Showing metabocard for (Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol (MMDBc0047831)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-19 15:44:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-12-15 22:52:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0047831 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it (Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol is an extremely weak basic (essentially neutral) compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fe273af9a08>
Mrv1572004261623572D
286296 0 0 1 0 999 V2000
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M END
3D SDF for #<Metabolite:0x00007fe273af9a08>
Mrv1572004261623572D
286296 0 0 1 0 999 V2000
15.0039 49.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.0026 37.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 35.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 8.6625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 7.4250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 45.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 43.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 40.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 38.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 35.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 33.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 30.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 28.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 25.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 23.5125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 21.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1098 -6.0457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 -3.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1763 -2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4454 -4.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0329 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
35 20 1 0 0 0 0
36 20 1 0 0 0 0
37 21 1 0 0 0 0
38 21 1 0 0 0 0
39 22 1 0 0 0 0
40 22 1 0 0 0 0
41 23 1 0 0 0 0
42 23 1 0 0 0 0
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90 59 2 0 0 0 0
91 15 1 0 0 0 0
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91 61 2 0 0 0 0
92 16 1 0 0 0 0
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92 63 2 0 0 0 0
93 17 1 0 0 0 0
93 64 1 0 0 0 0
93 65 1 0 0 0 0
94 18 1 0 0 0 0
95 19 1 0 0 0 0
96 67 1 0 0 0 0
97 68 1 0 0 0 0
98 69 1 0 0 0 0
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100 71 1 0 0 0 0
101 72 1 0 0 0 0
102 73 1 0 0 0 0
103 74 1 0 0 0 0
104 75 1 0 0 0 0
105 77 1 0 0 0 0
106 76 1 0 0 0 0
109 96 1 0 0 0 0
110 97 1 0 0 0 0
111 98 1 0 0 0 0
112 99 1 0 0 0 0
113100 1 0 0 0 0
114102 1 0 0 0 0
115101 1 0 0 0 0
116105 1 0 0 0 0
117106 1 0 0 0 0
118107 1 0 0 0 0
119108 1 0 0 0 0
120109 1 0 0 0 0
121110 1 0 0 0 0
122111 1 0 0 0 0
123112 1 0 0 0 0
124113 1 0 0 0 0
125114 1 0 0 0 0
126115 1 0 0 0 0
127120 1 0 0 0 0
128121 1 0 0 0 0
129122 1 0 0 0 0
132104 1 0 0 0 0
132119 1 0 0 0 0
133103 1 0 0 0 0
133118 1 0 0 0 0
134116 1 0 0 0 0
134130 1 0 0 0 0
135117 1 0 0 0 0
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136123 1 0 0 0 0
137124 1 0 0 0 0
138125 1 0 0 0 0
139126 1 0 0 0 0
140107 1 0 0 0 0
141108 1 0 0 0 0
142130 1 0 0 0 0
143127 1 0 0 0 0
144128 1 0 0 0 0
145129 1 0 0 0 0
146131 1 0 0 0 0
147136 1 0 0 0 0
148137 1 0 0 0 0
149139 1 0 0 0 0
150138 1 0 0 0 0
151 94 2 3 0 0 0
151107 1 0 0 0 0
152 95 2 3 0 0 0
152108 1 0 0 0 0
153 67 1 0 0 0 0
154 68 1 0 0 0 0
155 69 1 0 0 0 0
156 70 1 0 0 0 0
157 71 1 0 0 0 0
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159 73 1 0 0 0 0
160 74 1 0 0 0 0
161 75 1 0 0 0 0
162 94 1 0 0 0 0
163 95 1 0 0 0 0
164109 1 0 0 0 0
165110 1 0 0 0 0
166111 1 0 0 0 0
167112 1 0 0 0 0
168113 1 0 0 0 0
169114 1 0 0 0 0
170115 1 0 0 0 0
171116 1 0 0 0 0
172117 1 0 0 0 0
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174119 1 0 0 0 0
175120 1 0 0 0 0
176121 1 0 0 0 0
177122 1 0 0 0 0
178123 1 0 0 0 0
179124 1 0 0 0 0
180125 1 0 0 0 0
181126 1 0 0 0 0
182127 1 0 0 0 0
183128 1 0 0 0 0
184129 1 0 0 0 0
185130 1 0 0 0 0
186131 1 0 0 0 0
191 76 1 0 0 0 0
191142 1 0 0 0 0
192 77 1 0 0 0 0
192147 1 0 0 0 0
