0 0 0 0
338149 1 0 0 0 0
339150 1 0 0 0 0
340151 1 0 0 0 0
341152 1 0 0 0 0
342153 1 0 0 0 0
343154 1 0 0 0 0
344155 1 0 0 0 0
345156 1 0 0 0 0
346157 1 0 0 0 0
347158 1 0 0 0 0
348159 1 0 0 0 0
349160 1 0 0 0 0
350161 1 0 0 0 0
351162 1 0 0 0 0
352163 1 0 0 0 0
353164 1 0 0 0 0
354165 1 0 0 0 0
355166 1 0 0 0 0
356167 1 0 0 0 0
357168 1 0 0 0 0
358169 1 0 0 0 0
359170 1 0 0 0 0
360171 1 0 0 0 0
361172 1 0 0 0 0
362173 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0030304
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@]3(O[C@]([H])([C@@]([H])(C)CO)[C@@]([H])(OC4([H])O[C@]([H])([C@@]([H])(C)CO)[C@@]([H])(OP(O)(=O)OP(O)(=O)OCCN)[C@]([H])(OC5([H])O[C@]([H])([C@@]([H])(C)COC6([H])O[C@]([H])([C@@]([H])(C)CO)[C@@]([H])(OP(O)(O)=O)[C@]([H])(O)[C@]6([H])O)[C@@]([H])(O)[C@]([H])(OC6([H])O[C@]([H])(CO[C@@]7([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]7([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]7([H])OC7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O[C@]7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])NC(O)=N)[C@@]6([H])O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O[C@]4(O[C@]([H])([C@@]([H])(C)CO)[C@@]([H])(O)[C@]([H])(O[C@]5(O[C@]([H])([C@@]([H])(C)CO)[C@@]([H])(O)[C@]([H])(OP(O)(=O)OCCN)[C@]5([H])O)C(O)=O)[C@]4([H])O)C(O)=O)[C@]3([H])O)C(O)=O)[C@@]([H])(OP(O)(O)=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)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C180H328N6O98P6/c1-13-19-25-31-37-43-44-50-56-62-68-74-116(201)255-105(72-66-60-54-48-41-35-29-23-17-5)82-118(203)264-149-121(185-114(199)81-104(71-65-59-53-47-40-34-28-22-16-4)254-115(200)73-67-61-55-49-42-36-30-24-18-6)164(249-93-110-126(208)148(263-117(202)80-103(197)70-64-58-52-46-39-33-27-21-15-3)120(166(260-110)283-287(239,240)241)184-113(198)79-102(196)69-63-57-51-45-38-32-26-20-14-2)262-112(147(149)279-285(233,234)235)95-251-178(174(226)227)163(225)160(278-179(175(228)229)161(223)154(136(218)142(274-179)96(7)83-187)277-180(176(230)231)162(224)155(281-288(242,243)252-77-75-181)137(219)143(275-180)97(8)84-188)158(146(276-178)100(11)87-191)273-171-140(222)152(159(145(267-171)99(10)86-190)282-290(246,247)284-289(244,245)253-78-76-182)270-170-139(221)151(135(217)141(265-170)101(12)92-248-168-134(216)132(214)153(280-286(236,237)238)144(266-168)98(9)85-189)268-169-138(220)150(127(209)111(261-169)94-250-167-133(215)129(211)123(205)107(89-193)257-167)269-172-157(131(213)125(207)108(90-194)258-172)272-173-156(130(212)124(206)109(91-195)259-173)271-165-119(186-177(183)232)128(210)122(204)106(88-192)256-165/h96-112,119-173,187-197,204-225H,13-95,181-182H2,1-12H3,(H,184,198)(H,185,199)(H,226,227)(H,228,229)(H,230,231)(H,242,243)(H,244,245)(H,246,247)(H3,183,186,232)(H2,233,234,235)(H2,236,237,238)(H2,239,240,241)/t96-,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?,178+,179-,180-/m0/s1
> <INCHI_KEY>
CQMSKDRUAIEDAN-FCHZNYOBSA-N
> <FORMULA>
C180H328N6O98P6
> <MOLECULAR_WEIGHT>
4330.3543
> <EXACT_MASS>
4327.929256554
> <JCHEM_ACCEPTOR_COUNT>
92
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
52
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-5-{[(3S,4R,5R,6R)-5-[({[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]-4-{[(3S,4S,5R,6R)-4-{[(3R,4S,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3-{[(3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(C-hydroxycarbonimidoyl)amino]-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}-6-[(2S)-1-{[(3S,4R,5S,6R)-3,4-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]-5-(phosphonooxy)oxan-2-yl]oxy}propan-2-yl]-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxan-2-yl]oxy}-4-{[(2S,3S,4S,5R,6R)-4-{[(2S,3S,4S,5R,6R)-4-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-carboxy-3,5-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxan-2-yl]oxy}-2-carboxy-3,5-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}-3-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxane-2-carboxylic acid
