Showing metabocard for (Glucosyl)2(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol (MMDBc0047824)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-19 15:44:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2024-04-30 20:31:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0047824 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (Glucosyl)2(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (Glucosyl)2-(Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol (Glc2Man9GlcNAc2-Dol) is an isoprene-based lipid where an oligosaccharide moiety Glc2Man9GlcNAc2 is linked to dolichol lipid via a pyrophosphate linkage. Glc2Man9GlcNAc2-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, (Glucosyl)2-(Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol is formed from Glucosyl-(Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol via reaction with Dolichyl β-D-glucosyl phosphate. In the next step, one more glucose residue is added to Glc2Man9GlcNAc2-Dol via reaction with Dolichyl β-D-glucosyl phosphate. (Adapted from Human Cyc). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fdb0c327618>
Mrv0541 02241203392D
238250 0 0 1 0 999 V2000
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124237 1 0 0 0 0
M END
3D MOL for #<Metabolite:0x00007fdb0c327618>HMDB0012117
RDKit 3D
(Glucosyl)2(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol
508520 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for #<Metabolite:0x00007fdb0c327618>
Mrv0541 02241203392D
238250 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
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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
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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
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7.5273 -12.9451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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8.2438 -14.1815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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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
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20.4518 -20.3411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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51.4840 -5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.7992 -6.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52.8539 -5.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55.7611 -5.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55.0761 -6.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54.3354 -5.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53.6505 -6.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55.7052 -4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57.9275 -5.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57.1866 -5.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56.5018 -6.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58.5566 -4.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.5222 -6.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.7815 -6.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.0966 -6.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.1513 -5.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.3558 -6.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.6709 -6.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.9302 -6.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.2452 -6.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.3000 -5.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5045 -6.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9505 -7.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2657 -7.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5248 -7.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8400 -7.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8947 -6.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0992 -7.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.8018 -7.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1169 -7.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3762 -7.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6913 -7.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7460 -6.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.6532 -6.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9683 -7.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2275 -6.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5426 -7.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.5974 -5.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.8196 -7.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.0788 -6.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.3939 -7.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.4486 -5.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4143 -7.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6736 -7.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9887 -7.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0434 -6.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
6 5 1 0 0 0 0
3 7 1 1 0 0 0
8 7 1 0 0 0 0
5 9 1 6 0 0 0
6 10 1 1 0 0 0
4 11 1 1 0 0 0
2 12 1 6 0 0 0
14 13 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
18 17 1 0 0 0 0
15 19 1 1 0 0 0
20 19 1 0 0 0 0
17 21 1 6 0 0 0
18 22 1 1 0 0 0
16 12 1 1 0 0 0
14 23 1 6 0 0 0
25 24 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
29 28 1 0 0 0 0
26 30 1 1 0 0 0
23 30 1 0 0 0 0
28 31 1 6 0 0 0
29 32 1 1 0 0 0
27 33 1 1 0 0 0
25 34 1 6 0 0 0
36 35 1 0 0 0 0
37 35 1 0 0 0 0