193 66 1 0 0 0 0
194 96 1 0 0 0 0
194143 1 0 0 0 0
195 97 1 0 0 0 0
195144 1 0 0 0 0
196 98 1 0 0 0 0
196145 1 0 0 0 0
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197147 1 0 0 0 0
198100 1 0 0 0 0
198148 1 0 0 0 0
199101 1 0 0 0 0
199149 1 0 0 0 0
200102 1 0 0 0 0
200150 1 0 0 0 0
201103 1 0 0 0 0
201140 1 0 0 0 0
202104 1 0 0 0 0
202141 1 0 0 0 0
203105 1 0 0 0 0
203142 1 0 0 0 0
204106 1 0 0 0 0
204146 1 0 0 0 0
205132 1 0 0 0 0
205140 1 0 0 0 0
206133 1 0 0 0 0
206146 1 0 0 0 0
207134 1 0 0 0 0
207148 1 0 0 0 0
208135 1 0 0 0 0
208149 1 0 0 0 0
209136 1 0 0 0 0
209143 1 0 0 0 0
210137 1 0 0 0 0
210144 1 0 0 0 0
211138 1 0 0 0 0
211145 1 0 0 0 0
212139 1 0 0 0 0
212150 1 0 0 0 0
213141 1 0 0 0 0
215187 1 0 0 0 0
215188 2 0 0 0 0
215193 1 0 0 0 0
215214 1 0 0 0 0
216189 1 0 0 0 0
216190 2 0 0 0 0
216213 1 0 0 0 0
216214 1 0 0 0 0
217 37 1 0 0 0 0
218 39 1 0 0 0 0
219 41 1 0 0 0 0
220 43 1 0 0 0 0
221 45 1 0 0 0 0
222 47 1 0 0 0 0
223 49 1 0 0 0 0
224 51 1 0 0 0 0
225 53 1 0 0 0 0
226 55 1 0 0 0 0
227 57 1 0 0 0 0
228 59 1 0 0 0 0
229 61 1 0 0 0 0
230 63 1 0 0 0 0
231 93 1 0 0 0 0
232 96 1 0 0 0 0
233 97 1 0 0 0 0
234 98 1 0 0 0 0
235 99 1 0 0 0 0
236100 1 0 0 0 0
237101 1 0 0 0 0
238102 1 0 0 0 0
239103 1 0 0 0 0
240104 1 0 0 0 0
241105 1 0 0 0 0
242106 1 0 0 0 0
243107 1 0 0 0 0
244108 1 0 0 0 0
245109 1 0 0 0 0
246110 1 0 0 0 0
247111 1 0 0 0 0
248112 1 0 0 0 0
249113 1 0 0 0 0
250114 1 0 0 0 0
251115 1 0 0 0 0
252116 1 0 0 0 0
253117 1 0 0 0 0
254118 1 0 0 0 0
255119 1 0 0 0 0
256120 1 0 0 0 0
257121 1 0 0 0 0
258122 1 0 0 0 0
259123 1 0 0 0 0
260124 1 0 0 0 0
261125 1 0 0 0 0
262126 1 0 0 0 0
263127 1 0 0 0 0
264128 1 0 0 0 0
265129 1 0 0 0 0
266130 1 0 0 0 0
267131 1 0 0 0 0
268132 1 0 0 0 0
269133 1 0 0 0 0
270134 1 0 0 0 0
271135 1 0 0 0 0
272136 1 0 0 0 0
273137 1 0 0 0 0
274138 1 0 0 0 0
275139 1 0 0 0 0
276140 1 0 0 0 0
277141 1 0 0 0 0
278142 1 0 0 0 0
279143 1 0 0 0 0
280144 1 0 0 0 0
281145 1 0 0 0 0
282146 1 0 0 0 0
283147 1 0 0 0 0
284148 1 0 0 0 0
285149 1 0 0 0 0
286150 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0047831
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CCC([H])(C)CCOP(O)(=O)OP(O)(=O)OC1([H])OC([H])(CO)C([H])(OC2([H])OC([H])(CO)C([H])(OC3([H])OC([H])(COC4([H])OC([H])(COC5([H])OC([H])(CO)C([H])(O)C([H])(O)C5([H])OC5([H])OC([H])(CO)C([H])(O)C([H])(O)C5([H])O)C([H])(O)C([H])(OC5([H])OC([H])(CO)C([H])(O)C([H])(O)C5([H])OC5([H])OC([H])(CO)C([H])(O)C([H])(O)C5([H])O)C4([H])O)C([H])(O)C([H])(OC4([H])OC([H])(CO)C([H])(O)C([H])(O)C4([H])OC4([H])OC([H])(CO)C([H])(O)C([H])(O)C4([H])OC4([H])OC([H])(CO)C([H])(O)C([H])(O)C4([H])O)C3([H])O)C([H])(O)C2([H])N=C(C)O)C([H])(O)C1([H])N=C(C)O)=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C150H250N2O62P2/c1-78(2)35-20-36-79(3)37-21-38-80(4)39-22-40-81(5)41-23-42-82(6)43-24-44-83(7)45-25-46-84(8)47-26-48-85(9)49-27-50-86(10)51-28-52-87(11)53-29-54-88(12)55-30-56-89(13)57-31-58-90(14)59-32-60-91(15)61-33-62-92(16)63-34-64-93(17)65-66-193-215(187,188)214-216(189,190)213-141-108(152-95(19)163)119(174)132(104(75-161)202-141)205-140-107(151-94(18)162)118(173)133(103(74-160)201-140)206-146-131(186)135(208-149-139(126(181)115(170)101(72-158)199-149)212-150-138(125(180)114(169)102(73-159)200-150)211-145-129(184)122(177)111(166)98(69-155)196-145)117(172)106(204-146)76-191-142-130(185)134(207-148-137(124(179)113(168)100(71-157)198-148)210-144-128(183)121(176)110(165)97(68-154)195-144)116(171)105(203-142)77-192-147-136(123(178)112(167)99(70-156)197-147)209-143-127(182)120(175)109(164)96(67-153)194-143/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,93,96-150,153-161,164-186H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-77H2,1-19H3,(H,151,162)(H,152,163)(H,187,188)(H,189,190)/b79-37+,80-39+,81-41+,82-43+,83-45+,84-47+,85-49+,86-51+,87-53+,88-55+,89-57+,90-59+,91-61+,92-63+
> <INCHI_KEY>
JECWIAQBRVYUQC-VHXOSCHESA-N
> <FORMULA>
C150H250N2O62P2
> <MOLECULAR_WEIGHT>
3135.55
> <EXACT_MASS>
3133.594636494
> <JCHEM_ACCEPTOR_COUNT>
61
> <JCHEM_ATOM_COUNT>
466
> <JCHEM_AVERAGE_POLARIZABILITY>
335.8398007684012
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
36
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6S)-6-({[({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid
