Showing metabocard for (Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol (HMDB0012125)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-04-06 16:19:38 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-14 15:44:41 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0012125 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol (Man9GlcNAc2-Dol) is an isoprene-based lipid where an oligosaccharide moiety Man9GlcNAc2 is linked to dolichol lipid via a pyrophosphate linkage. Man9GlcNAc2-Dol is an intermediate in dolichyl-diphosphooligosaccaride biosynthesis pathway and synthesis of N-glycans. The biosynthetic pathway for this lipid-linked precursor begins with the phosphorylation of dolichol, followed by stepwise addition of sugar residues to form the product dolichyl-diphosphooligosaccharide. This pathway is of particular interest in humans, because defects in the glycosyltransferases involved lead to congenital disorders of N-glycosylation of proteins. In this pathway, (Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol is formed from (Mannosyl)8-(N-acetylglucosaminyl)2-diphosphodolichol via reaction with Dolichyl β-D-mannosyl phosphate. In the next step, a glucose residue is added to Man9GlcNAc2-Dol via reaction with Dolichyl β-D-glucosyl phosphate. (Adapted from Human Cyc) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0012125 ((Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol)
Mrv0541 02241203452D
216226 0 0 1 0 999 V2000
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150146 1 0 0 0 0
151149 1 0 0 0 0
153152 2 0 0 0 0
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172171 1 0 0 0 0
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195194 1 0 0 0 0
196195 1 0 0 0 0
197193 1 0 0 0 0
198196 1 0 0 0 0
200199 2 0 0 0 0
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202201 1 0 0 0 0
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199207 1 0 0 0 0
209192 2 0 0 0 0
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211210 1 0 0 0 0
212192 1 0 0 0 0
204211 1 0 0 0 0
213198 2 0 0 0 0
214213 1 0 0 0 0
215214 1 0 0 0 0
216198 1 0 0 0 0
102215 1 0 0 0 0
M END
3D MOL for HMDB0012125 ((Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol)HMDB0012125
RDKit 3D
(Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol
466476 0 0 0 0 0 0 0 0999 V2000
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102360 1 0
102361 1 0
103362 1 6
104363 1 0
106364 1 0
106365 1 0
106366 1 0
108367 1 1
109368 1 0
111369 1 1
112370 1 0
112371 1 0
113372 1 0
114373 1 1
116374 1 1
118375 1 6
119376 1 0
119377 1 0
121378 1 1
123379 1 6
124380 1 0
124381 1 0
126382 1 1
128383 1 6
129384 1 0
129385 1 0
130386 1 0
131387 1 6
132388 1 0
133389 1 6
134390 1 0
135391 1 6
137392 1 6
139393 1 1
140394 1 0
140395 1 0
141396 1 0
142397 1 6
143398 1 0
144399 1 1
145400 1 0
146401 1 1
147402 1 0
148403 1 1
149404 1 0
150405 1 6
152406 1 6
154407 1 1
155408 1 0
155409 1 0
156410 1 0
157411 1 6
158412 1 0
159413 1 6
160414 1 0
161415 1 1
163416 1 1
165417 1 1
166418 1 0
166419 1 0
167420 1 0
168421 1 6
169422 1 0
170423 1 1
171424 1 0
172425 1 6
173426 1 0
174427 1 6
175428 1 0
176429 1 1
177430 1 0
178431 1 6
180432 1 6
182433 1 1
183434 1 0
183435 1 0
184436 1 0
185437 1 6
186438 1 0
187439 1 1
188440 1 0
189441 1 6
191442 1 6
193443 1 1
194444 1 0
194445 1 0
195446 1 0
196447 1 6
197448 1 0
198449 1 1
199450 1 0
200451 1 1
202452 1 1
204453 1 6
205454 1 0
205455 1 0
206456 1 0
207457 1 1
208458 1 0
209459 1 6
210460 1 0
211461 1 6
212462 1 0
213463 1 1
214464 1 0
215465 1 6
216466 1 0
M END
3D SDF for HMDB0012125 ((Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol)
Mrv0541 02241203452D
216226 0 0 1 0 999 V2000
12.5229 -5.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5229 -6.7541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8084 -5.5166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8084 -7.1666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0939 -5.9291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0939 -6.7541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8083 -4.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5228 -4.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3795 -5.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3795 -7.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8083 -7.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2374 -7.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6714 -8.8122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9557 -8.4019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3846 -8.3974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9531 -7.5768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3820 -7.5724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6662 -7.1622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1004 -8.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1030 -9.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0952 -7.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6637 -6.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2425 -8.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2426 -10.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2426 -11.2916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5280 -10.0541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5280 -11.7041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8136 -10.4666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8136 -11.2916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5280 -9.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0991 -10.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0991 -11.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5280 -12.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9571 -11.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3846 -10.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3846 -11.2916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6701 -10.0541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6701 -11.7041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9557 -10.4666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9557 -11.2916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6701 -9.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3846 -8.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2412 -10.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2412 -11.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6701 -12.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2412 -12.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9563 -12.9427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5273 -12.9452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9576 -13.7678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5287 -13.7701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2438 -14.1815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8122 -12.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8108 -11.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8149 -14.1838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2451 -15.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6728 -14.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3875 -12.5265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1027 -12.9377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6737 -12.9403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1042 -13.7627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6753 -13.7653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3905 -14.1765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9585 -12.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9615 -14.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3920 -15.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8194 -14.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8164 -12.5239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9630 -15.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6785 -15.4158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2496 -15.4195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6806 -16.2409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2517 -16.2445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9672 -16.6552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5340 -15.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5319 -14.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5383 -16.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9693 -17.4802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3961 -16.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6765 -17.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3927 -17.4766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6731 -18.7111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1055 -17.8920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3859 -19.1266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1020 -18.7170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9570 -19.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2442 -18.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3824 -19.9516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8148 -19.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8217 -17.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5423 -18.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5382 -17.8915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.2588 -19.1255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.2506 -17.4755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.9712 -18.7095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.9671 -17.8845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.2629 -19.