38 36 1 0 0 0 0
39 37 1 0 0 0 0
40 38 1 0 0 0 0
40 39 1 0 0 0 0
37 41 1 1 0 0 0
42 41 1 0 0 0 0
39 43 1 6 0 0 0
40 44 1 1 0 0 0
38 45 1 1 0 0 0
36 32 1 6 0 0 0
47 46 1 0 0 0 0
48 46 1 0 0 0 0
49 47 1 0 0 0 0
50 48 1 0 0 0 0
51 49 1 0 0 0 0
51 50 1 0 0 0 0
48 52 1 1 0 0 0
53 52 1 0 0 0 0
50 54 1 6 0 0 0
51 55 1 1 0 0 0
49 56 1 1 0 0 0
47 45 1 6 0 0 0
58 57 1 0 0 0 0
59 57 1 0 0 0 0
60 58 1 0 0 0 0
61 59 1 0 0 0 0
62 60 1 0 0 0 0
62 61 1 0 0 0 0
59 63 1 1 0 0 0
34 63 1 0 0 0 0
61 64 1 6 0 0 0
62 65 1 1 0 0 0
60 66 1 1 0 0 0
58 67 1 1 0 0 0
69 68 1 0 0 0 0
70 68 1 0 0 0 0
71 69 1 0 0 0 0
72 70 1 0 0 0 0
73 71 1 0 0 0 0
73 72 1 0 0 0 0
70 74 1 1 0 0 0
75 74 1 0 0 0 0
72 76 1 6 0 0 0
73 77 1 1 0 0 0
71 78 1 1 0 0 0
69 65 1 6 0 0 0
80 79 1 0 0 0 0
81 79 1 0 0 0 0
82 80 1 0 0 0 0
83 81 1 0 0 0 0
84 82 1 0 0 0 0
84 83 1 0 0 0 0
81 85 1 1 0 0 0
86 85 1 0 0 0 0
83 87 1 6 0 0 0
84 88 1 1 0 0 0
82 89 1 1 0 0 0
80 78 1 6 0 0 0
91 90 1 0 0 0 0
92 90 1 0 0 0 0
93 91 1 0 0 0 0
94 92 1 0 0 0 0
95 93 1 0 0 0 0
95 94 1 0 0 0 0
92 96 1 1 0 0 0
97 96 1 0 0 0 0
94 98 1 6 0 0 0
95 99 1 1 0 0 0
93100 1 1 0 0 0
91 89 1 6 0 0 0
102101 1 0 0 0 0
103101 1 0 0 0 0
104102 1 0 0 0 0
105103 1 0 0 0 0
106104 1 0 0 0 0
106105 1 0 0 0 0
103107 1 1 0 0 0
108107 1 0 0 0 0
105109 1 6 0 0 0
106110 1 1 0 0 0
104111 1 6 0 0 0
102 99 1 6 0 0 0
113112 1 0 0 0 0
114112 1 0 0 0 0
115113 1 0 0 0 0
116114 1 0 0 0 0
117115 1 0 0 0 0
117116 1 0 0 0 0
114118 1 1 0 0 0
119118 1 0 0 0 0
116120 1 6 0 0 0
117121 1 1 0 0 0
115122 1 6 0 0 0
113110 1 6 0 0 0
124123 2 0 0 0 0
125124 1 0 0 0 0
127126 1 0 0 0 0
128126 1 0 0 0 0
129127 1 0 0 0 0
130128 1 0 0 0 0
131129 1 0 0 0 0
131130 1 0 0 0 0
126132 1 1 0 0 0
134133 1 0 0 0 0
135133 1 0 0 0 0
136134 1 0 0 0 0
137135 1 0 0 0 0
138136 1 0 0 0 0
138137 1 0 0 0 0
138132 1 6 0 0 0
130139 1 1 0 0 0
140139 1 0 0 0 0
131 67 1 6 0 0 0
129141 1 1 0 0 0
127142 1 6 0 0 0
136143 1 1 0 0 0
134144 1 6 0 0 0
133145 1 1 0 0 0
137146 1 1 0 0 0
147146 1 0 0 0 0
148142 1 0 0 0 0
149148 1 0 0 0 0
150148 2 0 0 0 0
151144 1 0 0 0 0
152151 1 0 0 0 0
153151 2 0 0 0 0
155154 2 0 0 0 0
156154 1 0 0 0 0
157154 1 0 0 0 0
145154 1 0 0 0 0
159158 2 0 0 0 0
160158 1 0 0 0 0
161158 1 0 0 0 0
157158 1 0 0 0 0
162161 1 0 0 0 0
163162 1 0 0 0 0
164163 1 0 0 0 0
165164 1 0 0 0 0
166164 1 0 0 0 0
167166 1 0 0 0 0
123167 1 0 0 0 0
169168 2 0 0 0 0
170169 1 0 0 0 0
171170 1 0 0 0 0
172168 1 0 0 0 0
173171 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
168177 1 0 0 0 0
174179 1 0 0 0 0
180173 2 0 0 0 0
181180 1 0 0 0 0
182181 1 0 0 0 0
183173 1 0 0 0 0
184182 1 0 0 0 0
186185 2 0 0 0 0
187186 1 0 0 0 0
188187 1 0 0 0 0
189185 1 0 0 0 0
190188 1 0 0 0 0
192191 2 0 0 0 0
193192 1 0 0 0 0
194193 1 0 0 0 0
195191 1 0 0 0 0
185194 1 0 0 0 0
197196 2 0 0 0 0
198197 1 0 0 0 0
199198 1 0 0 0 0
200196 1 0 0 0 0
191199 1 0 0 0 0
201184 2 0 0 0 0
202201 1 0 0 0 0
203202 1 0 0 0 0
204184 1 0 0 0 0
196203 1 0 0 0 0
205190 2 0 0 0 0
206205 1 0 0 0 0
207206 1 0 0 0 0
208190 1 0 0 0 0
209207 1 0 0 0 0
210209 2 0 0 0 0
211210 1 0 0 0 0
212211 1 0 0 0 0
213209 1 0 0 0 0
214212 1 0 0 0 0
216215 2 0 0 0 0
217216 1 0 0 0 0
218217 1 0 0 0 0
219215 1 0 0 0 0
220218 1 0 0 0 0
222221 2 0 0 0 0
223222 1 0 0 0 0
224223 1 0 0 0 0
225221 1 0 0 0 0
215224 1 0 0 0 0
227226 2 0 0 0 0
228227 1 0 0 0 0
229228 1 0 0 0 0
230226 1 0 0 0 0
221229 1 0 0 0 0
231214 2 0 0 0 0
232231 1 0 0 0 0
233232 1 0 0 0 0
234214 1 0 0 0 0
226233 1 0 0 0 0
235220 2 0 0 0 0
236235 1 0 0 0 0
237236 1 0 0 0 0
238220 1 0 0 0 0
124237 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0047824
> <DATABASE_NAME>
MIME
> <SMILES>
OC[C@H]1O[C@H](OC[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]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C162H270N2O72P2/c1-80(2)35-20-36-81(3)37-21-38-82(4)39-22-40-83(5)41-23-42-84(6)43-24-44-85(7)45-25-46-86(8)47-26-48-87(9)49-27-50-88(10)51-28-52-89(11)53-29-54-90(12)55-30-56-91(13)57-31-58-92(14)59-32-60-93(15)61-33-62-94(16)63-34-64-95(17)65-66-211-237(205,206)236-238(207,208)235-151-112(164-97(19)177)125(190)140(108(77-175)222-151)225-150-111(163-96(18)176)124(189)141(107(76-174)221-150)226-158-139(204)145(230-161-149(132(197)119(184)103(72-170)219-161)234-162-148(131(196)118(183)104(73-171)220-162)233-157-138(203)143(121(186)106(75-173)216-157)228-156-137(202)142(120(185)105(74-172)215-156)227-153-133(198)126(191)113(178)98(67-165)212-153)123(188)110(224-158)78-209-152-136(201)144(229-160-147(130(195)117(182)102(71-169)218-160)232-155-135(200)128(193)115(180)100(69-167)214-155)122(187)109(223-152)79-210-159-146(129(194)116(181)101(70-168)217-159)231-154-134(199)127(192)114(179)99(68-166)213-154/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,95,98-162,165-175,178-204H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-79H2,1-19H3,(H,163,176)(H,164,177)(H,205,206)(H,207,208)/b81-37+,82-39+,83-41+,84-43+,85-45+,86-47+,87-49+,88-51+,89-53+,90-55+,91-57+,92-59+,93-61+,94-63+/t95?,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+,151+,152+,153-,154-,155-,156-,157-,158+,159+,160-,161-,162-/m1/s1
> <INCHI_KEY>
AALOZWVGCDVETJ-XSNQQLSJSA-N
> <FORMULA>
C162H270N2O72P2
> <MOLECULAR_WEIGHT>
3459.7949
> <EXACT_MASS>
3457.700282458
> <JCHEM_ACCEPTOR_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
368.9492237368181
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
42
> <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)-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)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-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>
3.04
> <JCHEM_LOGP>
1.5805910950000053
> <ALOGPS_LOGS>