> <JCHEM_LOGP>
8.094592439000007
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8
> <JCHEM_PKA>
0.8594146093177404
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3845463923333967
> <JCHEM_POLAR_SURFACE_AREA>
1647.100000000001
> <JCHEM_REFRACTIVITY>
998.556600000004
> <JCHEM_ROTATABLE_BOND_COUNT>
145
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6R)-5-{[(3S,4R,5R,6R)-5-({[2-aminoethoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)-4-{[(3S,4S,5R,6R)-4-{[(3R,4S,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3-{[(3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-(C-hydroxycarbonimidoylamino)-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}-6-[(2S)-1-{[(3S,4R,5S,6R)-3,4-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]-5-(phosphonooxy)oxan-2-yl]oxy}propan-2-yl]-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxan-2-yl]oxy}-4-{[(2S,3S,4S,5R,6R)-4-{[(2S,3S,4S,5R,6R)-4-{[2-aminoethoxy(hydroxy)phosphoryl]oxy}-2-carboxy-3,5-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxan-2-yl]oxy}-2-carboxy-3,5-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}-3-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007f5a8ca2e688>HEADER PROTEIN 31-MAY-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 31-MAY-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 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0.000 0.000 0.000 0.00 0.00 H+0 HETATM 314 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 315 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 316 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 317 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 318 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 319 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 320 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 321 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 322 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 323 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 324 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 325 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 326 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 327 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 328 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 329 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 330 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 331 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 332 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 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 CONECT 1 13 CONECT 2 14 CONECT 3 15 CONECT 4 16 CONECT 5 17 CONECT 6 18 CONECT 7 96 CONECT 8 97 CONECT 9 98 CONECT 10 99 CONECT 11 100 CONECT 12 101 CONECT 13 1 19 CONECT 14 2 20 CONECT 15 3 21 CONECT 16 4 22 CONECT 17 5 23 CONECT 18 6 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 39 CONECT 34 28 40 CONECT 35 29 41 CONECT 36 30 42 CONECT 37 31 43 CONECT 38 32 45 CONECT 39 33 46 CONECT 40 34 47 CONECT 41 35 48 CONECT 42 36 49 CONECT 43 37 44 CONECT 44 43 50 CONECT 45 38 51 CONECT 46 39 52 CONECT 47 40 53 CONECT 48 41 54 CONECT 49 42 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 70 CONECT 65 59 71 CONECT 66 60 72 CONECT 67 61 73 CONECT 68 62 74 CONECT 69 63 102 CONECT 70 64 103 CONECT 71 65 104 CONECT 72 66 105 CONECT 73 67 115 CONECT 74 68 116 CONECT 75 77 181 CONECT 76 78 182 CONECT 77 75 252 CONECT 78 76 253 CONECT 79 102 113 CONECT 80 103 117 CONECT 81 104 114 CONECT 82 105 118 CONECT 83 96 187 CONECT 84 97 188 CONECT 85 98 189 CONECT 86 99 190 CONECT 87 100 191 CONECT 88 106 192 CONECT 89 107 193 CONECT 90 108 194 CONECT 91 109 195 CONECT 92 101 248 CONECT 93 110 249 CONECT 94 111 250 CONECT 95 112 251 CONECT 96 7 83 142 291 CONECT 97 8 84 