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5504 -20.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6877 -19.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6796 -17.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2466 -16.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.5470 -8.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2480 -7.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2216 -6.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2858 -12.3559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.9227 -13.0967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8257 -11.6711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0996 -13.1526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.0026 -11.7270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6396 -12.4678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.1089 -12.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6316 -12.1608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.2680 -12.9013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.1721 -11.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4448 -12.9566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.3490 -11.5309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.9853 -12.2714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.5426 -11.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9056 -10.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7367 -13.8935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3828 -13.7815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.0811 -13.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7273 -13.5865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.4065 -12.1360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8895 -10.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2531 -10.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0198 -14.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4798 -15.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1967 -14.5783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3637 -14.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8232 -15.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5406 -14.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7960 -11.4088 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.5233 -11.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1855 -10.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0687 -11.0193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0423 -10.1947 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.2178 -10.2210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8670 -10.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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23.7169 -8.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6906 -8.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3915 -7.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3652 -6.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1188 -8.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8198 -7.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64.3150 -5.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63.6301 -5.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62.8893 -5.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62.2045 -5.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64.2592 -4.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61.4638 -5.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67.1664 -4.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66.4814 -5.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65.7407 -4.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65.0558 -5.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67.1105 -4.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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60.7788 -5.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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49.3736 -6.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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51.4841 -5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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55.0762 -6.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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53.6505 -6.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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32.9506 -7.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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167163 1 0 0 0 0
168166 1 0 0 0 0
170169 2 0 0 0 0
171170 1 0 0 0 0
172171 1 0 0 0 0
173169 1 0 0 0 0
163172 1 0 0 0 0
175174 2 0 0 0 0
176175 1 0 0 0 0
177176 1 0 0 0 0
178174 1 0 0 0 0
169177 1 0 0 0 0
179162 2 0 0 0 0
180179 1 0 0 0 0
181180 1 0 0 0 0
182162 1 0 0 0 0
174181 1 0 0 0 0
183168 2 0 0 0 0
184183 1 0 0 0 0
185184 1 0 0 0 0
186168 1 0 0 0 0
187185 1 0 0 0 0
188187 2 0 0 0 0
189188 1 0 0 0 0
190189 1 0 0 0 0
191187 1 0 0 0 0
192190 1 0 0 0 0
194193 2 0 0 0 0
195194 1 0 0 0 0
196195 1 0 0 0 0
197193 1 0 0 0 0
198196 1 0 0 0 0
200199 2 0 0 0 0
201200 1 0 0 0 0
202201 1 0 0 0 0
203199 1 0 0 0 0
193202 1 0 0 0 0
205204 2 0 0 0 0
206205 1 0 0 0 0
207206 1 0 0 0 0
208204 1 0 0 0 0
199207 1 0 0 0 0
209192 2 0 0 0 0
210209 1 0 0 0 0
211210 1 0 0 0 0
212192 1 0 0 0 0
204211 1 0 0 0 0
213198 2 0 0 0 0
214213 1 0 0 0 0
215214 1 0 0 0 0
216198 1 0 0 0 0
102215 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0012125
> <DATABASE_NAME>
hmdb
> <SMILES>
OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
> <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+/t93?,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,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-/m1/s1
> <INCHI_KEY>
JECWIAQBRVYUQC-IJJLAIKNSA-N
> <FORMULA>
C150H250N2O62P2
> <MOLECULAR_WEIGHT>
3135.5137
> <EXACT_MASS>
3133.594635598
> <JCHEM_ACCEPTOR_COUNT>
59
> <JCHEM_AVERAGE_POLARIZABILITY>
338.59625339826675
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
36
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2S,3R,4R,5S,6R)-5-{[(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}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}[({[(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]phosphinic acid
> <ALOGPS_LOGP>
3.54
> <JCHEM_LOGP>
5.122262386333336
> <ALOGPS_LOGS>
-5.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.171781736375694
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953207602145
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9477717037497753
> <JCHEM_POLAR_SURFACE_AREA>
1001.6800000000007
> <JCHEM_REFRACTIVITY>
783.9483000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
86
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.87e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6R)-5-{[(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}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({[(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)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0012125 ((Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol)HMDB0012125
RDKit 3D
(Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol
466476 0 0 0 0 0 0 0 0999 V2000
-9.0815 0.6372 2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1912 0.6557 3.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6271 1.1372 4.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8609 0.1638 3.2735 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0078 0.2004 4.4313 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5966 -1.1337 4.8639 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6495 -1.8991 5.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6927 -3.1895 4.8007 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0272 -3.6635 4.3399 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8952 -2.6028 3.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1458 -3.2096 3.4725 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8501 -4.7626 3.5623 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0536 -5.7365 4.0121 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0816 -6.1421 3.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2625 -7.6450 2.4239 P 0 0 0 0 0 5 0 0 0 0 0 0
-6.9257 -7.6010 1.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2862 -8.6163 3.3937 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7703 -8.4186 2.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2181 -8.3443 0.6157 P 0 0 0 0 0 5 0 0 0 0 0 0