-4.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1717817363564187
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953207594671
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9542149685442736
> <JCHEM_POLAR_SURFACE_AREA>
1159.9800000000005
> <JCHEM_REFRACTIVITY>
848.7749000000009
> <JCHEM_ROTATABLE_BOND_COUNT>
92
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.44e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-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)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-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 #<Metabolite:0x00007fdb0c327618>HMDB0012117
RDKit 3D
(Glucosyl)2(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol
508520 0 0 0 0 0 0 0 0999 V2000
0.5110 -6.2838 9.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4702 -6.1503 8.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6549 -5.8303 8.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0298 -6.3910 6.9788 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9090 -6.2504 5.8756 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0487 -7.3777 4.9146 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0594 -8.6576 5.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9601 -9.3468 5.0241 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2174 -10.1416 6.0287 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1189 -9.5856 7.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4268 -9.3519 7.8657 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0593 -10.3541 5.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1812 -10.6834 4.2324 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8661 -9.6079 3.6061 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4078 -10.0526 3.1008 P 0 0 0 0 0 5 0 0 0 0 0 0
-3.6599 -9.7845 1.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6025 -11.7189 3.3343 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5994 -9.1675 3.9524 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1169 -7.5681 4.1086 P 0 0 0 0 0 5 0 0 0 0 0 0
-4.5497 -6.8224 2.8877 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4518 -7.4159 4.2882 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8474 -6.8312 5.4466 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3802 -5.5175 5.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0208 -4.8708 6.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5648 -3.4426 7.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0815 -3.4232 7.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3191 -2.9511 8.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1289 -1.5701 8.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7880 -1.1724 9.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6227 -0.8684 10.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8065 -0.9468 11.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2708 -0.4919 10.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2800 0.9327 11.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6448 1.8832 10.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8779 2.9250 10.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6497 3.1040 10.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2287 3.8351 8.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0727 3.8820 7.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3230 4.7268 6.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7207 5.8888 6.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2840 6.4010 7.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9695 6.6943 5.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
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214485 1 0
215486 1 0
216487 1 1
217488 1 0
218489 1 1
220490 1 1
222491 1 6
223492 1 0
223493 1 0
224494 1 0
225495 1 1
226496 1 0
227497 1 6
228498 1 0
229499 1 1
230500 1 0
231501 1 6
232502 1 0
233503 1 1
234504 1 0
235505 1 1
236506 1 0
237507 1 6
238508 1 0
M END
PDB for #<Metabolite:0x00007fdb0c327618>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 30.063 -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 -34.916 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 31.400 -32.634 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 32.745 -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 O UNK 0 38.115 -34.891 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 38.084 -33.351 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 39.464 -35.634 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 39.402 -32.554 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 40.782 -34.837 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 40.751 -33.297 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 39.495 -37.173 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 38.177 -37.970 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 42.131 -35.580 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 42.069 -32.501 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 39.371 -31.015 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 44.736 -32.510 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 43.405 -31.736 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 46.073 -31.745 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 43.411 -30.196 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 46.078 -30.205 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 44.747 -29.430 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 47.403 -32.520 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 47.398 -34.059 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 47.414 -29.440 