> <JCHEM_LOGP>
6.761470640333337
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.185966873005697
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7417196150347714
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9477717037497753
> <JCHEM_POLAR_SURFACE_AREA>
1008.6600000000009
> <JCHEM_REFRACTIVITY>
784.9917000000031
> <JCHEM_ROTATABLE_BOND_COUNT>
86
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6S)-6-[({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007fe273af9a08>HEADER PROTEIN 26-APR-16 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-APR-16 0 HETATM 1 C UNK 0 28.007 91.630 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 29.341 89.320 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 26.674 84.700 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 24.006 80.080 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 21.339 75.460 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 18.672 70.840 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 16.004 66.220 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 13.337 61.600 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 10.669 56.980 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.002 52.360 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.335 47.740 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.667 43.120 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.000 38.500 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.667 33.880 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.335 29.260 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.002 24.640 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -10.669 20.020 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.668 3.850 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.000 13.860 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 26.674 87.780 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 24.006 83.160 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 21.339 78.540 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 18.672 73.920 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 16.004 69.300 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 13.337 64.680 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 10.669 60.060 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 8.002 55.440 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 5.335 50.820 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 2.667 46.200 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.000 41.580 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.667 36.960 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.335 32.340 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.002 27.720 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -10.669 23.100 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 26.674 89.320 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 25.340 87.010 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 24.006 84.700 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 22.673 82.390 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 21.339 80.080 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 20.005 77.770 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 18.672 75.460 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 17.338 73.150 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 16.004 70.840 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 14.670 68.530 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 13.337 66.220 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 12.003 63.910 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 10.669 61.600 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 9.336 59.290 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 8.002 56.980 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 6.668 54.670 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 5.335 52.360 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 4.001 50.050 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 2.667 47.740 