-5.2333 -7.6919 -0.2831 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9422 -9.9542 0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7125 -7.5962 0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6809 -8.4132 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3302 -7.7222 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8269 -8.5462 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9491 -9.8564 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3690 -8.5734 -1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8983 -7.2309 -1.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5671 -7.2944 -3.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2736 -6.5560 -4.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1798 -5.5808 -4.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0171 -6.7051 -5.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7741 -5.5429 -6.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0550 -4.3009 -6.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0268 -3.7439 -7.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7940 -4.4867 -8.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3284 -2.4891 -7.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3344 -1.4784 -8.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6784 -0.2061 -8.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0137 0.9889 -8.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1363 1.1534 -7.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2634 2.2237 -8.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6925 2.8787 -7.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8587 4.0381 -7.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0301 5.2420 -7.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1700 5.5136 -6.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0092 6.3070 -7.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7178 6.8028 -6.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0071 7.5586 -5.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5864 8.6750 -4.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9139 9.0545 -5.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1490 9.4909 -3.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5082 9.5682 -2.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3092 10.4508 -1.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1471 11.5205 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6349 11.7737 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4851 12.5229 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8952 12.5706 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4278 11.5422 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4014 10.6970 0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0621 10.8153 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0262 9.7875 1.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7004 9.7738 3.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4059 9.4415 3.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2314 8.3641 4.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 7.5582 4.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9694 8.0865 5.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2299 6.8638 4.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8174 5.5415 5.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3123 4.7002 6.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8873 5.2293 6.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7078 3.3367 6.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2485 2.9717 7.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4736 1.4819 7.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9241 0.6447 8.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0333 1.1214 9.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1114 -0.8652 8.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2692 -1.4619 8.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2614 -2.8587 7.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8832 -3.8880 8.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7156 -3.5598 9.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9548 -5.2622 7.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3209 -5.5089 6.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9232 -4.7688 5.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4194 -5.3071 4.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 -6.7455 4.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9624 -4.3629 3.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4037 -4.4894 2.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7870 -3.3153 2.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3924 -3.3607 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7817 -4.5907 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7620 -2.0482 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2806 -1.9737 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6422 -0.6695 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3550 -0.5194 -1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8109 -1.7272 -2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7354 0.8387 -2.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1300 1.2064 -3.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4503 0.3715 -4.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0881 0.9002 -5.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4596 2.3376 -5.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3827 0.0036 -6.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4389 -5.5810 5.3528 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0728 -6.4855 6.3242 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3610 -7.6304 6.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9044 -8.6146 7.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1855 -7.8880 6.3304 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2938 -4.2066 5.8909 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9969 -3.9488 6.3184 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6883 -1.0711 5.9405 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8391 -0.0221 5.9474 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2482 1.0380 6.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2455 0.4308 8.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 0.6694 4.6698 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6772 0.0593 3.7937 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4756 0.7036 3.5242 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2646 1.1444 2.2559 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6561 0.3566 1.3424 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4565 0.2047 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4866 1.3166 -0.7046 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2068 1.4163 -1.3261 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5326 0.8936 -2.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3103 1.1896 -3.6163 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5342 0.1552 -4.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4652 -0.3792 -5.3446 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5397 0.2491 -5.8704 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1259 0.6184 -7.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1082 1.1754 -7.9495 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6923 2.4781 -7.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2923 2.5356 -6.3089 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1684 0.1487 -8.2726 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6249 -0.8453 -9.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7220 -0.3734 -6.9863 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7430 0.4444 -6.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6670 -0.6802 -5.9623 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2216 -1.0193 -4.7556 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1226 -2.3751 -4.4903 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4382 -2.6523 -3.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6557 -3.9848 -2.9385 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6431 -4.5321 -1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7038 -3.8377 -0.7619 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 -4.9090 -4.1131 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8609 -6.2150 -3.6162 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2612 -4.5650 -4.6296 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4578 -4.9527 -5.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4477 -3.0717 -4.3845 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4162 -2.6384 -5.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7010 1.5889 -3.0518 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5108 1.8590 -4.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5168 2.9014 -2.2585 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6963 3.2134 -1.5928 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 4.1333 -2.2484 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4918 5.3905 -1.5830 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5146 6.1749 -2.1185 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1428 7.6487 -1.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9464 7.8592 -2.4900 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6607 5.9192 -3.5909 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4822 6.8804 -4.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.0096 -0.6968 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3447 0.6774 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3243 -1.9849 3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1910 -0.8412 3.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1250 -4.0069 2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5558 -4.7128 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4195 -7.5423 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0569 -6.4564 2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5073 -7.7723 1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9827 -8.1329 3.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3597 -5.5755 2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7497 -7.1229 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8479 -5.5015 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2882 -4.1356 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1793 -3.2170 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7314 -2.4000 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3290 0.6550 4.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6513 -1.3203 4.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6904 1.2182 2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1224 2.5946 4.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