143 292 CONECT 98 9 85 144 293 CONECT 99 10 86 145 294 CONECT 100 11 87 146 295 CONECT 101 12 92 141 296 CONECT 102 69 79 196 297 CONECT 103 70 80 197 298 CONECT 104 71 81 254 299 CONECT 105 72 82 255 300 CONECT 106 88 122 256 301 CONECT 107 89 123 257 302 CONECT 108 90 125 258 303 CONECT 109 91 124 259 304 CONECT 110 93 126 260 305 CONECT 111 94 127 261 306 CONECT 112 95 147 262 307 CONECT 113 79 184 198 CONECT 114 81 185 199 CONECT 115 73 200 254 CONECT 116 74 201 255 CONECT 117 80 202 263 CONECT 118 82 203 264 CONECT 119 128 165 186 308 CONECT 120 148 166 184 309 CONECT 121 149 164 185 310 CONECT 122 106 128 204 311 CONECT 123 107 129 205 312 CONECT 124 109 130 206 313 CONECT 125 108 131 207 314 CONECT 126 110 148 208 315 CONECT 127 111 150 209 316 CONECT 128 119 122 210 317 CONECT 129 123 133 211 318 CONECT 130 124 156 212 319 CONECT 131 125 157 213 320 CONECT 132 134 153 214 321 CONECT 133 129 167 215 322 CONECT 134 132 168 216 323 CONECT 135 141 151 217 324 CONECT 136 142 154 218 325 CONECT 137 143 155 219 326 CONECT 138 150 169 220 327 CONECT 139 151 170 221 328 CONECT 140 152 171 222 329 CONECT 141 101 135 265 330 CONECT 142 96 136 274 331 CONECT 143 97 137 275 332 CONECT 144 98 153 266 333 CONECT 145 99 159 267 334 CONECT 146 100 158 276 335 CONECT 147 112 149 279 336 CONECT 148 120 126 263 337 CONECT 149 121 147 264 338 CONECT 150 127 138 269 339 CONECT 151 135 139 268 340 CONECT 152 140 159 270 341 CONECT 153 132 144 280 342 CONECT 154 136 161 277 343 CONECT 155 137 162 281 344 CONECT 156 130 173 271 345 CONECT 157 131 172 272 346 CONECT 158 146 160 273 347 CONECT 159 145 152 282 348 CONECT 160 158 163 278 349 CONECT 161 154 179 223 350 CONECT 162 155 180 224 351 CONECT 163 160 178 225 352 CONECT 164 121 249 262 353 CONECT 165 119 256 271 354 CONECT 166 120 260 283 355 CONECT 167 133 250 257 356 CONECT 168 134 248 266 357 CONECT 169 138 261 268 358 CONECT 170 139 265 270 359 CONECT 171 140 267 273 360 CONECT 172 157 258 269 361 CONECT 173 156 259 272 362 CONECT 174 178 226 227 CONECT 175 179 228 229 CONECT 176 180 230 231 CONECT 177 183 186 232 CONECT 178 163 174 251 276 CONECT 179 161 175 274 278 CONECT 180 162 176 275 277 CONECT 181 75 CONECT 182 76 CONECT 183 177 CONECT 184 113 120 CONECT 185 114 121 CONECT 186 119 177 CONECT 187 83 CONECT 188 84 CONECT 189 85 CONECT 190 86 CONECT 191 87 CONECT 192 88 CONECT 193 89 CONECT 194 90 CONECT 195 91 CONECT 196 102 CONECT 197 103 CONECT 198 113 CONECT 199 114 CONECT 200 115 CONECT 201 116 CONECT 202 117 CONECT 203 118 CONECT 204 122 CONECT 205 123 CONECT 206 124 CONECT 207 125 CONECT 208 126 CONECT 209 127 CONECT 210 128 CONECT 211 129 CONECT 212 130 CONECT 213 131 CONECT 214 132 CONECT 215 133 CONECT 216 134 CONECT 217 135 CONECT 218 136 CONECT 219 137 CONECT 220 138 CONECT 221 139 CONECT 222 140 CONECT 223 161 CONECT 224 162 CONECT 225 163 CONECT 226 174 CONECT 227 174 CONECT 228 175 CONECT 229 175 CONECT 230 176 CONECT 231 176 CONECT 232 177 CONECT 233 285 CONECT 234 285 CONECT 235 285 CONECT 236 286 CONECT 237 286 CONECT 238 286 CONECT 239 287 CONECT 240 287 CONECT 241 287 CONECT 242 288 CONECT 243 288 CONECT 244 289 CONECT 245 289 CONECT 246 290 CONECT 247 290 CONECT 248 92 168 CONECT 249 93 164 CONECT 250 94 167 CONECT 251 95 178 CONECT 252 77 288 CONECT 253 78 289 CONECT 254 104 115 CONECT 255 105 116 CONECT 256 106 165 CONECT 257 107 167 CONECT 258 108 172 CONECT 259 109 173 CONECT 260 110 166 CONECT 261 111 169 CONECT 262 112 164 CONECT 263 117 148 CONECT 264 118 149 CONECT 265 141 170 CONECT 266 144 168 CONECT 267 145 171 CONECT 268 151 169 CONECT 269 150 172 CONECT 270 152 170 CONECT 271 156 165 CONECT 272 157 173 CONECT 273 158 171 CONECT 274 142 179 CONECT 275 143 180 CONECT 276 146 178 CONECT 277 154 180 CONECT 278 160 179 CONECT 279 147 285 CONECT 280 153 286 CONECT 281 155 288 CONECT 282 159 290 CONECT 283 