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 1.334 45.430 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.000 43.120 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.334 40.810 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.667 38.500 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.001 36.190 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.335 33.880 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.668 31.570 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.002 29.260 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -9.336 26.950 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -10.669 24.640 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -9.336 22.330 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -8.002 20.020 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -8.002 18.480 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -8.002 -9.240 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -10.669 1.540 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 6.668 3.850 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 1.334 6.930 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -6.668 8.470 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 28.007 90.090 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 25.340 85.470 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 22.673 80.850 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 20.005 76.230 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 17.338 71.610 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 14.670 66.990 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 12.003 62.370 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 9.336 57.750 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 6.668 53.130 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 4.001 48.510 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 1.334 43.890 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -1.334 39.270 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -4.001 34.650 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -6.668 30.030 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -9.336 25.410 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -9.336 20.790 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -5.335 4.620 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -1.334 13.090 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -0.000 -9.240 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -10.669 0.000 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 0.000 6.160 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 -5.335 9.240 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 -2.667 4.620 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 -2.667 10.780 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 -6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 -0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 -12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 -8.002 -9.240 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 -1.334 3.850 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 -2.667 9.240 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 -6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 -12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 -6.668 -10.010 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 8.002 0.000 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 -4.001 8.470 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 -0.000 4.620 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 -10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 -5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 -2.667 6.160 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 -4.001 11.550 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 -9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 -9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 -5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 151 N UNK 0 -4.001 3.850 0.000 0.00 0.00 N+0 HETATM 152 N UNK 0 -1.334 11.550 0.000 0.00 0.00 N+0 HETATM 153 O UNK 0 -6.668 -10.010 0.000 0.00 0.00 O+0 HETATM 154 O UNK 0 1.334 -11.550 