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216466 1 0
M END
PDB for HMDB0012125 ((Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 O UNK 0 23.376 -11.068 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 23.376 -12.608 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 22.042 -10.298 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 22.042 -13.378 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 20.709 -11.068 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 20.709 -12.608 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 22.042 -8.758 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 23.376 -7.987 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 19.375 -10.298 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 19.375 -13.378 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 22.042 -14.918 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 24.710 -13.378 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 27.387 -16.449 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 26.051 -15.684 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 28.718 -15.675 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 26.046 -14.143 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 28.713 -14.135 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 27.377 -13.369 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 30.054 -16.441 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 30.059 -17.981 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 30.044 -13.361 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 27.372 -11.829 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 24.719 -16.458 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 24.720 -19.538 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 24.720 -21.078 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 23.386 -18.768 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 23.386 -21.848 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 22.052 -19.538 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 22.052 -21.078 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 23.386 -17.228 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 20.718 -18.768 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 20.718 -21.848 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 23.386 -23.388 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 26.053 -21.848 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 19.385 -19.538 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 19.385 -21.078 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 18.051 -18.768 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 18.051 -21.848 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 16.717 -19.538 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 16.717 -21.078 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 18.051 -17.228 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 19.385 -16.458 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 15.384 -18.768 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 15.384 -21.848 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 18.051 -23.388 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 15.384 -23.392 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 16.718 -24.160 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 14.051 -24.164 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 16.721 -25.700 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 14.054 -25.704 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 15.388 -26.472 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 12.716 -23.396 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 12.713 -21.856 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 12.721 -26.476 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 15.391 -28.012 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 18.056 -26.468 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 28.723 -23.383 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 30.058 -24.150 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 27.391 -24.155 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 30.061 -25.690 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 27.394 -25.695 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 28.729 -26.463 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 26.056 -23.388 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 26.061 -26.468 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 28.732 -28.003 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 31.396 -26.458 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 31.391 -23.378 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 26.064 -28.010 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 27.400 -28.776 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 24.733 -28.783 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 27.404 -30.316 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 24.737 -30.323 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 26.072 -31.090 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 23.397 -28.017 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 23.393 -26.477 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 23.405 -31.096 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 26.076 -32.630 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 28.739 -31.083 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 27.396 -33.387 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 28.733 -32.623 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 27.390 -34.927 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 30.064 -33.398 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 28.720 -35.703 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 30.057 -34.938 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 26.053 -35.692 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 24.723 -34.917 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 28.714 -37.243 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 31.388 -35.714 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 31.401 -32.634 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 32.746 -34.937 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 32.738 -33.397 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 34.083 -35.701 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 34.068 -32.621 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 35.413 -34.924 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 35.405 -33.384 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 34.091 -37.241 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 32.761 -38.017 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 36.750 -35.688 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 36.735 -32.608 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 34.060 -31.081 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 49.554 -14.969 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 50.863 -14.157 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 50.814 -12.618 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 36.000 -23.064 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 35.322 -24.447 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 35.141 -21.786 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 33.786 -24.552 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 33.605 -21.890 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 32.927 -23.273 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 37.537 -22.960 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 42.246 -22.700 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 41.567 -24.082 0.000 0.00 0.00 C+0 HETATM 113 O UNK 0 41.388 -21.421 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 40.030 -24.186 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 39.851 -21.524 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 39.173 -22.907 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 32.746 -20.612 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 33.424 -19.229 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 33.109 -25.935 0.000 0.00 0.00 O+0 HETATM 120 N UNK 0 36.181 -25.725 0.000 0.00 0.00 N+0 HETATM 121 O UNK 0 39.351 -25.568 0.000 0.00 0.00 O+0 HETATM 122 N UNK 0 42.424 -25.361 0.000 0.00 0.00 N+0 HETATM 123 O UNK 0 43.692 -22.654 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 38.994 -20.245 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 39.672 -18.863 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 35.504 -27.108 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 36.362 -28.387 0.000 0.00 0.00 C+0 HETATM 128 O UNK 0 33.967 -27.213 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 41.746 -26.744 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 42.603 -28.023 0.000 0.00 0.00 C+0 HETATM 131 O UNK 0 40.209 -26.847 0.000 0.00 0.00 O+0 HETATM 132 P UNK 0 44.419 -21.296 0.000 0.00 0.00 P+0 HETATM 133 O UNK 0 45.777 -22.023 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 45.146 -19.939 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 43.062 -20.569 0.000 0.00 0.00 O+0 HETATM 136 P UNK 0 43.012 -19.030 0.000 0.00 0.00 P+0 HETATM 137 O UNK 0 41.473 -19.079 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 44.552 -18.981 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 42.963 -17.491 0.000 0.00 0.00 O+0 HETATM 140 C UNK 0 44.272 -16.679 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 44.222 -15.139 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 45.531 -14.327 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 