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 44.752 -27.890 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 42.080 -29.421 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 49.554 -14.969 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 50.863 -14.157 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 50.814 -12.618 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 36.000 -23.064 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 35.322 -24.447 0.000 0.00 0.00 C+0 HETATM 128 O UNK 0 35.141 -21.786 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 33.786 -24.552 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 33.605 -21.890 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 32.927 -23.273 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 37.537 -22.960 0.000 0.00 0.00 O+0 HETATM 133 C UNK 0 42.246 -22.700 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 41.567 -24.082 0.000 0.00 0.00 C+0 HETATM 135 O UNK 0 41.388 -21.421 0.000 0.00 0.00 O+0 HETATM 136 C UNK 0 40.030 -24.186 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 39.851 -21.524 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 39.173 -22.907 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 32.746 -20.612 0.000 0.00 0.00 C+0 HETATM 140 O UNK 0 33.424 -19.229 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 33.108 -25.935 0.000 0.00 0.00 O+0 HETATM 142 N UNK 0 36.181 -25.725 0.000 0.00 0.00 N+0 HETATM 143 O UNK 0 39.351 -25.568 0.000 0.00 0.00 O+0 HETATM 144 N UNK 0 42.424 -25.361 0.000 0.00 0.00 N+0 HETATM 145 O UNK 0 43.692 -22.654 0.000 0.00 0.00 O+0 HETATM 146 C UNK 0 38.994 -20.245 0.000 0.00 0.00 C+0 HETATM 147 O UNK 0 39.672 -18.863 0.000 0.00 0.00 O+0 HETATM 148 C UNK 0 35.503 -27.108 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 36.362 -28.387 0.000 0.00 0.00 C+0 HETATM 150 O UNK 0 33.967 -27.213 0.000 0.00 0.00 O+0 HETATM 151 C UNK 0 41.746 -26.744 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 42.603 -28.023 0.000 0.00 0.00 C+0 HETATM 153 O UNK 0 40.209 -26.847 0.000 0.00 0.00 O+0 HETATM 154 P UNK 0 44.419 -21.296 0.000 0.00 0.00 P+0 HETATM 155 O UNK 0 45.777 -22.023 0.000 0.00 0.00 O+0 HETATM 156 O UNK 0 45.146 -19.939 0.000 0.00 0.00 O+0 HETATM 157 O UNK 0 43.062 -20.569 0.000 0.00 0.00 O+0 HETATM 158 P UNK 0 43.012 -19.030 0.000 0.00 0.00 P+0 HETATM 159 O UNK 0 41.473 -19.079 0.000 0.00 0.00 O+0 HETATM 160 O UNK 0 44.552 -18.981 0.000 0.00 0.00 O+0 HETATM 161 O UNK 0 42.963 -17.491 0.000 0.00 0.00 O+0 HETATM 162 C UNK 0 44.272 -16.679 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 44.222 -15.139 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 45.531 -14.327 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 45.482 -12.788 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 46.888 -15.054 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 48.197 -14.242 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 120.055 -9.463 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 118.776 -10.322 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 117.393 -9.644 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 116.115 -10.502 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 119.951 -7.927 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 114.732 -9.824 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 125.377 -9.102 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 124.098 -9.961 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 122.716 -9.283 0.000 0.00 0.00 C+0 HETATM 177 C UNK 0 121.437 -10.141 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 125.273 -7.566 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 126.760 -9.780 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 113.454 -10.683 0.000 0.00 0.00 C+0 HETATM 181 C UNK 0 112.071 -10.005 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 110.792 -10.863 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 114.628 -8.288 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 109.410 -10.185 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 93.442 -11.269 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 92.164 -12.127 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 90.781 -11.449 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 89.503 -12.307 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 93.338 -9.732 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 88.120 -11.630 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 98.765 -10.907 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 97.486 -11.766 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 96.103 -11.088 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 94.825 -11.946 0.000 0.00 0.00 C+0 HETATM 195 C UNK 0 98.661 -9.371 0.000 0.00 0.00 C+0 HETATM 196 C UNK 0 104.087 -10.546 0.000 0.00 0.00 C+0 HETATM 197 C UNK 0 102.809 -11.405 0.000 0.00 0.00 C+0 HETATM 198 C UNK 0 101.426 -10.727 0.000 0.00 0.00 C+0 HETATM 199 C UNK 0 100.148 -11.585 0.000 0.00 0.00 C+0 HETATM 200 C UNK 0 103.983 -9.010 0.000 0.00 0.00 C+0 HETATM 201 C UNK 0 108.131 -11.044 0.000 0.00 0.00 C+0 HETATM 202 C UNK 0 106.748 -10.366 0.000 0.00 0.00 C+0 HETATM 203 C UNK 0 105.470 -11.224 0.000 0.00 0.00 C+0 HETATM 204 C UNK 0 109.306 -8.649 0.000 0.00 0.00 C+0 HETATM 205 C UNK 0 86.841 -12.488 0.000 0.00 0.00 C+0 HETATM 206 C UNK 0 85.459 -11.810 0.000 0.00 0.00 C+0 HETATM 207 C UNK 0 84.180 -12.669 0.000 0.00 0.00 C+0 HETATM 208 C UNK 0 88.016 -10.093 0.000 0.00 0.00 C+0 HETATM 209 C UNK 0 82.797 -11.991 0.000 0.00 0.00 C+0 HETATM 210 C UNK 0 81.519 -12.849 0.000 0.00 0.00 C+0 HETATM 211 C UNK 0 80.136 -12.171 