166 287 CONECT 284 289 290 CONECT 285 233 234 235 279 CONECT 286 236 237 238 280 CONECT 287 239 240 241 283 CONECT 288 242 243 252 281 CONECT 289 244 245 253 284 CONECT 290 246 247 282 284 CONECT 291 96 CONECT 292 97 CONECT 293 98 CONECT 294 99 CONECT 295 100 CONECT 296 101 CONECT 297 102 CONECT 298 103 CONECT 299 104 CONECT 300 105 CONECT 301 106 CONECT 302 107 CONECT 303 108 CONECT 304 109 CONECT 305 110 CONECT 306 111 CONECT 307 112 CONECT 308 119 CONECT 309 120 CONECT 310 121 CONECT 311 122 CONECT 312 123 CONECT 313 124 CONECT 314 125 CONECT 315 126 CONECT 316 127 CONECT 317 128 CONECT 318 129 CONECT 319 130 CONECT 320 131 CONECT 321 132 CONECT 322 133 CONECT 323 134 CONECT 324 135 CONECT 325 136 CONECT 326 137 CONECT 327 138 CONECT 328 139 CONECT 329 140 CONECT 330 141 CONECT 331 142 CONECT 332 143 CONECT 333 144 CONECT 334 145 CONECT 335 146 CONECT 336 147 CONECT 337 148 CONECT 338 149 CONECT 339 150 CONECT 340 151 CONECT 341 152 CONECT 342 153 CONECT 343 154 CONECT 344 155 CONECT 345 156 CONECT 346 157 CONECT 347 158 CONECT 348 159 CONECT 349 160 CONECT 350 161 CONECT 351 162 CONECT 352 163 CONECT 353 164 CONECT 354 165 CONECT 355 166 CONECT 356 167 CONECT 357 168 CONECT 358 169 CONECT 359 170 CONECT 360 171 CONECT 361 172 CONECT 362 173 MASTER 0 0 0 0 0 0 0 0 362 0 748 0 END SMILES for 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INCHI for #<Metabolite:0x00007f5a8ca2e688>InChI=1S/C180H328N6O98P6/c1-13-19-25-31-37-43-44-50-56-62-68-74-116(201)255-105(72-66-60-54-48-41-35-29-23-17-5)82-118(203)264-149-121(185-114(199)81-104(71-65-59-53-47-40-34-28-22-16-4)254-115(200)73-67-61-55-49-42-36-30-24-18-6)164(249-93-110-126(208)148(263-117(202)80-103(197)70-64-58-52-46-39-33-27-21-15-3)120(166(260-110)283-287(239,240)241)184-113(198)79-102(196)69-63-57-51-45-38-32-26-20-14-2)262-112(147(149)279-285(233,234)235)95-251-178(174(226)227)163(225)160(278-179(175(228)229)161(223)154(136(218)142(274-179)96(7)83-187)277-180(176(230)231)162(224)155(281-288(242,243)252-77-75-181)137(219)143(275-180)97(8)84-188)158(146(276-178)100(11)87-191)273-171-140(222)152(159(145(267-171)99(10)86-190)282-290(246,247)284-289(244,245)253-78-76-182)270-170-139(221)151(135(217)141(265-170)101(12)92-248-168-134(216)132(214)153(280-286(236,237)238)144(266-168)98(9)85-189)268-169-138(220)150(127(209)111(261-169)94-250-167-133(215)129(211)123(205)107(89-193)257-167)269-172-157(131(213)125(207)108(90-194)258-172)272-173-156(130(212)124(206)109(91-195)259-173)271-165-119(186-177(183)232)128(210)122(204)106(88-192)256-165/h96-112,119-173,187-197,204-225H,13-95,181-182H2,1-12H3,(H,184,198)(H,185,199)(H,226,227)(H,228,229)(H,230,231)(H,242,243)(H,244,245)(H,246,247)(H3,183,186,232)(H2,233,234,235)(H2,236,237,238)(H2,239,240,241)/t96-,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?,178+,179-,180-/m0/s1 3D Structure for #<Metabolite:0x00007f5a8ca2e688> | |||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C180H328N6O98P6 | |||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 4330.3543 | |||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 4327.929256554 | |||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4R,5R,6R)-5-{[(3S,4R,5R,6R)-5-[({[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]-4-{[(3S,4S,5R,6R)-4-{[(3R,4S,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3-{[(3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(C-hydroxycarbonimidoyl)amino]-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}-6-[(2S)-1-{[(3S,4R,5S,6R)-3,4-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]-5-(phosphonooxy)oxan-2-yl]oxy}propan-2-yl]-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxan-2-yl]oxy}-4-{[(2S,3S,4S,5R,6R)-4-{[(2S,3S,4S,5R,6R)-4-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-carboxy-3,5-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxan-2-yl]oxy}-2-carboxy-3,5-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}-3-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4R,5R,6R)-5-{[(3S,4R,5R,6R)-5-({[2-aminoethoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)-4-{[(3S,4S,5R,6R)-4-{[(3R,4S,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3-{[(3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-(C-hydroxycarbonimidoylamino)-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}-6-[(2S)-1-{[(3S,4R,5S,6R)-3,4-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]-5-(phosphonooxy)oxan-2-yl]oxy}propan-2-yl]-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxan-2-yl]oxy}-4-{[(2S,3S,4S,5R,6R)-4-{[(2S,3S,4S,5R,6R)-4-{[2-aminoethoxy(hydroxy)phosphoryl]oxy}-2-carboxy-3,5-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxan-2-yl]oxy}-2-carboxy-3,5-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}-3-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||
| 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])O[C@]([H])(CO[C@]3(O[C@]([H])([C@@]([H])(C)CO)[C@@]([H])(OC4([H])O[C@]([H])([C@@]([H])(C)CO)[C@@]([H])(OP(O)(=O)OP(O)(=O)OCCN)[C@]([H])(OC5([H])O[C@]([H])([C@@]([H])(C)COC6([H])O[C@]([H])([C@@]([H])(C)CO)[C@@]([H])(OP(O)(O)=O)[C@]([H])(O)[C@]6([H])O)[C@@]([H])(O)[C@]([H])(OC6([H])O[C@]([H])(CO[C@@]7([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]7([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]7([H])OC7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O[C@]7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])NC(O)=N)[C@@]6([H])O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O[C@]4(O[C@]([H])([C@@]([H])(C)CO)[C@@]([H])(O)[C@]([H])(O[C@]5(O[C@]([H])([C@@]([H])(C)CO)[C@@]([H])(O)[C@]([H])(OP(O)(=O)OCCN)[C@]5([H])O)C(O)=O)[C@]4([H])O)C(O)=O)[C@]3([H])O)C(O)=O)[C@@]([H])(OP(O)(O)=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)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C180H328N6O98P6/c1-13-19-25-31-37-43-44-50-56-62-68-74-116(201)255-105(72-66-60-54-48-41-35-29-23-17-5)82-118(203)264-149-121(185-114(199)81-104(71-65-59-53-47-40-34-28-22-16-4)254-115(200)73-67-61-55-49-42-36-30-24-18-6)164(249-93-110-126(208)148(263-117(202)80-103(197)70-64-58-52-46-39-33-27-21-15-3)120(166(260-110)283-287(239,240)241)184-113(198)79-102(196)69-63-57-51-45-38-32-26-20-14-2)262-112(147(149)279-285(233,234)235)95-251-178(174(226)227)163(225)160(278-179(175(228)229)161(223)154(136(218)142(274-179)96(7)83-187)277-180(176(230)231)162(224)155(281-288(242,243)252-77-75-181)137(219)143(275-180)97(8)84-188)158(146(276-178)100(11)87-191)273-171-140(222)152(159(145(267-171)99(10)86-190)282-290(246,247)284-289(244,245)253-78-76-182)270-170-139(221)151(135(217)141(265-170)101(12)92-248-168-134(216)132(214)153(280-286(236,237)238)144(266-168)98(9)85-189)268-169-138(220)150(127(209)111(261-169)94-250-167-133(215)129(211)123(205)107(89-193)257-167)269-172-157(131(213)125(207)108(90-194)258-172)272-173-156(130(212)124(206)109(91-195)259-173)271-165-119(186-177(183)232)128(210)122(204)106(88-192)256-165/h96-112,119-173,187-197,204-225H,13-95,181-182H2,1-12H3,(H,184,198)(H,185,199)(H,226,227)(H,228,229)(H,230,231)(H,242,243)(H,244,245)(H,246,247)(H3,183,186,232)(H2,233,234,235)(H2,236,237,238)(H2,239,240,241)/t96-,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?,178+,179-,180-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CQMSKDRUAIEDAN-FCHZNYOBSA-N | |||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. | |||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||
| Class | Saccharolipids | |||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Saccharolipids | |||||||||||||||||||||||||||||||||||||||||||||
| 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 | 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| General References |
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