45.482 -12.788 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 46.888 -15.054 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 48.197 -14.242 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 120.055 -9.463 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 118.776 -10.322 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 117.393 -9.644 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 116.115 -10.502 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 119.951 -7.927 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 114.732 -9.824 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 125.377 -9.102 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 124.099 -9.961 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 122.716 -9.283 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 121.437 -10.141 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 125.273 -7.566 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 126.760 -9.780 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 113.454 -10.683 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 112.071 -10.005 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 110.792 -10.863 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 114.628 -8.288 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 109.410 -10.185 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 93.442 -11.269 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 92.164 -12.127 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 90.781 -11.449 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 89.503 -12.307 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 93.338 -9.732 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 88.120 -11.630 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 98.765 -10.907 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 97.486 -11.766 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 96.104 -11.088 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 94.825 -11.946 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 98.661 -9.371 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 104.087 -10.546 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 102.809 -11.405 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 101.426 -10.727 0.000 0.00 0.00 C+0 HETATM 177 C UNK 0 100.148 -11.585 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 103.983 -9.010 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 108.132 -11.044 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 106.749 -10.366 0.000 0.00 0.00 C+0 HETATM 181 C UNK 0 105.470 -11.224 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 109.306 -8.649 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 86.841 -12.488 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 85.459 -11.810 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 84.180 -12.669 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 88.016 -10.093 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 82.797 -11.991 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 81.519 -12.849 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 80.136 -12.171 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 78.858 -13.030 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 82.693 -10.454 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 77.475 -12.352 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 61.508 -13.435 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 60.229 -14.293 0.000 0.00 0.00 C+0 HETATM 195 C UNK 0 58.846 -13.615 0.000 0.00 0.00 C+0 HETATM 196 C UNK 0 57.568 -14.474 0.000 0.00 0.00 C+0 HETATM 197 C UNK 0 61.403 -11.898 0.000 0.00 0.00 C+0 HETATM 198 C UNK 0 56.185 -13.796 0.000 0.00 0.00 C+0 HETATM 199 C UNK 0 66.830 -13.074 0.000 0.00 0.00 C+0 HETATM 200 C UNK 0 65.552 -13.932 0.000 0.00 0.00 C+0 HETATM 201 C UNK 0 64.169 -13.254 0.000 0.00 0.00 C+0 HETATM 202 C UNK 0 62.890 -14.113 0.000 0.00 0.00 C+0 HETATM 203 C UNK 0 66.726 -11.537 0.000 0.00 0.00 C+0 HETATM 204 C UNK 0 72.153 -12.713 0.000 0.00 0.00 C+0 HETATM 205 C UNK 0 70.874 -13.571 0.000 0.00 0.00 C+0 HETATM 206 C UNK 0 69.491 -12.893 0.000 0.00 0.00 C+0 HETATM 207 C UNK 0 68.213 -13.752 0.000 0.00 0.00 C+0 HETATM 208 C UNK 0 72.048 -11.176 0.000 0.00 0.00 C+0 HETATM 209 C UNK 0 76.197 -13.210 0.000 0.00 0.00 C+0 HETATM 210 C UNK 0 74.814 -12.532 0.000 0.00 0.00 C+0 HETATM 211 C UNK 0 73.535 -13.391 0.000 0.00 0.00 C+0 HETATM 212 C UNK 0 77.371 -10.815 0.000 0.00 0.00 C+0 HETATM 213 C UNK 0 54.907 -14.654 0.000 0.00 0.00 C+0 HETATM 214 C UNK 0 53.524 -13.976 0.000 0.00 0.00 C+0 HETATM 215 C UNK 0 52.246 -14.835 0.000 0.00 0.00 C+0 HETATM 216 C UNK 0 56.081 -12.259 0.000 0.00 0.00 C+0 CONECT 1 2 3 CONECT 2 1 4 12 CONECT 3 1 5 7 CONECT 4 2 6 11 CONECT 5 3 6 9 CONECT 6 4 5 10 CONECT 7 3 8 CONECT 8 7 CONECT 9 5 CONECT 10 6 CONECT 11 4 CONECT 12 2 16 CONECT 13 14 15 CONECT 14 13 16 23 CONECT 15 13 17 19 CONECT 16 14 18 12 CONECT 17 15 18 21 CONECT 18 16 17 22 CONECT 19 15 20 CONECT 20 19 CONECT 21 17 CONECT 22 18 CONECT 23 14 30 CONECT 24 25 26 CONECT 25 24 27 34 CONECT 26 24 28 30 CONECT 27 25 29 33 CONECT 28 26 29 31 CONECT 29 27 28 32 CONECT 30 26 23 CONECT 31 28 CONECT 32 29 36 CONECT 33 27 CONECT 34 25 63 CONECT 35 36 37 CONECT 36 35 38 32 CONECT 37 35 39 41 CONECT 38 36 40 45 CONECT 39 37 40 43 CONECT 40 38 39 44 CONECT 41 37 42 CONECT 42 41 CONECT 43 39 CONECT 44 40 CONECT 45 38 47 CONECT 46 47 48 CONECT 47 46 49 45 CONECT 48 46 50 52 CONECT 49 47 51 56 CONECT 50 48 51 54 CONECT 51 49 50 55 CONECT 52 48 53 CONECT 53 52 CONECT 54 50 CONECT 55 51 CONECT 56 49 CONECT 57 58 59 CONECT 58 57 60 67 CONECT 59 57 61 63 CONECT 60 58 62 66 CONECT 61 59 62 64 CONECT 62 60 61 65 CONECT 63 59 34 CONECT 64 61 CONECT 65 62 69 CONECT 66 60 CONECT 67 58 109 CONECT 68 69 70 CONECT 69 68 71 65 CONECT 70 68 72 74 CONECT 71 69 73 78 CONECT 72 70 73 76 CONECT 73 71 72 77 CONECT 74 70 75 CONECT 75 74 CONECT 76 72 CONECT 77 73 CONECT 78 71 80 CONECT 79 80 81 CONECT 80 79 82 78 CONECT 81 79 83 85 CONECT 82 80 84 89 CONECT 83 81 84 87 CONECT 84 82 83 88 CONECT 85 81 86 CONECT 86 85 CONECT 87 83 CONECT 88 84 CONECT 89 82 91 CONECT 90 91 92 CONECT 91 90 93 89 CONECT 92 90 94 96 CONECT 93 91 95 100 CONECT 94 92 95 98 CONECT 95 93 94 99 CONECT 96 92 97 CONECT 97 96 CONECT 98 94 CONECT 99 95 CONECT 100 93 CONECT 101 102 145 CONECT 102 101 103 215 CONECT 103 102 CONECT 104 105 106 110 CONECT 105 104 107 120 CONECT 106 104 108 CONECT 107 105 109 119 CONECT 108 106 109 117 CONECT 109 107 108 67 CONECT 110 104 116 CONECT 111 112 113 123 CONECT 112 111 114 122 CONECT 113 111 115 CONECT 114 112 116 121 CONECT 115 113 116 124 CONECT 116 114 115 110 CONECT 117 108 118 CONECT 118 117 CONECT 119 107 CONECT 120 105 126 CONECT 121 114 CONECT 122 112 129 CONECT 123 111 132 CONECT 124 115 125 CONECT 125 124 CONECT 126 120 127 128 CONECT 127 126 CONECT 128 126 CONECT 129 122 130 131 CONECT 130 129 CONECT 131 129 CONECT 132 133 134 135 123 CONECT 133 132 CONECT 134 132 CONECT 135 132 136 CONECT 136 137 138 139 135 CONECT 137 136 CONECT 138 136 CONECT 139 136 140 CONECT 140 139 141 CONECT 141 140 142 CONECT 142 141 143 144 CONECT 143 142 CONECT 144 142 145 CONECT 145 144 101 CONECT 146 147 150 155 CONECT 147 146 148 CONECT 148 147 149 CONECT 149 148 151 CONECT 150 146 CONECT 151 149 158 161 CONECT 152 153 156 157 CONECT 153 152 154 CONECT 154 153 155 CONECT 155 154 146 CONECT 156 152 CONECT 157 152 CONECT 158 151 159 CONECT 159 158 160 CONECT 160 159 162 CONECT 161 151 CONECT 162 160 179 182 CONECT 163 164 167 172 CONECT 164 163 165 CONECT 165 164 166 CONECT 166 165 168 CONECT 167 163 CONECT 168 166 183 186 CONECT 169 170 173 177 CONECT 170 169 171 CONECT 171 170 172 CONECT 172 171 163 CONECT 173 169 CONECT 174 175 178 181 CONECT 175 174 176 CONECT 176 175 177 CONECT 177 176 169 CONECT 178 174 CONECT 179 162 180 CONECT 180 179 181 CONECT 181 180 174 CONECT 182 162 CONECT 183 168 184 CONECT 184 183 185 CONECT 185 184 187 CONECT 186 168 CONECT 187 185 188 191 CONECT 188 187 189 CONECT 189 188 190 CONECT 190 189 192 CONECT 191 187 CONECT 192 190 209 212 CONECT 193 194 197 202 CONECT 194 193 195 CONECT 195 194 196 CONECT 196 195 198 CONECT 197 193 CONECT 198 196 213 216 CONECT 199 200 203 207 CONECT 200 199 201 CONECT 201 200 202 CONECT 202 201 193 CONECT 203 199 CONECT 204 205 208 211 CONECT 205 204 206 CONECT 206 205 207 CONECT 207 206 199 CONECT 208 204 CONECT 209 192 210 CONECT 210 209 211 CONECT 211 210 204 CONECT 212 192 CONECT 213 198 214 CONECT 214 213 215 CONECT 215 214 102 CONECT 216 198 MASTER 0 0 0 0 0 0 0 0 216 0 452 0 END 3D PDB for HMDB0012125 ((Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol)COMPND HMDB0012125 HETATM 1 C1 UNL 1 -9.082 0.637 2.096 1.00 0.00 C HETATM 2 C2 UNL 1 -8.191 0.656 3.269 1.00 0.00 C HETATM 3 O1 UNL 1 -8.627 1.137 4.341 1.00 0.00 O HETATM 4 N1 UNL 1 -6.861 0.164 3.274 1.00 0.00 N HETATM 5 C3 UNL 1 -6.008 0.200 4.431 1.00 0.00 C HETATM 6 C4 UNL 1 -5.597 -1.134 4.864 1.00 0.00 C HETATM 7 O2 UNL 1 -6.650 -1.899 5.337 1.00 0.00 O HETATM 8 C5 UNL 1 -6.693 -3.190 4.801 1.00 0.00 C HETATM 9 C6 UNL 1 -8.027 -3.663 4.340 1.00 0.00 C HETATM 10 C7 UNL 1 -8.895 -2.603 3.704 1.00 0.00 C HETATM 11 O3 UNL 1 -10.146 -3.210 3.472 1.00 0.00 O HETATM 12 O4 UNL 1 -7.850 -4.763 3.562 1.00 0.00 O HETATM 13 C8 UNL 1 -7.054 -5.737 4.012 1.00 0.00 C HETATM 14 O5 UNL 1 -6.082 -6.142 3.083 1.00 0.00 O HETATM 15 P1 UNL 1 -6.263 -7.645 2.424 1.00 0.00 P HETATM 16 O6 UNL 1 -6.926 -7.601 1.063 1.00 0.00 O HETATM 17 O7 UNL 1 -7.286 -8.616 3.394 1.00 0.00 O HETATM 18 O8 UNL 1 -4.770 -8.419 2.211 1.00 0.00 O HETATM 19 P2 UNL 1 -4.218 -8.344 0.616 1.00 0.00 P HETATM 20 O9 UNL 1 -5.233 -7.692 -0.283 1.00 0.00 O HETATM 21 O10 UNL 1 -3.942 -9.954 0.079 1.00 0.00 O HETATM 