0.000 0.00 0.00 C+0 HETATM 212 C UNK 0 78.858 -13.030 0.000 0.00 0.00 C+0 HETATM 213 C UNK 0 82.693 -10.454 0.000 0.00 0.00 C+0 HETATM 214 C UNK 0 77.475 -12.352 0.000 0.00 0.00 C+0 HETATM 215 C UNK 0 61.508 -13.435 0.000 0.00 0.00 C+0 HETATM 216 C UNK 0 60.229 -14.293 0.000 0.00 0.00 C+0 HETATM 217 C UNK 0 58.846 -13.615 0.000 0.00 0.00 C+0 HETATM 218 C UNK 0 57.568 -14.474 0.000 0.00 0.00 C+0 HETATM 219 C UNK 0 61.403 -11.898 0.000 0.00 0.00 C+0 HETATM 220 C UNK 0 56.185 -13.796 0.000 0.00 0.00 C+0 HETATM 221 C UNK 0 66.830 -13.074 0.000 0.00 0.00 C+0 HETATM 222 C UNK 0 65.552 -13.932 0.000 0.00 0.00 C+0 HETATM 223 C UNK 0 64.169 -13.254 0.000 0.00 0.00 C+0 HETATM 224 C UNK 0 62.890 -14.113 0.000 0.00 0.00 C+0 HETATM 225 C UNK 0 66.726 -11.537 0.000 0.00 0.00 C+0 HETATM 226 C UNK 0 72.153 -12.713 0.000 0.00 0.00 C+0 HETATM 227 C UNK 0 70.874 -13.571 0.000 0.00 0.00 C+0 HETATM 228 C UNK 0 69.491 -12.893 0.000 0.00 0.00 C+0 HETATM 229 C UNK 0 68.213 -13.752 0.000 0.00 0.00 C+0 HETATM 230 C UNK 0 72.048 -11.176 0.000 0.00 0.00 C+0 HETATM 231 C UNK 0 76.197 -13.210 0.000 0.00 0.00 C+0 HETATM 232 C UNK 0 74.814 -12.532 0.000 0.00 0.00 C+0 HETATM 233 C UNK 0 73.535 -13.391 0.000 0.00 0.00 C+0 HETATM 234 C UNK 0 77.371 -10.815 0.000 0.00 0.00 C+0 HETATM 235 C UNK 0 54.907 -14.654 0.000 0.00 0.00 C+0 HETATM 236 C UNK 0 53.524 -13.976 0.000 0.00 0.00 C+0 HETATM 237 C UNK 0 52.246 -14.835 0.000 0.00 0.00 C+0 HETATM 238 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 58 131 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 95 102 CONECT 100 93 CONECT 101 102 103 CONECT 102 101 104 99 CONECT 103 101 105 107 CONECT 104 102 106 111 CONECT 105 103 106 109 CONECT 106 104 105 110 CONECT 107 103 108 CONECT 108 107 CONECT 109 105 CONECT 110 106 113 CONECT 111 104 CONECT 112 113 114 CONECT 113 112 115 110 CONECT 114 112 116 118 CONECT 115 113 117 122 CONECT 116 114 117 120 CONECT 117 115 116 121 CONECT 118 114 119 CONECT 119 118 CONECT 120 116 CONECT 121 117 CONECT 122 115 CONECT 123 124 167 CONECT 124 123 125 237 CONECT 125 124 CONECT 126 127 128 132 CONECT 127 126 129 142 CONECT 128 126 130 CONECT 129 127 131 141 CONECT 130 128 131 139 CONECT 131 129 130 67 CONECT 132 126 138 CONECT 133 134 135 145 CONECT 134 133 136 144 CONECT 135 133 137 CONECT 136 134 138 143 CONECT 137 135 138 146 CONECT 138 136 137 132 CONECT 139 130 140 CONECT 140 139 CONECT 141 129 CONECT 142 127 148 CONECT 143 136 CONECT 144 134 151 CONECT 145 133 154 CONECT 146 137 147 CONECT 147 146 CONECT 148 142 149 150 CONECT 149 148 CONECT 150 148 CONECT 151 144 152 153 CONECT 152 151 CONECT 153 151 CONECT 154 155 156 157 145 CONECT 155 154 CONECT 156 154 CONECT 157 154 158 CONECT 158 159 160 161 157 CONECT 159 158 CONECT 160 158 CONECT 161 158 162 CONECT 162 161 163 CONECT 163 162 164 CONECT 164 163 165 166 CONECT 165 164 CONECT 166 164 167 CONECT 167 166 123 CONECT 168 169 172 177 CONECT 169 168 170 CONECT 170 169 171 CONECT 171 170 173 CONECT 172 168 CONECT 173 171 180 183 CONECT 174 175 178 179 CONECT 175 174 176 CONECT 176 175 177 CONECT 177 176 168 CONECT 178 174 CONECT 179 174 CONECT 180 173 181 CONECT 181 180 182 CONECT 182 181 184 CONECT 183 173 CONECT 184 182 201 204 CONECT 185 186 189 194 CONECT 186 185 187 CONECT 187 186 188 CONECT 188 187 190 CONECT 189 185 CONECT 190 188 205 208 CONECT 191 192 195 199 CONECT 192 191 193 CONECT 193 192 194 CONECT 194 193 185 CONECT 195 191 CONECT 196 197 200 203 CONECT 197 196 198 CONECT 198 197 199 CONECT 199 198 191 CONECT 200 196 CONECT 201 184 202 CONECT 202 201 203 CONECT 203 202 196 CONECT 204 184 CONECT 205 190 206 CONECT 206 205 207 CONECT 207 206 209 CONECT 208 190 CONECT 209 207 210 213 CONECT 210 209 211 CONECT 211 210 212 CONECT 212 211 214 CONECT 213 209 CONECT 214 212 231 234 CONECT 215 216 219 224 CONECT 216 215 217 CONECT 217 216 218 CONECT 218 217 220 CONECT 219 215 CONECT 220 218 235 238 CONECT 221 222 225 229 CONECT 222 221 223 CONECT 223 222 224 CONECT 224 223 215 CONECT 225 221 CONECT 226 227 230 233 CONECT 227 226 228 CONECT 228 227 229 CONECT 229 228 221 CONECT 230 226 CONECT 231 214 232 CONECT 232 231 233 CONECT 233 232 226 CONECT 234 214 CONECT 235 220 236 CONECT 236 235 237 CONECT 237 236 124 CONECT 238 220 MASTER 0 0 0 0 0 0 0 0 238 0 500 0 END 3D PDB for #<Metabolite:0x00007fdb0c327618>COMPND HMDB0012117 HETATM 1 C1 UNL 1 0.511 -6.284 9.451 1.00 0.00 C HETATM 2 C2 UNL 1 1.470 -6.150 8.315 1.00 0.00 C HETATM 3 O1 UNL 1 2.655 -5.830 8.495 1.00 0.00 O HETATM 4 N1 UNL 1 1.030 -6.391 6.979 1.00 0.00 N HETATM 5 C3 UNL 1 1.909 -6.250 5.876 1.00 0.00 C HETATM 6 C4 UNL 1 2.049 -7.378 4.915 1.00 0.00 C HETATM 7 O2 UNL 1 2.059 -8.658 5.459 1.00 0.00 O HETATM 8 C5 UNL 1 0.960 -9.347 5.024 1.00 0.00 C HETATM 9 C6 UNL 1 0.217 -10.142 6.029 1.00 0.00 C HETATM 10 C7 UNL 1 0.119 -9.586 7.408 1.00 0.00 C HETATM 11 O3 UNL 1 1.427 -9.352 7.866 1.00 0.00 O HETATM 12 O4 UNL 1 -1.059 -10.354 5.543 1.00 0.00 O HETATM 13 C8 UNL 1 -1.181 -10.683 4.232 1.00 0.00 C HETATM 14 O5 UNL 1 -1.866 -9.608 3.606 1.00 0.00 O HETATM 15 P1 UNL 1 -3.408 -10.053 3.101 1.00 0.00 P HETATM 16 O6 UNL 1 -3.660 -9.784 1.639 1.00 0.00 O HETATM 17 O7 UNL 1 -3.602 -11.719 3.334 1.00 0.00 O HETATM 18 O8 UNL 1 -4.599 -9.167 3.952 1.00 0.00 O HETATM 19 P2 UNL 1 -4.117 -7.568 4.109 1.00 0.00 P HETATM 20 O9 UNL 1 -4.550 -6.822 2.888 1.00 0.00 O HETATM 21 O10 UNL 1 -2.452 -7.416 4.288 1.00 0.00 O HETATM 22 O11 UNL 1 -4.847 -6.831 5.447 1.00 0.00 O HETATM 23 C9 UNL 1 -4.380 -5.517 5.603 1.00 0.00 C HETATM 24 C10 UNL 1 -5.021 -4.871 6.795 1.00 0.00 C HETATM 25 C11 UNL 1 -4.565 -3.443 7.036 1.00 0.00 C HETATM 26 C12 UNL 1 -3.082 -3.423 7.288 1.00 0.00 C