0.000 0.00 0.00 O+0 HETATM 155 O UNK 0 5.335 0.000 0.000 0.00 0.00 O+0 HETATM 156 O UNK 0 -9.336 2.310 0.000 0.00 0.00 O+0 HETATM 157 O UNK 0 -9.336 -5.390 0.000 0.00 0.00 O+0 HETATM 158 O UNK 0 8.002 4.620 0.000 0.00 0.00 O+0 HETATM 159 O UNK 0 12.003 -0.770 0.000 0.00 0.00 O+0 HETATM 160 O UNK 0 1.334 8.470 0.000 0.00 0.00 O+0 HETATM 161 O UNK 0 -8.002 9.240 0.000 0.00 0.00 O+0 HETATM 162 O UNK 0 -5.335 6.160 0.000 0.00 0.00 O+0 HETATM 163 O UNK 0 -2.667 13.860 0.000 0.00 0.00 O+0 HETATM 164 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 165 O UNK 0 1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 166 O UNK 0 1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 167 O UNK 0 -13.337 -0.000 0.000 0.00 0.00 O+0 HETATM 168 O UNK 0 -9.336 -10.010 0.000 0.00 0.00 O+0 HETATM 169 O UNK 0 12.003 -5.390 0.000 0.00 0.00 O+0 HETATM 170 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 171 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 172 O UNK 0 1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 173 O UNK 0 -1.334 2.310 0.000 0.00 0.00 O+0 HETATM 174 O UNK 0 -1.334 8.470 0.000 0.00 0.00 O+0 HETATM 175 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 176 O UNK 0 -1.334 -5.390 0.000 0.00 0.00 O+0 HETATM 177 O UNK 0 1.334 -5.390 0.000 0.00 0.00 O+0 HETATM 178 O UNK 0 -13.337 -3.080 0.000 0.00 0.00 O+0 HETATM 179 O UNK 0 -6.668 -11.550 0.000 0.00 0.00 O+0 HETATM 180 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 181 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 182 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 183 O UNK 0 -4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 184 O UNK 0 4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 185 O UNK 0 -1.334 -5.390 0.000 0.00 0.00 O+0 HETATM 186 O UNK 0 4.001 2.310 0.000 0.00 0.00 O+0 HETATM 187 O UNK 0 -8.208 16.170 0.000 0.00 0.00 O+0 HETATM 188 O UNK 0 -5.128 16.170 0.000 0.00 0.00 O+0 HETATM 189 O UNK 0 -6.105 12.526 0.000 0.00 0.00 O+0 HETATM 190 O UNK 0 -4.565 15.194 0.000 0.00 0.00 O+0 HETATM 191 O UNK 0 -1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 192 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 193 O UNK 0 -6.668 17.710 0.000 0.00 0.00 O+0 HETATM 194 O UNK 0 -9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 195 O UNK 0 -1.334 -10.010 0.000 0.00 0.00 O+0 HETATM 196 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 197 O UNK 0 -9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 198 O UNK 0 -6.668 -6.930 0.000 0.00 0.00 O+0 HETATM 199 O UNK 0 5.335 1.540 0.000 0.00 0.00 O+0 HETATM 200 O UNK 0 9.336 -2.310 0.000 0.00 0.00 O+0 HETATM 201 O UNK 0 -1.334 6.930 0.000 0.00 0.00 O+0 HETATM 202 O UNK 0 -5.335 10.780 0.000 0.00 0.00 O+0 HETATM 203 O UNK 0 -4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 204 O UNK 0 0.000 1.540 0.000 0.00 0.00 O+0 HETATM 205 O UNK 0 -4.001 6.930 0.000 0.00 0.00 O+0 HETATM 206 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 207 O UNK 0 -4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 208 O UNK 0 4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 209 O UNK 0 -10.669 -4.620 0.000 0.00 0.00 O+0 HETATM 210 O UNK 0 -4.001 -10.010 0.000 0.00 0.00 O+0 HETATM 211 O UNK 0 6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 212 O UNK 0 6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 213 O UNK 0 -4.001 13.090 0.000 0.00 0.00 O+0 HETATM 214 O UNK 0 -6.668 14.630 0.000 0.00 0.00 O+0 HETATM 215 P UNK 0 -6.668 16.170 0.000 0.00 0.00 P+0 HETATM 216 P UNK 0 -5.335 13.860 0.000 0.00 0.00 P+0 HETATM 217 H UNK 0 22.673 85.470 0.000 0.00 0.00 H+0 HETATM 218 H UNK 0 20.005 80.850 0.000 0.00 0.00 H+0 HETATM 219 H UNK 0 17.338 76.230 0.000 0.00 0.00 H+0 HETATM 220 H UNK 0 14.670 71.610 0.000 0.00 0.00 H+0 HETATM 221 H UNK 0 12.003 66.990 0.000 0.00 0.00 H+0 HETATM 222 H UNK 0 9.336 62.370 0.000 0.00 0.00 H+0 HETATM 223 H UNK 0 6.668 57.750 0.000 0.00 0.00 H+0 HETATM 224 H UNK 0 4.001 53.130 0.000 0.00 0.00 H+0 HETATM 225 H UNK 0 1.334 48.510 0.000 0.00 0.00 H+0 HETATM 226 H UNK 0 -1.334 43.890 0.000 0.00 0.00 H+0 HETATM 227 H UNK 0 -4.001 39.270 0.000 0.00 0.00 H+0 HETATM 228 H UNK 0 -6.668 34.650 0.000 0.00 0.00 H+0 HETATM 229 H UNK 0 -9.336 30.030 0.000 0.00 0.00 H+0 HETATM 230 H UNK 0 -12.003 25.410 0.000 0.00 0.00 H+0 HETATM 231 H UNK 0 -10.669 21.560 0.000 0.00 0.00 H+0 HETATM 232 H UNK 0 -6.668 -8.470 0.000 0.00 0.00 H+0 HETATM 233 H UNK 0 1.334 -8.470 0.000 0.00 0.00 H+0 HETATM 234 H UNK 0 2.667 -1.540 0.000 0.00 0.00 H+0 HETATM 235 H UNK 0 -12.003 0.770 0.000 0.00 0.00 H+0 HETATM 236 H UNK 0 -9.336 -8.470 0.000 0.00 0.00 H+0 HETATM 237 H UNK 0 8.002 3.080 0.000 0.00 0.00 H+0 HETATM 238 H UNK 0 12.003 -3.850 0.000 0.00 0.00 H+0 HETATM 239 H UNK 0 1.334 5.390 0.000 0.00 0.00 H+0 HETATM 240 H UNK 0 -5.335 7.700 0.000 0.00 0.00 H+0 HETATM 241 H UNK 0 -6.668 -3.850 0.000 0.00 0.00 H+0 HETATM 242 H UNK 0 -0.000 -1.540 0.000 0.00 0.00 H+0 HETATM 243 H UNK 0 -2.667 3.080 0.000 0.00 0.00 H+0 HETATM 244 H UNK 0 -1.334 10.010 0.000 0.00 0.00 H+0 HETATM 245 H UNK 0 -5.335 -6.160 0.000 0.00 0.00 H+0 HETATM 246 H UNK 0 -0.000 -6.160 0.000 0.00 0.00 H+0 HETATM 247 H UNK 0 1.334 -3.850 0.000 0.00 0.00 H+0 HETATM 248 H UNK 0 -13.337 -1.540 0.000 0.00 0.00 H+0 HETATM 249 H UNK 0 -8.002 -10.780 0.000 0.00 0.00 H+0 HETATM 250 H UNK 0 10.669 -6.160 0.000 0.00 0.00 H+0 HETATM 251 H UNK 0 9.336 0.770 0.000 0.00 0.00 H+0 HETATM 252 H UNK 0 -4.001 -3.850 0.000 0.00 0.00 H+0 HETATM 253 H UNK 0 1.334 0.770 0.000 0.00 0.00 H+0 HETATM 254 H UNK 0 0.000 3.080 0.000 0.00 0.00 H+0 HETATM 255 H UNK 0 -2.667 7.700 0.000 0.00 0.00 H+0 HETATM 256 H UNK 0 -8.002 -6.160 0.000 0.00 0.00 H+0 HETATM 257 H UNK 0 -1.334 -8.470 0.000 0.00 0.00 H+0 HETATM 258 H UNK 0 4.001 -3.850 0.000 0.00 0.00 H+0 HETATM 259 H UNK 0 -10.669 -1.540 0.000 0.00 0.00 H+0 HETATM 260 H UNK 0 -5.805 -11.285 0.000 0.00 0.00 H+0 HETATM 261 H UNK 0 9.336 -3.850 0.000 0.00 0.00 H+0 HETATM 262 H UNK 0 8.002 -1.540 0.000 0.00 0.00 H+0 HETATM 263 H UNK 0 -9.336 -3.850 0.000 0.00 0.00 H+0 HETATM 264 H UNK 0 -2.667 -6.160 0.000 0.00 0.00 H+0 HETATM 265 H UNK 0 2.667 -6.160 0.000 0.00 0.00 H+0 HETATM 266 H UNK 0 -1.334 -3.850 0.000 0.00 0.00 H+0 HETATM 267 H UNK 0 4.001 0.770 0.000 0.00 0.00 H+0 HETATM 268 H UNK 0 -4.001 10.010 0.000 0.00 0.00 H+0 HETATM 269 H UNK 0 -1.334 5.390 0.000 0.00 0.00 H+0 HETATM 270 H UNK 0 -4.771 -6.724 0.000 0.00 0.00 H+0 HETATM 271 H UNK 0 1.897 -1.334 0.000 0.00 0.00 H+0 HETATM 272 H UNK 0 -12.003 -3.850 0.000 0.00 0.00 H+0 HETATM 273 H UNK 0 -5.335 -10.780 0.000 0.00 0.00 H+0 HETATM 274 H UNK 0 8.002 -6.160 0.000 0.00 0.00 H+0 HETATM 275 H UNK 0 5.335 -1.540 0.000 0.00 0.00 H+0 HETATM 276 H UNK 0 -4.001 5.390 0.000 0.00 0.00 H+0 HETATM 277 H UNK 0 -2.667 12.320 0.000 0.00 0.00 H+0 HETATM 278 H UNK 0 -2.667 -1.540 0.000 0.00 0.00 H+0 HETATM 279 H UNK 0 -7.796 -5.390 0.000 0.00 0.00 H+0 HETATM 280 H UNK 0 -4.001 -8.470 0.000 0.00 0.00 H+0 HETATM 281 H UNK 0 5.335 -6.160 0.000 0.00 0.00 H+0 HETATM 282 H UNK 0 2.667 3.080 0.000 0.00 0.00 H+0 HETATM 283 H UNK 0 -8.002 -1.540 0.000 0.00 0.00 H+0 HETATM 284 H UNK 0 -4.565 -9.034 0.000 0.00 0.00 H+0 HETATM 285 H UNK 0 3.795 0.000 0.000 0.00 0.00 H+0 HETATM 286 H UNK 0 6.668 -3.850 0.000 0.00 0.00 H+0 CONECT 1 78 CONECT 2 78 CONECT 3 79 CONECT 4 80 CONECT 5 81 CONECT 6 82 CONECT 7 83 CONECT 8 84 CONECT 9 85 CONECT 10 86 CONECT 11 87 CONECT 12 88 CONECT 13 89 CONECT 14 90 CONECT 15 91 CONECT 16 92 CONECT 17 93 CONECT 18 94 CONECT 19 95 CONECT 20 35 36 CONECT 21 37 38 CONECT 22 39 40 CONECT 23 41 42 CONECT 24 43 44 CONECT 25 45 46 CONECT 26 47 48 CONECT 27 49 50 CONECT 28 51 52 CONECT 29 53 54 CONECT 30 55 56 CONECT 31 57 58 CONECT 32 59 60 CONECT 33 61 62 CONECT 34 63 64 CONECT 35 20 78 CONECT 36 20 79 CONECT 37 21 79 217 CONECT 38 21 80 CONECT 39 22 80 218 CONECT 40 22 81 CONECT 41 23 81 219 CONECT 42 23 82 CONECT 43 24 82 220 CONECT 44 24 83 CONECT 45 25 83 221 CONECT 46 25 84 CONECT 47 26 84 222 CONECT 48 26 85 CONECT 49 27 85 223 CONECT 50 27 86 CONECT 51 28 86 224 CONECT 52 28 87 CONECT 53 29 87 225 CONECT 54 29 88 CONECT 55 30 88 226 CONECT 56 30 89 CONECT 57 31 89 227 CONECT 58 31 90 CONECT 59 32 90 228 CONECT 60 32 91 CONECT 61 33 91 229 CONECT 62 33 92 CONECT 63 34 92 230 CONECT 64 34 93 CONECT 65 66 93 CONECT 66 65 193 CONECT 67 96 153 CONECT 68 97 154 CONECT 69 98 155 CONECT 70 99 156 CONECT 71 100 157 CONECT 72 101 158 CONECT 