22 O11 UNL 1 -2.713 -7.596 0.599 1.00 0.00 O HETATM 23 C9 UNL 1 -1.681 -8.413 0.160 1.00 0.00 C HETATM 24 C10 UNL 1 -0.330 -7.722 0.287 1.00 0.00 C HETATM 25 C11 UNL 1 0.827 -8.546 -0.090 1.00 0.00 C HETATM 26 C12 UNL 1 0.949 -9.856 0.673 1.00 0.00 C HETATM 27 C13 UNL 1 1.369 -8.573 -1.468 1.00 0.00 C HETATM 28 C14 UNL 1 1.898 -7.231 -1.971 1.00 0.00 C HETATM 29 C15 UNL 1 2.567 -7.294 -3.262 1.00 0.00 C HETATM 30 C16 UNL 1 2.274 -6.556 -4.325 1.00 0.00 C HETATM 31 C17 UNL 1 1.180 -5.581 -4.226 1.00 0.00 C HETATM 32 C18 UNL 1 3.017 -6.705 -5.599 1.00 0.00 C HETATM 33 C19 UNL 1 3.774 -5.543 -6.088 1.00 0.00 C HETATM 34 C20 UNL 1 3.055 -4.301 -6.403 1.00 0.00 C HETATM 35 C21 UNL 1 3.027 -3.744 -7.625 1.00 0.00 C HETATM 36 C22 UNL 1 3.794 -4.487 -8.692 1.00 0.00 C HETATM 37 C23 UNL 1 2.328 -2.489 -7.971 1.00 0.00 C HETATM 38 C24 UNL 1 3.334 -1.478 -8.539 1.00 0.00 C HETATM 39 C25 UNL 1 2.678 -0.206 -8.924 1.00 0.00 C HETATM 40 C26 UNL 1 3.014 0.989 -8.503 1.00 0.00 C HETATM 41 C27 UNL 1 4.136 1.153 -7.563 1.00 0.00 C HETATM 42 C28 UNL 1 2.263 2.224 -8.942 1.00 0.00 C HETATM 43 C29 UNL 1 1.692 2.879 -7.700 1.00 0.00 C HETATM 44 C30 UNL 1 0.859 4.038 -7.900 1.00 0.00 C HETATM 45 C31 UNL 1 1.030 5.242 -7.376 1.00 0.00 C HETATM 46 C32 UNL 1 2.170 5.514 -6.499 1.00 0.00 C HETATM 47 C33 UNL 1 0.009 6.307 -7.637 1.00 0.00 C HETATM 48 C34 UNL 1 -0.718 6.803 -6.432 1.00 0.00 C HETATM 49 C35 UNL 1 -0.007 7.559 -5.409 1.00 0.00 C HETATM 50 C36 UNL 1 -0.586 8.675 -4.906 1.00 0.00 C HETATM 51 C37 UNL 1 -1.914 9.054 -5.422 1.00 0.00 C HETATM 52 C38 UNL 1 0.149 9.491 -3.928 1.00 0.00 C HETATM 53 C39 UNL 1 -0.508 9.568 -2.560 1.00 0.00 C HETATM 54 C40 UNL 1 0.309 10.451 -1.656 1.00 0.00 C HETATM 55 C41 UNL 1 -0.147 11.521 -1.050 1.00 0.00 C HETATM 56 C42 UNL 1 -1.635 11.774 -1.355 1.00 0.00 C HETATM 57 C43 UNL 1 0.485 12.523 -0.238 1.00 0.00 C HETATM 58 C44 UNL 1 1.895 12.571 0.099 1.00 0.00 C HETATM 59 C45 UNL 1 2.428 11.542 0.984 1.00 0.00 C HETATM 60 C46 UNL 1 3.401 10.697 0.781 1.00 0.00 C HETATM 61 C47 UNL 1 4.062 10.815 -0.592 1.00 0.00 C HETATM 62 C48 UNL 1 4.026 9.788 1.745 1.00 0.00 C HETATM 63 C49 UNL 1 3.700 9.774 3.155 1.00 0.00 C HETATM 64 C50 UNL 1 2.406 9.442 3.714 1.00 0.00 C HETATM 65 C51 UNL 1 2.231 8.364 4.550 1.00 0.00 C HETATM 66 C52 UNL 1 3.442 7.558 4.836 1.00 0.00 C HETATM 67 C53 UNL 1 0.969 8.086 5.217 1.00 0.00 C HETATM 68 C54 UNL 1 0.230 6.864 4.945 1.00 0.00 C HETATM 69 C55 UNL 1 0.817 5.542 5.194 1.00 0.00 C HETATM 70 C56 UNL 1 0.312 4.700 6.116 1.00 0.00 C HETATM 71 C57 UNL 1 -0.887 5.229 6.875 1.00 0.00 C HETATM 72 C58 UNL 1 0.708 3.337 6.375 1.00 0.00 C HETATM 73 C59 UNL 1 1.248 2.972 7.744 1.00 0.00 C HETATM 74 C60 UNL 1 1.474 1.482 7.751 1.00 0.00 C HETATM 75 C61 UNL 1 0.924 0.645 8.610 1.00 0.00 C HETATM 76 C62 UNL 1 0.033 1.121 9.669 1.00 0.00 C HETATM 77 C63 UNL 1 1.111 -0.865 8.402 1.00 0.00 C HETATM 78 C64 UNL 1 -0.269 -1.462 8.229 1.00 0.00 C HETATM 79 C65 UNL 1 -0.261 -2.859 7.812 1.00 0.00 C HETATM 80 C66 UNL 1 -0.883 -3.888 8.341 1.00 0.00 C HETATM 81 C67 UNL 1 -1.716 -3.560 9.575 1.00 0.00 C HETATM 82 C68 UNL 1 -0.955 -5.262 7.807 1.00 0.00 C HETATM 83 C69 UNL 1 -0.321 -5.509 6.486 1.00 0.00 C HETATM 84 C70 UNL 1 -0.923 -4.769 5.378 1.00 0.00 C HETATM 85 C71 UNL 1 -1.419 -5.307 4.234 1.00 0.00 C HETATM 86 C72 UNL 1 -1.365 -6.746 4.060 1.00 0.00 C HETATM 87 C73 UNL 1 -1.962 -4.363 3.266 1.00 0.00 C HETATM 88 C74 UNL 1 -3.404 -4.489 2.891 1.00 0.00 C HETATM 89 C75 UNL 1 -3.787 -3.315 2.080 1.00 0.00 C HETATM 90 C76 UNL 1 -4.392 -3.361 0.933 1.00 0.00 C HETATM 91 C77 UNL 1 -4.782 -4.591 0.269 1.00 0.00 C HETATM 92 C78 UNL 1 -4.762 -2.048 0.293 1.00 0.00 C HETATM 93 C79 UNL 1 -6.281 -1.974 0.104 1.00 0.00 C HETATM 94 C80 UNL 1 -6.642 -0.669 -0.448 1.00 0.00 C HETATM 95 C81 UNL 1 -7.355 -0.519 -1.554 1.00 0.00 C HETATM 96 C82 UNL 1 -7.811 -1.727 -2.265 1.00 0.00 C HETATM 97 C83 UNL 1 -7.735 0.839 -2.022 1.00 0.00 C HETATM 98 C84 UNL 1 -7.130 1.206 -3.334 1.00 0.00 C HETATM 99 C85 UNL 1 -7.450 0.372 -4.491 1.00 0.00 C HETATM 100 C86 UNL 1 -8.088 0.900 -5.560 1.00 0.00 C HETATM 101 C87 UNL 1 -8.460 2.338 -5.541 1.00 0.00 C HETATM 102 C88 UNL 1 -8.383 0.004 -6.715 1.00 0.00 C HETATM 103 C89 UNL 1 -6.439 -5.581 5.353 1.00 0.00 C HETATM 104 N2 UNL 1 -7.073 -6.486 6.324 1.00 0.00 N HETATM 105 C90 UNL 1 -6.361 -7.630 6.761 1.00 0.00 C HETATM 106 C91 UNL 1 -6.904 -8.615 7.735 1.00 0.00 C HETATM 107 O12 UNL 1 -5.186 -7.888 6.330 1.00 0.00 O HETATM 108 C92 UNL 1 -6.294 -4.207 5.891 1.00 0.00 C HETATM 109 O13 UNL 1 -4.997 -3.949 6.318 1.00 0.00 O HETATM 110 O14 UNL 1 -4.688 -1.071 5.940 1.00 0.00 O HETATM 111 C93 UNL 1 -3.839 -0.022 5.947 1.00 0.00 C HETATM 112 C94 UNL 1 -4.248 1.038 6.984 1.00 0.00 C HETATM 113 O15 UNL 1 -4.246 0.431 8.265 1.00 0.00 O HETATM 114 C95 UNL 1 -3.528 0.669 4.670 1.00 0.00 C HETATM 115 O16 UNL 1 -2.677 0.059 3.794 1.00 0.00 O HETATM 116 C96 UNL 1 -1.476 0.704 3.524 1.00 0.00 C HETATM 117 O17 UNL 1 -1.265 1.144 2.256 1.00 0.00 O HETATM 118 C97 UNL 1 -0.656 0.357 1.342 1.00 0.00 C HETATM 119 C98 UNL 1 -1.457 0.205 0.098 1.00 0.00 C HETATM 120 O18 UNL 1 -1.487 1.317 -0.705 1.00 0.00 O HETATM 121 C99 UNL 1 -0.207 1.416 -1.326 1.00 0.00 C HETATM 122 O19 UNL 1 -0.533 0.894 -2.619 1.00 0.00 O HETATM 123 CA0 UNL 1 0.310 1.190 -3.616 1.00 0.00 C HETATM 124 CA1 UNL 1 0.534 0.155 -4.686 1.00 0.00 C HETATM 125 O20 UNL 1 -0.465 -0.379 -5.345 1.00 0.00 O HETATM 126 CA2 UNL 1 -1.540 0.249 -5.870 1.00 0.00 C HETATM 127 O21 UNL 1 -1.126 0.618 -7.210 1.00 0.00 O HETATM 128 CA3 UNL 1 -2.108 1.175 -7.950 1.00 0.00 C HETATM 129 CA4 UNL 1 -2.692 2.478 -7.530 1.00 0.00 C HETATM 130 O22 UNL 1 -3.292 2.536 -6.309 1.00 0.00 O HETATM 131 CA5 UNL 1 -3.168 0.149 -8.273 1.00 0.00 C HETATM 132 O23 UNL 1 -2.625 -0.845 -9.060 1.00 0.00 O HETATM 133 CA6 UNL 1 -3.722 -0.373 -6.986 1.00 0.00 C HETATM 134 O24 UNL 1 -4.743 0.444 -6.551 1.00 0.00 O HETATM 135 CA7 UNL 1 -2.667 -0.680 -5.962 1.00 0.00 C HETATM 136 O25 UNL 1 -3.222 -1.019 -4.756 1.00 0.00 O HETATM 137 CA8 UNL 1 -3.123 -2.375 -4.490 1.00 0.00 C HETATM 138 O26 UNL 1 -2.438 -2.652 -3.302 1.00 0.00 O HETATM 139 CA9 UNL 1 -2.656 -3.985 -2.939 1.00 0.00 C HETATM 140 CB0 UNL 1 -1.643 -4.532 -1.995 1.00 0.00 C HETATM 141 O27 UNL 1 -1.704 -3.838 -0.762 1.00 0.00 O HETATM 142 CB1 UNL 1 -2.858 -4.909 -4.113 1.00 0.00 C HETATM 143 O28 UNL 1 -2.861 -6.215 -3.616 1.00 0.00 O HETATM 144 CB2 UNL 1 -4.261 -4.565 -4.630 1.00 0.00 C HETATM 145 O29 UNL 1 -4.458 -4.953 -5.926 1.00 0.00 O HETATM 146 CB3 UNL 1 -4.448 -3.072 -4.384 1.00 0.00 C HETATM 147 O30 UNL 1 -5.416 -2.638 -5.248 1.00 0.00 O HETATM 148 CB4 UNL 1 1.701 1.589 -3.052 1.00 0.00 C HETATM 149 O31 UNL 1 2.511 1.859 -4.126 1.00 0.00 O HETATM 150 CB5 UNL 1 1.517 2.901 -2.258 1.00 0.00 C HETATM 151 O32 UNL 1 2.696 3.213 -1.593 1.00 0.00 O HETATM 152 CB6 UNL 1 3.458 4.133 -2.248 1.00 0.00 C HETATM 153 O33 UNL 1 3.492 5.391 -1.583 1.00 0.00 O HETATM 154 CB7 UNL 1 4.515 6.175 -2.118 1.00 0.00 C HETATM 155 CB8 UNL 1 4.143 7.649 -1.870 1.00 0.00 C HETATM 156 O34 UNL 1 2.946 7.859 -2.490 1.00 0.00 O HETATM 157 CB9 UNL 1 4.661 5.919 -3.591 1.00 0.00 C HETATM 158 O35 UNL 1 5.482 6.880 -4.194 1.00 0.00 O HETATM 159 CC0 UNL 1 5.279 4.528 -3.782 1.00 0.00 C HETATM 160 O36 UNL 1 4.677 3.937 -4.858 1.00 0.00 O HETATM 161 CC1 UNL 1 4.887 3.795 -2.469 1.00 0.00 C HETATM 162 O37 UNL 1 5.269 2.492 -2.552 1.00 0.00 O HETATM 163 CC2 UNL 1 6.425 2.350 -1.791 1.00 0.00 C HETATM 164 O38 UNL 1 6.077 1.769 -0.557 1.00 0.00 O HETATM 165 CC3 UNL 1 7.080 2.041 0.387 1.00 0.00 C HETATM 166 CC4 UNL 1 6.662 3.304 1.110 1.00 0.00 C HETATM 167 O39 UNL 1 7.614 3.628 2.097 1.00 0.00 O HETATM 168 CC5 UNL 1 8.431 2.280 -0.232 1.00 0.00 C HETATM 169 O40 UNL 1 9.396 1.920 0.746 1.00 0.00 O HETATM 170 CC6 UNL 1 8.588 1.324 -1.396 1.00 0.00 C HETATM 171 O41 UNL 1 9.864 1.315 -1.922 1.00 0.00 O HETATM 172 CC7 UNL 1 7.533 1.617 -2.452 1.00 0.00 C HETATM 173 O42 UNL 1 8.113 2.423 -3.413 1.00 0.00 O HETATM 174 CC8 UNL 1 0.298 2.787 -1.405 1.00 0.00 C HETATM 175 O43 UNL 1 0.636 3.278 -0.122 1.00 0.00 O HETATM 176 CC9 UNL 1 -0.277 -1.000 1.884 1.00 0.00 C HETATM 177 O44 UNL 1 0.511 -1.592 0.866 1.00 0.00 O HETATM 178 CD0 UNL 1 0.498 -0.851 3.130 1.00 0.00 C HETATM 179 O45 UNL 1 0.813 -2.104 3.670 1.00 0.00 O HETATM 180 CD1 UNL 1 2.170 -2.288 3.905 1.00 0.00 C HETATM 181 O46 UNL 1 2.320 -2.288 5.266 1.00 0.00 O HETATM 182 CD2 UNL 1 3.365 -2.813 5.899 1.00 0.00 C HETATM 183 CD3 UNL 1 4.390 -1.909 6.507 1.00 0.00 C HETATM 184 O47 UNL 1 5.018 -1.054 5.633 1.00 0.00 O HETATM 185 CD4 UNL 1 4.059 -3.963 5.168 1.00 0.00 C HETATM 186 O48 UNL 1 4.434 -4.988 6.065 1.00 0.00 O HETATM 187 CD5 UNL 1 3.031 -4.522 4.257 1.00 0.00 C HETATM 188 O49 UNL 1 3.269 -5.753 3.726 1.00 0.00 O HETATM 189 CD6 UNL 1 2.703 -3.458 3.152 1.00 0.00 C HETATM 190 O50 UNL 1 3.782 -3.102 2.498 1.00 0.00 O HETATM 191 CD7 UNL 1 4.367 -3.585 1.413 1.00 0.00 C HETATM 192 O51 UNL 1 4.038 -2.789 0.241 1.00 0.00 O HETATM 193 CD8 UNL 1 4.022 -1.459 0.588 1.00 0.00 C HETATM 194 CD9 UNL 1 3.861 -0.693 -0.716 1.00 0.00 C HETATM 195 O52 UNL 1 4.932 -0.911 -1.571 1.00 0.00 O HETATM 196 CE0 UNL 1 5.294 -1.000 1.235 1.00 0.00 C HETATM 197 O53 UNL 1 4.948 0.133 1.993 1.00 0.00 O HETATM 198 CE1 UNL 1 5.942 -1.961 2.159 1.00 0.00 C HETATM 199 O54 UNL 1 7.199 -1.581 2.512 1.00 0.00 O HETATM 200 CE2 UNL 1 5.851 -3.399 1.633 1.00 0.00 C HETATM 201 O55 UNL 1 6.668 -3.635 0.582 1.00 0.00 O HETATM 202 CE3 UNL 1 7.689 -4.494 0.959 1.00 0.00 C HETATM 203 O56 UNL 1 7.539 -5.738 0.336 1.00 0.00 O HETATM 204 CE4 UNL 1 8.220 -6.694 1.094 1.00 0.00 C HETATM 205 CE5 UNL 1 7.415 -7.203 2.243 1.00 0.00 C HETATM 206 O57 UNL 1 8.200 -8.145 2.944 1.00 0.00 O HETATM 207 CE6 UNL 1 9.554 -6.171 1.575 1.00 0.00 C HETATM 208 O58 UNL 1 10.495 -7.145 1.802 1.00 0.00 O HETATM 209 CE7 UNL 1 9.994 -5.140 