HETATM 27 C13 UNL 1 -5.319 -2.951 8.210 1.00 0.00 C HETATM 28 C14 UNL 1 -5.129 -1.570 8.689 1.00 0.00 C HETATM 29 C15 UNL 1 -3.788 -1.172 9.168 1.00 0.00 C HETATM 30 C16 UNL 1 -3.623 -0.868 10.480 1.00 0.00 C HETATM 31 C17 UNL 1 -4.806 -0.947 11.374 1.00 0.00 C HETATM 32 C18 UNL 1 -2.271 -0.492 10.959 1.00 0.00 C HETATM 33 C19 UNL 1 -2.280 0.933 11.508 1.00 0.00 C HETATM 34 C20 UNL 1 -2.645 1.883 10.405 1.00 0.00 C HETATM 35 C21 UNL 1 -1.878 2.925 10.113 1.00 0.00 C HETATM 36 C22 UNL 1 -0.650 3.104 10.939 1.00 0.00 C HETATM 37 C23 UNL 1 -2.229 3.835 8.974 1.00 0.00 C HETATM 38 C24 UNL 1 -1.073 3.882 7.989 1.00 0.00 C HETATM 39 C25 UNL 1 -1.323 4.727 6.812 1.00 0.00 C HETATM 40 C26 UNL 1 -0.721 5.889 6.568 1.00 0.00 C HETATM 41 C27 UNL 1 0.284 6.401 7.545 1.00 0.00 C HETATM 42 C28 UNL 1 -0.969 6.694 5.344 1.00 0.00 C HETATM 43 C29 UNL 1 -1.563 8.056 5.618 1.00 0.00 C HETATM 44 C30 UNL 1 -1.662 8.732 4.267 1.00 0.00 C HETATM 45 C31 UNL 1 -1.054 9.900 4.074 1.00 0.00 C HETATM 46 C32 UNL 1 -0.299 10.482 5.245 1.00 0.00 C HETATM 47 C33 UNL 1 -1.040 10.671 2.802 1.00 0.00 C HETATM 48 C34 UNL 1 0.387 10.859 2.313 1.00 0.00 C HETATM 49 C35 UNL 1 0.512 11.682 1.112 1.00 0.00 C HETATM 50 C36 UNL 1 1.094 11.360 -0.047 1.00 0.00 C HETATM 51 C37 UNL 1 1.688 10.014 -0.166 1.00 0.00 C HETATM 52 C38 UNL 1 1.183 12.324 -1.164 1.00 0.00 C HETATM 53 C39 UNL 1 0.532 11.960 -2.441 1.00 0.00 C HETATM 54 C40 UNL 1 1.015 10.748 -3.126 1.00 0.00 C HETATM 55 C41 UNL 1 1.674 10.820 -4.278 1.00 0.00 C HETATM 56 C42 UNL 1 1.882 12.220 -4.796 1.00 0.00 C HETATM 57 C43 UNL 1 2.173 9.740 -5.109 1.00 0.00 C HETATM 58 C44 UNL 1 1.975 8.337 -4.735 1.00 0.00 C HETATM 59 C45 UNL 1 2.617 7.815 -3.517 1.00 0.00 C HETATM 60 C46 UNL 1 3.477 6.761 -3.580 1.00 0.00 C HETATM 61 C47 UNL 1 3.730 6.177 -4.932 1.00 0.00 C HETATM 62 C48 UNL 1 4.116 6.146 -2.408 1.00 0.00 C HETATM 63 C49 UNL 1 5.619 6.175 -2.395 1.00 0.00 C HETATM 64 C50 UNL 1 6.000 5.421 -1.142 1.00 0.00 C HETATM 65 C51 UNL 1 6.635 5.956 -0.115 1.00 0.00 C HETATM 66 C52 UNL 1 6.985 7.407 -0.235 1.00 0.00 C HETATM 67 C53 UNL 1 6.925 5.150 1.063 1.00 0.00 C HETATM 68 C54 UNL 1 8.298 4.965 1.530 1.00 0.00 C HETATM 69 C55 UNL 1 9.292 4.318 0.658 1.00 0.00 C HETATM 70 C56 UNL 1 9.812 3.124 0.938 1.00 0.00 C HETATM 71 C57 UNL 1 9.298 2.485 2.211 1.00 0.00 C HETATM 72 C58 UNL 1 10.874 2.402 0.233 1.00 0.00 C HETATM 73 C59 UNL 1 10.475 1.082 -0.371 1.00 0.00 C HETATM 74 C60 UNL 1 9.517 1.271 -1.513 1.00 0.00 C HETATM 75 C61 UNL 1 9.857 0.639 -2.620 1.00 0.00 C HETATM 76 C62 UNL 1 11.062 -0.193 -2.759 1.00 0.00 C HETATM 77 C63 UNL 1 9.014 0.830 -3.876 1.00 0.00 C HETATM 78 C64 UNL 1 7.912 1.765 -3.646 1.00 0.00 C HETATM 79 C65 UNL 1 7.009 2.145 -4.720 1.00 0.00 C HETATM 80 C66 UNL 1 6.963 1.701 -5.949 1.00 0.00 C HETATM 81 C67 UNL 1 7.870 0.674 -6.493 1.00 0.00 C HETATM 82 C68 UNL 1 5.927 2.325 -6.852 1.00 0.00 C HETATM 83 C69 UNL 1 4.947 1.299 -7.392 1.00 0.00 C HETATM 84 C70 UNL 1 3.937 2.056 -8.233 1.00 0.00 C HETATM 85 C71 UNL 1 2.668 2.030 -7.902 1.00 0.00 C HETATM 86 C72 UNL 1 2.250 1.255 -6.709 1.00 0.00 C HETATM 87 C73 UNL 1 1.616 2.789 -8.660 1.00 0.00 C HETATM 88 C74 UNL 1 0.972 3.791 -7.682 1.00 0.00 C HETATM 89 C75 UNL 1 -0.087 4.598 -8.288 1.00 0.00 C HETATM 90 C76 UNL 1 -1.338 4.698 -7.852 1.00 0.00 C HETATM 91 C77 UNL 1 -1.702 3.921 -6.627 1.00 0.00 C HETATM 92 C78 UNL 1 -2.286 5.578 -8.544 1.00 0.00 C HETATM 93 C79 UNL 1 -3.470 4.926 -9.163 1.00 0.00 C HETATM 94 C80 UNL 1 -4.335 4.146 -8.282 1.00 0.00 C HETATM 95 C81 UNL 1 -5.579 4.501 -8.023 1.00 0.00 C HETATM 96 C82 UNL 1 -6.150 5.720 -8.625 1.00 0.00 C HETATM 97 C83 UNL 1 -6.384 3.629 -7.137 1.00 0.00 C HETATM 98 C84 UNL 1 -7.630 3.092 -7.759 1.00 0.00 C HETATM 99 C85 UNL 1 -8.303 2.221 -6.762 1.00 0.00 C HETATM 100 C86 UNL 1 -9.512 2.468 -6.289 1.00 0.00 C HETATM 101 C87 UNL 1 -10.257 3.675 -6.759 1.00 0.00 C HETATM 102 C88 UNL 1 -10.159 1.573 -5.302 1.00 0.00 C HETATM 103 C89 UNL 1 0.040 -10.926 3.421 1.00 0.00 C HETATM 104 N2 UNL 1 0.162 -12.389 3.288 1.00 0.00 N HETATM 105 C90 UNL 1 -0.026 -13.063 2.062 1.00 0.00 C HETATM 106 C91 UNL 1 0.092 -14.527 1.958 1.00 0.00 C HETATM 107 O12 UNL 1 -0.303 -12.352 1.043 1.00 0.00 O HETATM 108 C92 UNL 1 1.331 -10.399 3.935 1.00 0.00 C HETATM 109 O13 UNL 1 2.058 -9.834 2.917 1.00 0.00 O HETATM 110 O14 UNL 1 3.198 -7.108 4.183 1.00 0.00 O HETATM 111 C93 UNL 1 3.103 -5.988 3.429 1.00 0.00 C HETATM 112 C94 UNL 1 4.569 -5.521 3.197 1.00 0.00 C HETATM 113 O15 UNL 1 5.128 -5.275 4.458 1.00 0.00 O HETATM 114 C95 UNL 1 2.343 -4.830 3.837 1.00 0.00 C HETATM 115 O16 UNL 1 1.434 -4.462 2.823 1.00 0.00 O HETATM 116 C96 UNL 1 1.166 -3.053 2.882 1.00 0.00 C HETATM 117 O17 UNL 1 -0.072 -3.050 3.436 1.00 0.00 O HETATM 118 C97 UNL 1 -1.033 -2.384 2.751 1.00 0.00 C HETATM 119 C98 UNL 1 -2.411 -2.803 3.304 1.00 0.00 C HETATM 120 O18 UNL 1 -3.358 -1.950 2.802 1.00 0.00 O HETATM 121 C99 UNL 1 -3.109 -0.640 3.315 1.00 0.00 C HETATM 122 O19 UNL 1 -2.693 0.065 2.174 1.00 0.00 O HETATM 123 CA0 UNL 1 -2.484 1.419 2.452 1.00 0.00 C HETATM 124 CA1 UNL 1 -1.400 1.621 3.460 1.00 0.00 C HETATM 125 O20 UNL 1 -1.143 2.963 3.737 1.00 0.00 O HETATM 126 CA2 UNL 1 -0.669 3.623 2.616 1.00 0.00 C HETATM 127 O21 UNL 1 -1.461 4.710 2.324 1.00 0.00 O HETATM 128 CA3 UNL 1 -0.855 5.568 1.410 1.00 0.00 C HETATM 129 CA4 UNL 1 -1.863 6.048 0.380 1.00 0.00 C HETATM 130 O22 UNL 1 -1.277 6.895 -0.550 1.00 0.00 O HETATM 131 CA5 UNL 1 0.330 4.938 0.720 1.00 0.00 C HETATM 132 O23 UNL 1 0.839 5.884 -0.194 1.00 0.00 O HETATM 133 CA6 UNL 1 1.386 4.651 1.772 1.00 0.00 C HETATM 134 O24 UNL 1 2.449 3.902 1.276 1.00 0.00 O HETATM 135 CA7 UNL 1 0.755 4.082 2.996 1.00 0.00 