73 102 159 CONECT 74 103 160 CONECT 75 104 161 CONECT 76 106 191 CONECT 77 105 192 CONECT 78 1 2 35 CONECT 79 3 36 37 CONECT 80 4 38 39 CONECT 81 5 40 41 CONECT 82 6 42 43 CONECT 83 7 44 45 CONECT 84 8 46 47 CONECT 85 9 48 49 CONECT 86 10 50 51 CONECT 87 11 52 53 CONECT 88 12 54 55 CONECT 89 13 56 57 CONECT 90 14 58 59 CONECT 91 15 60 61 CONECT 92 16 62 63 CONECT 93 17 64 65 231 CONECT 94 18 151 162 CONECT 95 19 152 163 CONECT 96 67 109 194 232 CONECT 97 68 110 195 233 CONECT 98 69 111 196 234 CONECT 99 70 112 197 235 CONECT 100 71 113 198 236 CONECT 101 72 115 199 237 CONECT 102 73 114 200 238 CONECT 103 74 133 201 239 CONECT 104 75 132 202 240 CONECT 105 77 116 203 241 CONECT 106 76 117 204 242 CONECT 107 118 140 151 243 CONECT 108 119 141 152 244 CONECT 109 96 120 164 245 CONECT 110 97 121 165 246 CONECT 111 98 122 166 247 CONECT 112 99 123 167 248 CONECT 113 100 124 168 249 CONECT 114 102 125 169 250 CONECT 115 101 126 170 251 CONECT 116 105 134 171 252 CONECT 117 106 135 172 253 CONECT 118 107 133 173 254 CONECT 119 108 132 174 255 CONECT 120 109 127 175 256 CONECT 121 110 128 176 257 CONECT 122 111 129 177 258 CONECT 123 112 136 178 259 CONECT 124 113 137 179 260 CONECT 125 114 138 180 261 CONECT 126 115 139 181 262 CONECT 127 120 143 182 263 CONECT 128 121 144 183 264 CONECT 129 122 145 184 265 CONECT 130 134 142 185 266 CONECT 131 135 146 186 267 CONECT 132 104 119 205 268 CONECT 133 103 118 206 269 CONECT 134 116 130 207 270 CONECT 135 117 131 208 271 CONECT 136 123 147 209 272 CONECT 137 124 148 210 273 CONECT 138 125 150 211 274 CONECT 139 126 149 212 275 CONECT 140 107 201 205 276 CONECT 141 108 202 213 277 CONECT 142 130 191 203 278 CONECT 143 127 194 209 279 CONECT 144 128 195 210 280 CONECT 145 129 196 211 281 CONECT 146 131 204 206 282 CONECT 147 136 192 197 283 CONECT 148 137 198 207 284 CONECT 149 139 199 208 285 CONECT 150 138 200 212 286 CONECT 151 94 107 CONECT 152 95 108 CONECT 153 67 CONECT 154 68 CONECT 155 69 CONECT 156 70 CONECT 157 71 CONECT 158 72 CONECT 159 73 CONECT 160 74 CONECT 161 75 CONECT 162 94 CONECT 163 95 CONECT 164 109 CONECT 165 110 CONECT 166 111 CONECT 167 112 CONECT 168 113 CONECT 169 114 CONECT 170 115 CONECT 171 116 CONECT 172 117 CONECT 173 118 CONECT 174 119 CONECT 175 120 CONECT 176 121 CONECT 177 122 CONECT 178 123 CONECT 179 124 CONECT 180 125 CONECT 181 126 CONECT 182 127 CONECT 183 128 CONECT 184 129 CONECT 185 130 CONECT 186 131 CONECT 187 215 CONECT 188 215 CONECT 189 216 CONECT 190 216 CONECT 191 76 142 CONECT 192 77 147 CONECT 193 66 215 CONECT 194 96 143 CONECT 195 97 144 CONECT 196 98 145 CONECT 197 99 147 CONECT 198 100 148 CONECT 199 101 149 CONECT 200 102 150 CONECT 201 103 140 CONECT 202 104 141 CONECT 203 105 142 CONECT 204 106 146 CONECT 205 132 140 CONECT 206 133 146 CONECT 207 134 148 CONECT 208 135 149 CONECT 209 136 143 CONECT 210 137 144 CONECT 211 138 145 CONECT 212 139 150 CONECT 213 141 216 CONECT 214 215 216 CONECT 215 187 188 193 214 CONECT 216 189 190 213 214 CONECT 217 37 CONECT 218 39 CONECT 219 41 CONECT 220 43 CONECT 221 45 CONECT 222 47 CONECT 223 49 CONECT 224 51 CONECT 225 53 CONECT 226 55 CONECT 227 57 CONECT 228 59 CONECT 229 61 CONECT 230 63 CONECT 231 93 CONECT 232 96 CONECT 233 97 CONECT 234 98 CONECT 235 99 CONECT 236 100 CONECT 237 101 CONECT 238 102 CONECT 239 103 CONECT 240 104 CONECT 241 105 CONECT 242 106 CONECT 243 107 CONECT 244 108 CONECT 245 109 CONECT 246 110 CONECT 247 111 CONECT 248 112 CONECT 249 113 CONECT 250 114 CONECT 251 115 CONECT 252 116 CONECT 253 117 CONECT 254 118 CONECT 255 119 CONECT 256 120 CONECT 257 121 CONECT 258 122 CONECT 259 123 CONECT 260 124 CONECT 261 125 CONECT 262 126 CONECT 263 127 CONECT 264 128 CONECT 265 129 CONECT 266 130 CONECT 267 131 CONECT 268 132 CONECT 269 133 CONECT 270 134 CONECT 271 135 CONECT 272 136 CONECT 273 137 CONECT 274 138 CONECT 275 139 CONECT 276 140 CONECT 277 141 CONECT 278 142 CONECT 279 143 CONECT 280 144 CONECT 281 145 CONECT 282 146 CONECT 283 147 CONECT 284 148 CONECT 285 149 CONECT 286 150 MASTER 0 0 0 0 0 0 0 0 286 0 592 0 END SMILES for #<Metabolite:0x00007fe273af9a08>[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CCC([H])(C)CCOP(O)(=O)OP(O)(=O)OC1([H])OC([H])(CO)C([H])(OC2([H])OC([H])(CO)C([H])(OC3([H])OC([H])(COC4([H])OC([H])(COC5([H])OC([H])(CO)C([H])(O)C([H])(O)C5([H])OC5([H])OC([H])(CO)C([H])(O)C([H])(O)C5([H])O)C([H])(O)C([H])(OC5([H])OC([H])(CO)C([H])(O)C([H])(O)C5([H])OC5([H])OC([H])(CO)C([H])(O)C([H])(O)C5([H])O)C4([H])O)C([H])(O)C([H])(OC4([H])OC([H])(CO)C([H])(O)C([H])(O)C4([H])OC4([H])OC([H])(CO)C([H])(O)C([H])(O)C4([H])OC4([H])OC([H])(CO)C([H])(O)C([H])(O)C4([H])O)C3([H])O)C([H])(O)C2([H])N=C(C)O)C([H])(O)C1([H])N=C(C)O)=C(\C)CCC=C(C)C INCHI for #<Metabolite:0x00007fe273af9a08>InChI=1S/C150H250N2O62P2/c1-78(2)35-20-36-79(3)37-21-38-80(4)39-22-40-81(5)41-23-42-82(6)43-24-44-83(7)45-25-46-84(8)47-26-48-85(9)49-27-50-86(10)51-28-52-87(11)53-29-54-88(12)55-30-56-89(13)57-31-58-90(14)59-32-60-91(15)61-33-62-92(16)63-34-64-93(17)65-66-193-215(187,188)214-216(189,190)213-141-108(152-95(19)163)119(174)132(104(75-161)202-141)205-140-107(151-94(18)162)118(173)133(103(74-160)201-140)206-146-131(186)135(208-149-139(126(181)115(170)101(72-158)199-149)212-150-138(125(180)114(169)102(73-159)200-150)211-145-129(184)122(177)111(166)98(69-155)196-145)117(172)106(204-146)76-191-142-130(185)134(207-148-137(124(179)113(168)100(71-157)198-148)210-144-128(183)121(176)110(165)97(68-154)195-144)116(171)105(203-142)77-192-147-136(123(178)112(167)99(70-156)197-147)209-143-127(182)120(175)109(164)96(67-153)194-143/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,93,96-150,153-161,164-186H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-77H2,1-19H3,(H,151,162)(H,152,163)(H,187,188)(H,189,190)/b79-37+,80-39+,81-41+,82-43+,83-45+,84-47+,85-49+,86-51+,87-53+,88-55+,89-57+,90-59+,91-61+,92-63+ 3D Structure for #<Metabolite:0x00007fe273af9a08> | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C150H250N2O62P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3135.55 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3133.594636494 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6S)-6-({[({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6S)-6-[({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CCC([H])(C)CCOP(O)(=O)OP(O)(=O)OC1([H])OC([H])(CO)C([H])(OC2([H])OC([H])(CO)C([H])(OC3([H])OC([H])(COC4([H])OC([H])(COC5([H])OC([H])(CO)C([H])(O)C([H])(O)C5([H])OC5([H])OC([H])(CO)C([H])(O)C([H])(O)C5([H])O)C([H])(O)C([H])(OC5([H])OC([H])(CO)C([H])(O)C([H])(O)C5([H])OC5([H])OC([H])(CO)C([H])(O)C([H])(O)C5([H])O)C4([H])O)C([H])(O)C([H])(OC4([H])OC([H])(CO)C([H])(O)C([H])(O)C4([H])OC4([H])OC([H])(CO)C([H])(O)C([H])(O)C4([H])OC4([H])OC([H])(CO)C([H])(O)C([H])(O)C4([H])O)C3([H])O)C([H])(O)C2([H])N=C(C)O)C([H])(O)C1([H])N=C(C)O)=C(\C)CCC=C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C150H250N2O62P2/c1-78(2)35-20-36-79(3)37-21-38-80(4)39-22-40-81(5)41-23-42-82(6)43-24-44-83(7)45-25-46-84(8)47-26-48-85(9)49-27-50-86(10)51-28-52-87(11)53-29-54-88(12)55-30-56-89(13)57-31-58-90(14)59-32-60-91(15)61-33-62-92(16)63-34-64-93(17)65-66-193-215(187,188)214-216(189,190)213-141-108(152-95(19)163)119(174)132(104(75-161)202-141)205-140-107(151-94(18)162)118(173)133(103(74-160)201-140)206-146-131(186)135(208-149-139(126(181)115(170)101(72-158)199-149)212-150-138(125(180)114(169)102(73-159)200-150)211-145-129(184)122(177)111(166)98(69-155)196-145)117(172)106(204-146)76-191-142-130(185)134(207-148-137(124(179)113(168)100(71-157)198-148)210-144-128(183)121(176)110(165)97(68-154)195-144)116(171)105(203-142)77-192-147-136(123(178)112(167)99(70-156)197-147)209-143-127(182)120(175)109(164)96(67-153)194-143/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,93,96-150,153-161,164-186H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-77H2,1-19H3,(H,151,162)(H,152,163)(H,187,188)(H,189,190)/b79-37+,80-39+,81-41+,82-43+,83-45+,84-47+,85-49+,86-51+,87-53+,88-55+,89-57+,90-59+,91-61+,92-63+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JECWIAQBRVYUQC-VHXOSCHESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Polyprenols | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polyprenyl phospho carbohydrates | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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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