0.527 1.00 0.00 C HETATM 210 O59 UNL 1 11.285 -4.693 0.795 1.00 0.00 O HETATM 211 CE8 UNL 1 9.067 -3.937 0.778 1.00 0.00 C HETATM 212 O60 UNL 1 9.582 -3.379 1.973 1.00 0.00 O HETATM 213 CE9 UNL 1 -0.314 -0.039 4.125 1.00 0.00 C HETATM 214 O61 UNL 1 -0.823 -0.976 5.013 1.00 0.00 O HETATM 215 CF0 UNL 1 -4.845 1.106 4.064 1.00 0.00 C HETATM 216 O62 UNL 1 -5.166 2.369 4.582 1.00 0.00 O HETATM 217 H1 UNL 1 -8.568 0.765 1.137 1.00 0.00 H HETATM 218 H2 UNL 1 -9.783 1.517 2.210 1.00 0.00 H HETATM 219 H3 UNL 1 -9.689 -0.302 2.014 1.00 0.00 H HETATM 220 H4 UNL 1 -6.474 -0.233 2.404 1.00 0.00 H HETATM 221 H5 UNL 1 -6.650 0.660 5.247 1.00 0.00 H HETATM 222 H6 UNL 1 -5.095 -1.725 4.082 1.00 0.00 H HETATM 223 H7 UNL 1 -5.875 -3.253 4.070 1.00 0.00 H HETATM 224 H8 UNL 1 -8.589 -3.983 5.276 1.00 0.00 H HETATM 225 H9 UNL 1 -9.106 -1.798 4.452 1.00 0.00 H HETATM 226 H10 UNL 1 -8.465 -2.199 2.779 1.00 0.00 H HETATM 227 H11 UNL 1 -10.082 -4.077 3.026 1.00 0.00 H HETATM 228 H12 UNL 1 -7.741 -6.661 4.117 1.00 0.00 H HETATM 229 H13 UNL 1 -8.237 -8.438 3.133 1.00 0.00 H HETATM 230 H14 UNL 1 -4.616 -10.196 -0.612 1.00 0.00 H HETATM 231 H15 UNL 1 -1.718 -9.369 0.678 1.00 0.00 H HETATM 232 H16 UNL 1 -1.882 -8.603 -0.921 1.00 0.00 H HETATM 233 H17 UNL 1 -0.198 -7.361 1.348 1.00 0.00 H HETATM 234 H18 UNL 1 -0.352 -6.821 -0.382 1.00 0.00 H HETATM 235 H19 UNL 1 1.723 -7.949 0.470 1.00 0.00 H HETATM 236 H20 UNL 1 0.186 -10.588 0.349 1.00 0.00 H HETATM 237 H21 UNL 1 1.952 -10.266 0.442 1.00 0.00 H HETATM 238 H22 UNL 1 0.914 -9.619 1.743 1.00 0.00 H HETATM 239 H23 UNL 1 0.527 -8.911 -2.149 1.00 0.00 H HETATM 240 H24 UNL 1 2.134 -9.361 -1.557 1.00 0.00 H HETATM 241 H25 UNL 1 1.139 -6.446 -1.885 1.00 0.00 H HETATM 242 H26 UNL 1 2.692 -6.959 -1.210 1.00 0.00 H HETATM 243 H27 UNL 1 3.404 -8.019 -3.410 1.00 0.00 H HETATM 244 H28 UNL 1 1.429 -4.685 -3.633 1.00 0.00 H HETATM 245 H29 UNL 1 0.764 -5.322 -5.243 1.00 0.00 H HETATM 246 H30 UNL 1 0.326 -6.086 -3.714 1.00 0.00 H HETATM 247 H31 UNL 1 2.250 -6.963 -6.388 1.00 0.00 H HETATM 248 H32 UNL 1 3.673 -7.627 -5.564 1.00 0.00 H HETATM 249 H33 UNL 1 4.336 -5.840 -7.008 1.00 0.00 H HETATM 250 H34 UNL 1 4.564 -5.281 -5.301 1.00 0.00 H HETATM 251 H35 UNL 1 2.517 -3.780 -5.624 1.00 0.00 H HETATM 252 H36 UNL 1 3.620 -4.019 -9.691 1.00 0.00 H HETATM 253 H37 UNL 1 4.847 -4.488 -8.406 1.00 0.00 H HETATM 254 H38 UNL 1 3.430 -5.526 -8.777 1.00 0.00 H HETATM 255 H39 UNL 1 1.501 -2.650 -8.730 1.00 0.00 H HETATM 256 H40 UNL 1 1.839 -2.011 -7.110 1.00 0.00 H HETATM 257 H41 UNL 1 4.137 -1.363 -7.801 1.00 0.00 H HETATM 258 H42 UNL 1 3.700 -1.950 -9.495 1.00 0.00 H HETATM 259 H43 UNL 1 1.831 -0.252 -9.632 1.00 0.00 H HETATM 260 H44 UNL 1 4.514 2.180 -7.646 1.00 0.00 H HETATM 261 H45 UNL 1 3.871 0.886 -6.519 1.00 0.00 H HETATM 262 H46 UNL 1 5.002 0.496 -7.818 1.00 0.00 H HETATM 263 H47 UNL 1 3.028 2.915 -9.351 1.00 0.00 H HETATM 264 H48 UNL 1 1.502 2.011 -9.690 1.00 0.00 H HETATM 265 H49 UNL 1 1.154 2.047 -7.156 1.00 0.00 H HETATM 266 H50 UNL 1 2.541 3.113 -7.013 1.00 0.00 H HETATM 267 H51 UNL 1 -0.015 3.949 -8.569 1.00 0.00 H HETATM 268 H52 UNL 1 2.458 6.594 -6.524 1.00 0.00 H HETATM 269 H53 UNL 1 1.961 5.197 -5.464 1.00 0.00 H HETATM 270 H54 UNL 1 3.075 4.926 -6.811 1.00 0.00 H HETATM 271 H55 UNL 1 0.595 7.162 -8.055 1.00 0.00 H HETATM 272 H56 UNL 1 -0.755 5.984 -8.371 1.00 0.00 H HETATM 273 H57 UNL 1 -1.193 5.858 -5.981 1.00 0.00 H HETATM 274 H58 UNL 1 -1.640 7.381 -6.742 1.00 0.00 H HETATM 275 H59 UNL 1 0.951 7.275 -5.016 1.00 0.00 H HETATM 276 H60 UNL 1 -2.283 9.931 -4.809 1.00 0.00 H HETATM 277 H61 UNL 1 -2.704 8.284 -5.270 1.00 0.00 H HETATM 278 H62 UNL 1 -1.877 9.374 -6.497 1.00 0.00 H HETATM 279 H63 UNL 1 1.184 9.222 -3.808 1.00 0.00 H HETATM 280 H64 UNL 1 0.168 10.563 -4.308 1.00 0.00 H HETATM 281 H65 UNL 1 -1.477 10.067 -2.705 1.00 0.00 H HETATM 282 H66 UNL 1 -0.569 8.584 -2.067 1.00 0.00 H HETATM 283 H67 UNL 1 1.309 10.168 -1.501 1.00 0.00 H HETATM 284 H68 UNL 1 -1.991 12.641 -0.768 1.00 0.00 H HETATM 285 H69 UNL 1 -2.243 10.916 -1.036 1.00 0.00 H HETATM 286 H70 UNL 1 -1.715 12.058 -2.415 1.00 0.00 H HETATM 287 H71 UNL 1 -0.104 12.513 0.766 1.00 0.00 H HETATM 288 H72 UNL 1 0.166 13.590 -0.587 1.00 0.00 H HETATM 289 H73 UNL 1 2.568 12.741 -0.796 1.00 0.00 H HETATM 290 H74 UNL 1 2.058 13.562 0.667 1.00 0.00 H HETATM 291 H75 UNL 1 1.937 11.483 1.974 1.00 0.00 H HETATM 292 H76 UNL 1 4.383 11.877 -0.705 1.00 0.00 H HETATM 293 H77 UNL 1 5.023 10.227 -0.525 1.00 0.00 H HETATM 294 H78 UNL 1 3.502 10.388 -1.393 1.00 0.00 H HETATM 295 H79 UNL 1 5.167 9.965 1.637 1.00 0.00 H HETATM 296 H80 UNL 1 3.981 8.708 1.353 1.00 0.00 H HETATM 297 H81 UNL 1 4.041 10.806 3.594 1.00 0.00 H HETATM 298 H82 UNL 1 4.458 9.103 3.688 1.00 0.00 H HETATM 299 H83 UNL 1 1.456 9.968 3.568 1.00 0.00 H HETATM 300 H84 UNL 1 3.897 7.180 3.920 1.00 0.00 H HETATM 301 H85 UNL 1 4.137 8.211 5.443 1.00 0.00 H HETATM 302 H86 UNL 1 3.199 6.718 5.550 1.00 0.00 H HETATM 303 H87 UNL 1 0.236 8.955 5.071 1.00 0.00 H HETATM 304 H88 UNL 1 1.110 8.139 6.355 1.00 0.00 H HETATM 305 H89 UNL 1 -0.005 6.870 3.816 1.00 0.00 H HETATM 306 H90 UNL 1 -0.831 6.905 5.362 1.00 0.00 H HETATM 307 H91 UNL 1 1.676 5.158 4.655 1.00 0.00 H HETATM 308 H92 UNL 1 -1.097 4.600 7.759 1.00 0.00 H HETATM 309 H93 UNL 1 -0.666 6.238 7.274 1.00 0.00 H HETATM 310 H94 UNL 1 -1.772 5.321 6.217 1.00 0.00 H HETATM 311 H95 UNL 1 1.433 2.963 5.607 1.00 0.00 H HETATM 312 H96 UNL 1 -0.171 2.619 6.235 1.00 0.00 H HETATM 313 H97 UNL 1 0.616 3.305 8.576 1.00 0.00 H HETATM 314 H98 UNL 1 2.244 3.435 7.866 1.00 0.00 H HETATM 315 H99 UNL 1 2.155 1.133 6.974 1.00 0.00 H HETATM 316 HA0 UNL 1 -0.989 1.351 9.307 1.00 0.00 H HETATM 317 HA1 UNL 1 0.528 2.012 10.144 1.00 0.00 H HETATM 318 HA2 UNL 1 -0.101 0.400 10.502 1.00 0.00 H HETATM 319 HA3 UNL 1 1.766 -0.972 7.549 1.00 0.00 H HETATM 320 HA4 UNL 1 1.634 -1.209 9.312 1.00 0.00 H HETATM 321 HA5 UNL 1 -0.686 -1.469 9.303 1.00 0.00 H HETATM 322 HA6 UNL 1 -0.904 -0.790 7.640 1.00 0.00 H HETATM 323 HA7 UNL 1 0.404 -3.139 6.954 1.00 0.00 H HETATM 324 HA8 UNL 1 -2.268 -4.440 9.922 1.00 0.00 H HETATM 325 HA9 UNL 1 -0.962 -3.296 10.350 1.00 0.00 H HETATM 326 HB0 UNL 1 -2.305 -2.679 9.350 1.00 0.00 H HETATM 327 HB1 UNL 1 -2.017 -5.636 7.822 1.00 0.00 H HETATM 328 HB2 UNL 1 -0.443 -5.919 8.564 1.00 0.00 H HETATM 329 HB3 UNL 1 -0.444 -6.610 6.216 1.00 0.00 H HETATM 330 HB4 UNL 1 0.807 -5.417 6.552 1.00 0.00 H HETATM 331 HB5 UNL 1 -1.014 -3.674 5.457 1.00 0.00 H HETATM 332 HB6 UNL 1 -0.315 -7.157 4.159 1.00 0.00 H HETATM 333 HB7 UNL 1 -1.797 -7.129 3.125 1.00 0.00 H HETATM 334 HB8 UNL 1 -1.926 -7.229 4.900 1.00 0.00 H HETATM 335 HB9 UNL 1 -1.387 -4.560 2.295 1.00 0.00 H HETATM 336 HC0 UNL 1 -1.777 -3.312 3.524 1.00 0.00 H HETATM 337 HC1 UNL 1 -3.484 -5.442 2.287 1.00 0.00 H HETATM 338 HC2 UNL 1 -3.977 -4.607 3.828 1.00 0.00 H HETATM 339 HC3 UNL 1 -3.498 -2.307 2.514 1.00 0.00 H HETATM 340 HC4 UNL 1 -5.622 -5.096 0.793 1.00 0.00 H HETATM 341 HC5 UNL 1 -3.933 -5.239 0.063 1.00 0.00 H HETATM 342 HC6 UNL 1 -5.203 -4.337 -0.755 1.00 0.00 H HETATM 343 HC7 UNL 1 -4.459 -1.214 0.937 1.00 0.00 H HETATM 344 HC8 UNL 1 -4.256 -1.997 -0.671 1.00 0.00 H HETATM 345 HC9 UNL 1 -6.512 -2.792 -0.619 1.00 0.00 H HETATM 346 HD0 UNL 1 -6.767 -2.135 1.075 1.00 0.00 H HETATM 347 HD1 UNL 1 -6.303 0.238 0.073 1.00 0.00 H HETATM 348 HD2 UNL 1 -8.278 -2.468 -1.536 1.00 0.00 H HETATM 349 HD3 UNL 1 -8.646 -1.513 -2.966 1.00 0.00 H HETATM 350 HD4 UNL 1 -6.995 -2.189 -2.796 1.00 0.00 H HETATM 351 HD5 UNL 1 -7.511 1.604 -1.230 1.00 0.00 H HETATM 352 HD6 UNL 1 -8.859 0.818 -2.162 1.00 0.00 H HETATM 353 HD7 UNL 1 -7.368 2.279 -3.604 1.00 0.00 H HETATM 354 HD8 UNL 1 -5.988 1.177 -3.253 1.00 0.00 H HETATM 355 HD9 UNL 1 -7.181 -0.672 -4.552 1.00 0.00 H HETATM 356 HE0 UNL 1 -7.537 2.972 -5.510 1.00 0.00 H HETATM 357 HE1 UNL 1 -9.060 2.571 -6.456 1.00 0.00 H HETATM 358 HE2 UNL 1 -9.072 2.620 -4.682 1.00 0.00 H HETATM 359 HE3 UNL 1 -9.224 -0.683 -6.499 1.00 0.00 H HETATM 360 HE4 UNL 1 -8.598 0.579 -7.635 1.00 0.00 H HETATM 361 HE5 UNL 1 -7.472 -0.639 -6.870 1.00 0.00 H HETATM 362 HE6 UNL 1 -5.368 -5.969 5.236 1.00 0.00 H HETATM 363 HE7 UNL 1 -8.028 -6.328 6.706 1.00 0.00 H HETATM 364 HE8 UNL 1 -7.852 -8.230 8.108 1.00 0.00 H HETATM 365 HE9 UNL 1 -6.139 -8.664 8.558 1.00 0.00 H HETATM 366 HF0 UNL 1 -7.008 -9.619 7.245 1.00 0.00 H HETATM 367 HF1 UNL 1 -7.008 -4.075 6.766 1.00 0.00 H HETATM 368 HF2 UNL 1 -4.999 -3.936 7.304 1.00 0.00 H HETATM 369 HF3 UNL 1 -2.873 -0.412 6.403 1.00 0.00 H HETATM 370 HF4 UNL 1 -5.211 1.481 6.825 1.00 0.00 H HETATM 371 HF5 UNL 1 -3.462 1.823 7.023 1.00 0.00 H HETATM 372 HF6 UNL 1 -4.207 -0.563 8.182 1.00 0.00 H HETATM 373 HF7 UNL 1 -3.006 1.636 4.978 1.00 0.00 H HETATM 374 HF8 UNL 1 -1.548 1.659 4.156 1.00 0.00 H HETATM 375 HF9 UNL 1 0.349 0.876 1.112 1.00 0.00 H HETATM 376 HG0 UNL 1 -2.494 -0.173 0.315 1.00 0.00 H HETATM 377 HG1 UNL 1 -1.003 -0.677 -0.472 1.00 0.00 H HETATM 378 HG2 UNL 1 0.487 0.719 -0.860 1.00 0.00 H HETATM 379 HG3 UNL 1 -0.043 2.117 -4.135 1.00 0.00 H HETATM 380 HG4 UNL 1 1.336 0.631 -5.360 1.00 0.00 H HETATM 381 HG5 UNL 1 1.176 -0.693 -4.231 1.00 0.00 H HETATM 382 HG6 UNL 1 -1.662 1.239 -5.428 1.00 0.00 H HETATM 383 HG7 UNL 1 -1.632 1.391 -8.964 1.00 0.00 H HETATM 384 HG8 UNL 1 -3.506 2.721 -8.299 1.00 0.00 H HETATM 385 HG9 UNL 1 -2.012 3.342 -7.607 1.00 0.00 H HETATM 386 HH0 UNL 1 -3.004 3.304 -5.762 1.00 0.00 H HETATM 387 HH1 UNL 1 -3.991 0.698 -8.779 1.00 0.00 H HETATM 388 HH2 UNL 1 -1.648 -0.753 -9.121 1.00 0.00 H HETATM 389 HH3 UNL 1 -4.239 -1.346 -7.276 1.00 0.00 H HETATM 390 HH4 UNL 1 -5.373 0.550 -7.304 1.00 0.00 H HETATM 391 HH5 UNL 1 -2.251 -1.702 -6.354 1.00 0.00 H HETATM 392 HH6 UNL 1 -2.566 -2.913 -5.301 1.00 0.00 H HETATM 393 HH7 UNL 1 -3.643 -4.049 -2.358 1.00 0.00 H HETATM 394 HH8 UNL 1 -0.603 -4.400 -2.353 1.00 0.00 H