C HETATM 136 O25 UNL 1 1.426 2.987 3.500 1.00 0.00 O HETATM 137 CA8 UNL 1 1.716 3.122 4.862 1.00 0.00 C HETATM 138 O26 UNL 1 1.093 2.193 5.666 1.00 0.00 O HETATM 139 CA9 UNL 1 1.586 0.909 5.567 1.00 0.00 C HETATM 140 CB0 UNL 1 1.484 0.269 6.925 1.00 0.00 C HETATM 141 O27 UNL 1 2.230 0.962 7.876 1.00 0.00 O HETATM 142 CB1 UNL 1 2.983 0.786 5.070 1.00 0.00 C HETATM 143 O28 UNL 1 3.011 0.393 3.706 1.00 0.00 O HETATM 144 CB2 UNL 1 3.889 1.937 5.336 1.00 0.00 C HETATM 145 O29 UNL 1 4.412 1.789 6.640 1.00 0.00 O HETATM 146 CB3 UNL 1 3.193 3.240 5.148 1.00 0.00 C HETATM 147 O30 UNL 1 3.330 3.989 6.344 1.00 0.00 O HETATM 148 CB4 UNL 1 -3.821 2.042 2.908 1.00 0.00 C HETATM 149 O31 UNL 1 -4.144 3.161 2.149 1.00 0.00 O HETATM 150 CB5 UNL 1 -4.820 0.972 2.847 1.00 0.00 C HETATM 151 O32 UNL 1 -6.109 1.388 3.049 1.00 0.00 O HETATM 152 CB6 UNL 1 -7.012 0.551 2.371 1.00 0.00 C HETATM 153 O33 UNL 1 -7.941 0.167 3.289 1.00 0.00 O HETATM 154 CB7 UNL 1 -9.093 -0.364 2.777 1.00 0.00 C HETATM 155 CB8 UNL 1 -9.660 -1.341 3.782 1.00 0.00 C HETATM 156 O34 UNL 1 -9.968 -0.728 4.997 1.00 0.00 O HETATM 157 CB9 UNL 1 -8.829 -1.133 1.491 1.00 0.00 C HETATM 158 O35 UNL 1 -10.048 -1.600 1.022 1.00 0.00 O HETATM 159 CC0 UNL 1 -8.198 -0.269 0.451 1.00 0.00 C HETATM 160 O36 UNL 1 -7.141 -0.947 -0.122 1.00 0.00 O HETATM 161 CC1 UNL 1 -7.615 1.056 1.131 1.00 0.00 C HETATM 162 O37 UNL 1 -6.724 1.553 0.205 1.00 0.00 O HETATM 163 CC2 UNL 1 -7.196 2.619 -0.532 1.00 0.00 C HETATM 164 O38 UNL 1 -6.592 3.819 -0.349 1.00 0.00 O HETATM 165 CC3 UNL 1 -5.448 4.085 -1.028 1.00 0.00 C HETATM 166 CC4 UNL 1 -5.486 5.540 -1.498 1.00 0.00 C HETATM 167 O39 UNL 1 -5.583 6.401 -0.396 1.00 0.00 O HETATM 168 CC5 UNL 1 -5.166 3.210 -2.193 1.00 0.00 C HETATM 169 O40 UNL 1 -4.514 2.026 -1.833 1.00 0.00 O HETATM 170 CC6 UNL 1 -6.437 2.838 -2.891 1.00 0.00 C HETATM 171 O41 UNL 1 -7.038 4.001 -3.379 1.00 0.00 O HETATM 172 CC7 UNL 1 -7.360 2.131 -1.946 1.00 0.00 C HETATM 173 O42 UNL 1 -8.688 2.166 -2.379 1.00 0.00 O HETATM 174 CC8 UNL 1 -4.368 -0.067 3.927 1.00 0.00 C HETATM 175 O43 UNL 1 -4.090 0.596 5.100 1.00 0.00 O HETATM 176 CC9 UNL 1 -0.927 -2.898 1.284 1.00 0.00 C HETATM 177 O44 UNL 1 -2.077 -2.717 0.582 1.00 0.00 O HETATM 178 CD0 UNL 1 0.288 -2.205 0.684 1.00 0.00 C HETATM 179 O45 UNL 1 0.651 -2.573 -0.558 1.00 0.00 O HETATM 180 CD1 UNL 1 0.339 -1.706 -1.575 1.00 0.00 C HETATM 181 O46 UNL 1 1.381 -0.718 -1.683 1.00 0.00 O HETATM 182 CD2 UNL 1 2.595 -1.218 -1.983 1.00 0.00 C HETATM 183 CD3 UNL 1 3.442 -0.072 -2.520 1.00 0.00 C HETATM 184 O47 UNL 1 4.715 -0.487 -2.871 1.00 0.00 O HETATM 185 CD4 UNL 1 2.551 -2.279 -3.062 1.00 0.00 C HETATM 186 O48 UNL 1 2.600 -3.510 -2.413 1.00 0.00 O HETATM 187 CD5 UNL 1 1.263 -2.080 -3.808 1.00 0.00 C HETATM 188 O49 UNL 1 1.244 -0.754 -4.255 1.00 0.00 O HETATM 189 CD6 UNL 1 0.123 -2.382 -2.889 1.00 0.00 C HETATM 190 O50 UNL 1 -1.085 -2.275 -3.412 1.00 0.00 O HETATM 191 CD7 UNL 1 -2.044 -3.206 -3.381 1.00 0.00 C HETATM 192 O51 UNL 1 -3.242 -2.839 -2.888 1.00 0.00 O HETATM 193 CD8 UNL 1 -4.187 -2.452 -3.821 1.00 0.00 C HETATM 194 CD9 UNL 1 -5.422 -1.841 -3.187 1.00 0.00 C HETATM 195 O52 UNL 1 -6.307 -1.485 -4.203 1.00 0.00 O HETATM 196 CE0 UNL 1 -4.529 -3.576 -4.750 1.00 0.00 C HETATM 197 O53 UNL 1 -4.446 -3.121 -6.064 1.00 0.00 O HETATM 198 CE1 UNL 1 -3.521 -4.695 -4.581 1.00 0.00 C HETATM 199 O54 UNL 1 -3.646 -5.182 -3.290 1.00 0.00 O HETATM 200 CE2 UNL 1 -2.119 -4.045 -4.682 1.00 0.00 C HETATM 201 O55 UNL 1 -1.231 -5.059 -4.616 1.00 0.00 O HETATM 202 CE3 UNL 1 -0.423 -5.330 -5.704 1.00 0.00 C HETATM 203 O56 UNL 1 0.895 -5.221 -5.306 1.00 0.00 O HETATM 204 CE4 UNL 1 1.854 -5.932 -5.925 1.00 0.00 C HETATM 205 CE5 UNL 1 2.333 -5.458 -7.254 1.00 0.00 C HETATM 206 O57 UNL 1 2.892 -4.157 -7.164 1.00 0.00 O HETATM 207 CE6 UNL 1 1.605 -7.454 -5.955 1.00 0.00 C HETATM 208 O58 UNL 1 2.572 -8.145 -5.243 1.00 0.00 O HETATM 209 CE7 UNL 1 0.270 -7.586 -5.230 1.00 0.00 C HETATM 210 O59 UNL 1 -0.085 -8.827 -4.835 1.00 0.00 O HETATM 211 CE8 UNL 1 0.020 -8.915 -3.475 1.00 0.00 C HETATM 212 O60 UNL 1 -1.191 -9.076 -2.812 1.00 0.00 O HETATM 213 CE9 UNL 1 -0.966 -9.086 -1.439 1.00 0.00 C HETATM 214 CF0 UNL 1 -1.973 -8.154 -0.803 1.00 0.00 C HETATM 215 O61 UNL 1 -1.821 -6.836 -1.278 1.00 0.00 O HETATM 216 CF1 UNL 1 0.402 -8.612 -1.024 1.00 0.00 C HETATM 217 O62 UNL 1 0.521 -8.860 0.363 1.00 0.00 O HETATM 218 CF2 UNL 1 1.519 -9.415 -1.668 1.00 0.00 C HETATM 219 O63 UNL 1 2.445 -8.517 -2.187 1.00 0.00 O HETATM 220 CF3 UNL 1 3.748 -8.707 -1.819 1.00 0.00 C HETATM 221 O64 UNL 1 4.528 -9.177 -2.903 1.00 0.00 O HETATM 222 CF4 UNL 1 5.875 -9.076 -2.710 1.00 0.00 C HETATM 223 CF5 UNL 1 6.349 -9.903 -1.531 1.00 0.00 C HETATM 224 O65 UNL 1 6.009 -11.246 -1.763 1.00 0.00 O HETATM 225 CF6 UNL 1 6.347 -7.644 -2.585 1.00 0.00 C HETATM 226 O66 UNL 1 7.067 -7.274 -3.692 1.00 0.00 O HETATM 227 CF7 UNL 1 5.189 -6.723 -2.273 1.00 0.00 C HETATM 228 O67 UNL 1 5.611 -5.529 -1.724 1.00 0.00 O HETATM 229 CF8 UNL 1 4.304 -7.437 -1.266 1.00 0.00 C HETATM 230 O68 UNL 1 3.215 -6.553 -1.050 1.00 0.00 O HETATM 231 CF9 UNL 1 0.908 -10.036 -2.970 1.00 0.00 C HETATM 232 O69 UNL 1 0.127 -11.121 -2.648 1.00 0.00 O HETATM 233 CG0 UNL 1 -0.715 -6.804 -6.059 1.00 0.00 C HETATM 234 O70 UNL 1 -0.432 -7.077 -7.397 1.00 0.00 O HETATM 235 CG1 UNL 1 1.454 -2.348 1.648 1.00 0.00 C HETATM 236 O71 UNL 1 2.416 -3.138 0.946 1.00 0.00 O HETATM 237 CG2 UNL 1 1.389 -5.092 5.025 1.00 0.00 C HETATM 238 O72 UNL 1 1.239 -3.998 5.839 1.00 0.00 O HETATM 239 H1 UNL 1 -0.547 -6.253 9.087 1.00 0.00 H HETATM 240 H2 UNL 1 0.670 -5.458 10.199 1.00 0.00 H HETATM 241 H3 UNL 1 0.671 -7.225 9.959 1.00 0.00 H HETATM 242 H4 UNL 1 0.037 -6.671 