HETATM 395 HH9 UNL 1 -1.839 -5.589 -1.756 1.00 0.00 H HETATM 396 HI0 UNL 1 -1.254 -4.421 -0.075 1.00 0.00 H HETATM 397 HI1 UNL 1 -2.083 -4.800 -4.875 1.00 0.00 H HETATM 398 HI2 UNL 1 -2.603 -6.867 -4.336 1.00 0.00 H HETATM 399 HI3 UNL 1 -4.954 -5.110 -3.931 1.00 0.00 H HETATM 400 HI4 UNL 1 -5.218 -5.599 -5.944 1.00 0.00 H HETATM 401 HI5 UNL 1 -4.869 -2.941 -3.354 1.00 0.00 H HETATM 402 HI6 UNL 1 -6.018 -3.410 -5.466 1.00 0.00 H HETATM 403 HI7 UNL 1 2.002 0.794 -2.383 1.00 0.00 H HETATM 404 HI8 UNL 1 2.066 2.427 -4.795 1.00 0.00 H HETATM 405 HI9 UNL 1 1.377 3.637 -3.072 1.00 0.00 H HETATM 406 HJ0 UNL 1 2.931 4.313 -3.247 1.00 0.00 H HETATM 407 HJ1 UNL 1 5.490 6.078 -1.625 1.00 0.00 H HETATM 408 HJ2 UNL 1 4.988 8.236 -2.258 1.00 0.00 H HETATM 409 HJ3 UNL 1 4.088 7.837 -0.787 1.00 0.00 H HETATM 410 HJ4 UNL 1 2.287 7.205 -2.208 1.00 0.00 H HETATM 411 HJ5 UNL 1 3.670 6.012 -4.041 1.00 0.00 H HETATM 412 HJ6 UNL 1 5.676 6.565 -5.091 1.00 0.00 H HETATM 413 HJ7 UNL 1 6.357 4.659 -3.841 1.00 0.00 H HETATM 414 HJ8 UNL 1 5.044 3.023 -4.980 1.00 0.00 H HETATM 415 HJ9 UNL 1 5.545 4.256 -1.671 1.00 0.00 H HETATM 416 HK0 UNL 1 6.820 3.373 -1.466 1.00 0.00 H HETATM 417 HK1 UNL 1 7.224 1.199 1.104 1.00 0.00 H HETATM 418 HK2 UNL 1 6.699 4.140 0.387 1.00 0.00 H HETATM 419 HK3 UNL 1 5.648 3.221 1.547 1.00 0.00 H HETATM 420 HK4 UNL 1 7.919 4.580 2.017 1.00 0.00 H HETATM 421 HK5 UNL 1 8.609 3.314 -0.558 1.00 0.00 H HETATM 422 HK6 UNL 1 10.139 1.410 0.359 1.00 0.00 H HETATM 423 HK7 UNL 1 8.375 0.289 -1.019 1.00 0.00 H HETATM 424 HK8 UNL 1 10.178 0.382 -2.131 1.00 0.00 H HETATM 425 HK9 UNL 1 7.167 0.645 -2.852 1.00 0.00 H HETATM 426 HL0 UNL 1 8.733 3.040 -2.991 1.00 0.00 H HETATM 427 HL1 UNL 1 -0.456 3.520 -1.778 1.00 0.00 H HETATM 428 HL2 UNL 1 1.618 3.104 0.038 1.00 0.00 H HETATM 429 HL3 UNL 1 -1.171 -1.631 2.019 1.00 0.00 H HETATM 430 HL4 UNL 1 0.043 -2.241 0.328 1.00 0.00 H HETATM 431 HL5 UNL 1 1.435 -0.301 2.974 1.00 0.00 H HETATM 432 HL6 UNL 1 2.623 -1.307 3.489 1.00 0.00 H HETATM 433 HL7 UNL 1 2.924 -3.357 6.818 1.00 0.00 H HETATM 434 HL8 UNL 1 5.216 -2.611 6.862 1.00 0.00 H HETATM 435 HL9 UNL 1 4.072 -1.424 7.455 1.00 0.00 H HETATM 436 HM0 UNL 1 5.245 -0.235 6.170 1.00 0.00 H HETATM 437 HM1 UNL 1 4.985 -3.614 4.728 1.00 0.00 H HETATM 438 HM2 UNL 1 4.173 -5.872 5.693 1.00 0.00 H HETATM 439 HM3 UNL 1 2.075 -4.554 4.811 1.00 0.00 H HETATM 440 HM4 UNL 1 4.051 -5.723 3.116 1.00 0.00 H HETATM 441 HM5 UNL 1 2.020 -4.073 2.537 1.00 0.00 H HETATM 442 HM6 UNL 1 4.132 -4.569 1.018 1.00 0.00 H HETATM 443 HM7 UNL 1 3.166 -1.242 1.205 1.00 0.00 H HETATM 444 HM8 UNL 1 2.952 -1.043 -1.263 1.00 0.00 H HETATM 445 HM9 UNL 1 3.737 0.378 -0.567 1.00 0.00 H HETATM 446 HN0 UNL 1 4.787 -1.567 -2.275 1.00 0.00 H HETATM 447 HN1 UNL 1 6.010 -0.697 0.473 1.00 0.00 H HETATM 448 HN2 UNL 1 4.345 0.677 1.420 1.00 0.00 H HETATM 449 HN3 UNL 1 5.324 -1.985 3.098 1.00 0.00 H HETATM 450 HN4 UNL 1 7.191 -0.841 3.169 1.00 0.00 H HETATM 451 HN5 UNL 1 6.125 -4.007 2.549 1.00 0.00 H HETATM 452 HN6 UNL 1 7.556 -4.713 2.044 1.00 0.00 H HETATM 453 HN7 UNL 1 8.420 -7.542 0.414 1.00 0.00 H HETATM 454 HN8 UNL 1 7.057 -6.456 2.952 1.00 0.00 H HETATM 455 HN9 UNL 1 6.507 -7.772 1.916 1.00 0.00 H HETATM 456 HO0 UNL 1 7.983 -8.133 3.915 1.00 0.00 H HETATM 457 HO1 UNL 1 9.360 -5.576 2.509 1.00 0.00 H HETATM 458 HO2 UNL 1 10.750 -7.123 2.743 1.00 0.00 H HETATM 459 HO3 UNL 1 9.848 -5.501 -0.497 1.00 0.00 H HETATM 460 HO4 UNL 1 11.288 -4.136 1.605 1.00 0.00 H HETATM 461 HO5 UNL 1 9.179 -3.217 -0.047 1.00 0.00 H HETATM 462 HO6 UNL 1 9.731 -2.400 1.897 1.00 0.00 H HETATM 463 HO7 UNL 1 0.329 0.655 4.661 1.00 0.00 H HETATM 464 HO8 UNL 1 -1.651 -1.320 4.622 1.00 0.00 H HETATM 465 HO9 UNL 1 -4.690 1.218 2.983 1.00 0.00 H HETATM 466 HP0 UNL 1 -6.122 2.595 4.438 1.00 0.00 H CONECT 1 2 217 218 219 CONECT 2 3 3 4 CONECT 4 5 220 CONECT 5 6 215 221 CONECT 6 7 110 222 CONECT 7 8 CONECT 8 9 108 223 CONECT 9 10 12 224 CONECT 10 11 225 226 CONECT 11 227 CONECT 12 13 CONECT 13 14 103 228 CONECT 14 15 CONECT 15 16 16 17 18 CONECT 17 229 CONECT 18 19 CONECT 19 20 20 21 22 CONECT 21 230 CONECT 22 23 CONECT 23 24 231 232 CONECT 24 25 233 234 CONECT 25 26 27 235 CONECT 26 236 237 238 CONECT 27 28 239 240 CONECT 28 29 241 242 CONECT 29 30 30 243 CONECT 30 31 32 CONECT 31 244 245 246 CONECT 32 33 247 248 CONECT 33 34 249 250 CONECT 34 35 35 251 CONECT 35 36 37 CONECT 36 252 253 254 CONECT 37 38 255 256 CONECT 38 39 257 258 CONECT 39 40 40 259 CONECT 40 41 42 CONECT 41 260 261 262 CONECT 42 43 263 264 CONECT 43 44 265 266 CONECT 44 45 45 267 CONECT 45 46 47 CONECT 46 268 269 270 CONECT 47 48 271 272 CONECT 48 49 273 274 CONECT 49 50 50 275 CONECT 50 51 52 CONECT 51 276 277 278 CONECT 52 53 279 280 CONECT 53 54 281 282 CONECT 54 55 55 283 CONECT 55 56 57 CONECT 56 284 285 286 CONECT 57 58 287 288 CONECT 58 59 289 290 CONECT 59 60 60 291 CONECT 60 61 62 CONECT 61 292 293 294 CONECT 62 63 295 296 CONECT 63 64 297 298 CONECT 64 65 65 299 CONECT 65 66 67 CONECT 66 300 301 302 CONECT 67 68 303 304 CONECT 68 69 305 306 CONECT 69 70 70 307 CONECT 70 71 72 CONECT 71 308 309 310 CONECT 72 73 311 312 CONECT 73 74 313 314 CONECT 74 75 75 315 CONECT 75 76 77 CONECT 76 316 317 318 CONECT 77 78 319 320 CONECT 78 79 321 322 CONECT 79 80 80 323 CONECT 80 81 82 CONECT 81 324 325 326 CONECT 82 83 327 328 CONECT 83 84 329 330 CONECT 84 85 85 331 CONECT 85 86 87 CONECT 86 332 333 334 CONECT 87 88 335 336 CONECT 88 89 337 338 CONECT 89 90 90 339 CONECT 90 91 92 CONECT 91 340 341 342 CONECT 92 93 343 344 CONECT 93 94 345 346 CONECT 94 95 95 347 CONECT 95 96 97 CONECT 96 348 349 350 CONECT 97 98 351 352 CONECT 98 99 353 354 CONECT 99 100 100 355 CONECT 100 101 102 CONECT 101 356 357 358 CONECT 102 359 360 361 CONECT 103 104 108 362 CONECT 104 105 363 CONECT 105 106 107 107 CONECT 106 364 365 366 CONECT 108 109 367 CONECT 109 368 CONECT 110 111 CONECT 111 112 114 369 CONECT 112 113 370 371 CONECT 113 372 CONECT 114 115 215 373 CONECT 115 116 CONECT 116 117 213 374 CONECT 117 118 CONECT 118 119 176 375 CONECT 119 120 376 377 CONECT 120 121 CONECT 121 122 174 378 CONECT 122 123 CONECT 123 124 148 379 CONECT 124 125 380 381 CONECT 125 126 CONECT 126 127 135 382 CONECT 127 128 CONECT 128 129 131 383 CONECT 129 130 384 385 CONECT 130 386 CONECT 131 132 133 387 CONECT 132 388 CONECT 133 134 135 389 CONECT 134 390 CONECT 135 136 391 CONECT 136 137 CONECT 137 138 146 392 CONECT 138 139 CONECT 139 140 142 393 CONECT 140 141 394 395 CONECT 141 396 CONECT 142 143 144 397 CONECT 143 398 CONECT 144 145 146 399 CONECT 145 400 CONECT 146 147 401 CONECT 147 402 CONECT 148 149 150 403 CONECT 149 404 CONECT 150 151 174 405 CONECT 151 152 CONECT 152 153 161 406 CONECT 153 154 CONECT 154 155 157 407 CONECT 155 156 408 409 CONECT 156 410 CONECT 157 158 159 411 CONECT 158 412 CONECT 159 160 161 413 CONECT 160 414 CONECT 161 162 415 CONECT 162 163 CONECT 163 164 172 416 CONECT 164 165 CONECT 165 166 168 417 CONECT 166 167 418 419 CONECT 167 420 CONECT 168 169 170 421 CONECT 169 422 CONECT 170 171 172 423 CONECT 171 424 CONECT 172 173 425 CONECT 173 426 CONECT 174 175 427 CONECT 175 428 CONECT 176 177 178 429 CONECT 177 430 CONECT 178 179 213 431 CONECT 179 180 CONECT 180 181 189 432 CONECT 181 182 CONECT 182 183 185 433 CONECT 183 184 434 435 CONECT 184 436 CONECT 185 186 187 437 CONECT 186 438 CONECT 187 188 189 439 CONECT 188 440 CONECT 189 190 441 CONECT 190 191 CONECT 191 192 200 442 CONECT 192 193 CONECT 193 194 196 443 CONECT 194 195 444 445 CONECT 195 446 CONECT 196 197 198 447 CONECT 197 448 CONECT 198 199 200 449 CONECT 199 450 CONECT 200 201 451 CONECT 201 202 CONECT 202 203 211 452 CONECT 203 204 CONECT 204 205 207 453 CONECT 205 206 454 455 CONECT 206 456 CONECT 207 208 209 457 CONECT 208 458 CONECT 209 210 211 459 CONECT 210 460 CONECT 211 212 461 CONECT 212 462 CONECT 213 214 463 CONECT 214 464 CONECT 215 216 465 CONECT 216 466 END SMILES for HMDB0012125 ((Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O INCHI for HMDB0012125 ((Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol)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+/t93?,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,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-/m1/s1 3D Structure for HMDB0012125 ((Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C150H250N2O62P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 3135.5137 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 3133.594635598 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2S,3R,4R,5S,6R)-5-{[(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}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}[({[(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]phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2S,3R,4R,5S,6R)-5-{[(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}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({[(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)phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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+/t93?,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,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-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JECWIAQBRVYUQC-IJJLAIKNSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | Naturally occurring process
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| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Retention TimesUnderivatized
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB028789 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032409 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | CPD-5170 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481377 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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