6.784 1.00 0.00 H HETATM 243 H5 UNL 1 2.933 -5.934 6.188 1.00 0.00 H HETATM 244 H6 UNL 1 1.158 -7.314 4.221 1.00 0.00 H HETATM 245 H7 UNL 1 0.250 -8.696 4.450 1.00 0.00 H HETATM 246 H8 UNL 1 0.695 -11.171 6.060 1.00 0.00 H HETATM 247 H9 UNL 1 -0.242 -10.413 8.114 1.00 0.00 H HETATM 248 H10 UNL 1 -0.575 -8.768 7.556 1.00 0.00 H HETATM 249 H11 UNL 1 1.553 -9.640 8.803 1.00 0.00 H HETATM 250 H12 UNL 1 -1.900 -11.550 4.153 1.00 0.00 H HETATM 251 H13 UNL 1 -4.319 -12.078 2.722 1.00 0.00 H HETATM 252 H14 UNL 1 -2.080 -6.865 3.527 1.00 0.00 H HETATM 253 H15 UNL 1 -3.291 -5.588 5.638 1.00 0.00 H HETATM 254 H16 UNL 1 -4.661 -4.964 4.672 1.00 0.00 H HETATM 255 H17 UNL 1 -6.116 -4.816 6.620 1.00 0.00 H HETATM 256 H18 UNL 1 -4.781 -5.422 7.733 1.00 0.00 H HETATM 257 H19 UNL 1 -4.779 -2.806 6.144 1.00 0.00 H HETATM 258 H20 UNL 1 -2.544 -4.311 6.875 1.00 0.00 H HETATM 259 H21 UNL 1 -2.926 -3.354 8.365 1.00 0.00 H HETATM 260 H22 UNL 1 -2.673 -2.531 6.786 1.00 0.00 H HETATM 261 H23 UNL 1 -5.039 -3.628 9.089 1.00 0.00 H HETATM 262 H24 UNL 1 -6.423 -3.147 8.028 1.00 0.00 H HETATM 263 H25 UNL 1 -5.443 -0.815 7.871 1.00 0.00 H HETATM 264 H26 UNL 1 -5.882 -1.350 9.488 1.00 0.00 H HETATM 265 H27 UNL 1 -2.914 -1.073 8.539 1.00 0.00 H HETATM 266 H28 UNL 1 -4.509 -0.836 12.460 1.00 0.00 H HETATM 267 H29 UNL 1 -5.297 -1.938 11.328 1.00 0.00 H HETATM 268 H30 UNL 1 -5.518 -0.160 11.112 1.00 0.00 H HETATM 269 H31 UNL 1 -1.530 -0.545 10.153 1.00 0.00 H HETATM 270 H32 UNL 1 -1.953 -1.202 11.741 1.00 0.00 H HETATM 271 H33 UNL 1 -3.023 1.036 12.304 1.00 0.00 H HETATM 272 H34 UNL 1 -1.290 1.178 11.890 1.00 0.00 H HETATM 273 H35 UNL 1 -3.546 1.702 9.850 1.00 0.00 H HETATM 274 H36 UNL 1 0.097 2.305 10.720 1.00 0.00 H HETATM 275 H37 UNL 1 -0.148 4.068 10.722 1.00 0.00 H HETATM 276 H38 UNL 1 -0.887 3.152 12.038 1.00 0.00 H HETATM 277 H39 UNL 1 -3.122 3.432 8.477 1.00 0.00 H HETATM 278 H40 UNL 1 -2.422 4.830 9.433 1.00 0.00 H HETATM 279 H41 UNL 1 -0.164 4.191 8.543 1.00 0.00 H HETATM 280 H42 UNL 1 -0.879 2.812 7.709 1.00 0.00 H HETATM 281 H43 UNL 1 -2.053 4.391 6.072 1.00 0.00 H HETATM 282 H44 UNL 1 1.282 6.009 7.293 1.00 0.00 H HETATM 283 H45 UNL 1 0.016 6.194 8.602 1.00 0.00 H HETATM 284 H46 UNL 1 0.318 7.503 7.463 1.00 0.00 H HETATM 285 H47 UNL 1 -0.007 6.848 4.795 1.00 0.00 H HETATM 286 H48 UNL 1 -1.636 6.098 4.674 1.00 0.00 H HETATM 287 H49 UNL 1 -2.548 7.891 6.072 1.00 0.00 H HETATM 288 H50 UNL 1 -0.838 8.607 6.209 1.00 0.00 H HETATM 289 H51 UNL 1 -2.207 8.301 3.448 1.00 0.00 H HETATM 290 H52 UNL 1 -0.945 10.589 6.136 1.00 0.00 H HETATM 291 H53 UNL 1 0.563 9.817 5.419 1.00 0.00 H HETATM 292 H54 UNL 1 0.095 11.486 4.969 1.00 0.00 H HETATM 293 H55 UNL 1 -1.460 11.672 3.000 1.00 0.00 H HETATM 294 H56 UNL 1 -1.602 10.153 2.006 1.00 0.00 H HETATM 295 H57 UNL 1 0.977 11.285 3.150 1.00 0.00 H HETATM 296 H58 UNL 1 0.788 9.815 2.163 1.00 0.00 H HETATM 297 H59 UNL 1 0.078 12.704 1.123 1.00 0.00 H HETATM 298 H60 UNL 1 2.430 10.017 -1.008 1.00 0.00 H HETATM 299 H61 UNL 1 0.911 9.289 -0.408 1.00 0.00 H HETATM 300 H62 UNL 1 2.226 9.784 0.783 1.00 0.00 H HETATM 301 H63 UNL 1 2.278 12.504 -1.351 1.00 0.00 H HETATM 302 H64 UNL 1 0.748 13.305 -0.788 1.00 0.00 H HETATM 303 H65 UNL 1 -0.588 11.918 -2.281 1.00 0.00 H HETATM 304 H66 UNL 1 0.639 12.833 -3.148 1.00 0.00 H HETATM 305 H67 UNL 1 0.826 9.783 -2.727 1.00 0.00 H HETATM 306 H68 UNL 1 2.405 12.866 -4.088 1.00 0.00 H HETATM 307 H69 UNL 1 2.478 12.144 -5.724 1.00 0.00 H HETATM 308 H70 UNL 1 0.898 12.650 -5.115 1.00 0.00 H HETATM 309 H71 UNL 1 1.667 9.874 -6.130 1.00 0.00 H HETATM 310 H72 UNL 1 3.264 9.878 -5.378 1.00 0.00 H HETATM 311 H73 UNL 1 0.864 8.059 -4.738 1.00 0.00 H HETATM 312 H74 UNL 1 2.352 7.709 -5.599 1.00 0.00 H HETATM 313 H75 UNL 1 2.487 8.176 -2.508 1.00 0.00 H HETATM 314 H76 UNL 1 4.522 5.387 -4.860 1.00 0.00 H HETATM 315 H77 UNL 1 4.185 6.961 -5.569 1.00 0.00 H HETATM 316 H78 UNL 1 2.827 5.789 -5.402 1.00 0.00 H HETATM 317 H79 UNL 1 3.675 6.521 -1.457 1.00 0.00 H HETATM 318 H80 UNL 1 3.842 5.054 -2.426 1.00 0.00 H HETATM 319 H81 UNL 1 6.034 7.195 -2.401 1.00 0.00 H HETATM 320 H82 UNL 1 5.992 5.618 -3.260 1.00 0.00 H HETATM 321 H83 UNL 1 5.699 4.364 -1.133 1.00 0.00 H HETATM 322 H84 UNL 1 7.563 7.774 0.624 1.00 0.00 H HETATM 323 H85 UNL 1 6.107 8.061 -0.336 1.00 0.00 H HETATM 324 H86 UNL 1 7.610 7.497 -1.141 1.00 0.00 H HETATM 325 H87 UNL 1 6.228 5.504 1.884 1.00 0.00 H HETATM 326 H88 UNL 1 6.511 4.101 0.866 1.00 0.00 H HETATM 327 H89 UNL 1 8.234 4.385 2.504 1.00 0.00 H HETATM 328 H90 UNL 1 8.789 5.934 1.858 1.00 0.00 H HETATM 329 H91 UNL 1 9.641 4.798 -0.243 1.00 0.00 H HETATM 330 H92 UNL 1 9.598 3.021 3.107 1.00 0.00 H HETATM 331 H93 UNL 1 8.193 2.418 2.158 1.00 0.00 H HETATM 332 H94 UNL 1 9.642 1.414 2.208 1.00 0.00 H HETATM 333 H95 UNL 1 11.408 3.021 -0.537 1.00 0.00 H HETATM 334 H96 UNL 1 11.677 2.173 0.991 1.00 0.00 H HETATM 335 H97 UNL 1 10.005 0.473 0.432 1.00 0.00 H HETATM 336 H98 UNL 1 11.400 0.565 -0.654 1.00 0.00 H HETATM 337 H99 UNL 1 8.658 1.871 -1.377 1.00 0.00 H HETATM 338 HA0 UNL 1 11.108 -0.979 -1.939 1.00 0.00 H HETATM 339 HA1 UNL 1 12.003 0.366 -2.804 1.00 0.00 H HETATM 340 HA2 UNL 1 11.006 -0.808 -3.699 1.00 0.00 H HETATM 341 HA3 UNL 1 8.690 -0.199 -4.111 1.00 0.00 H HETATM 342 HA4 UNL 1 9.755 1.257 -4.593 1.00 0.00 H HETATM 343 HA5 UNL 1 7.317 1.341 -2.753 1.00 0.00 H HETATM 344 HA6 UNL 1 8.285 2.761 -3.207 1.00 0.00 H HETATM 345 HA7 UNL 1 6.228 2.935 -4.479 1.00 0.00 H HETATM 346 HA8 UNL 1 7.519 0.546 -7.581 1.00 0.00 H HETATM 347 HA9 UNL 1 8.910 0.967 -6.616 1.00 0.00 H HETATM 348 HB0 UNL 1 7.706 -0.348 -6.091 1.00 0.00 H HETATM 349 HB1 UNL 1 5.365 3.111 -6.351 1.00 0.00 H HETATM 350 HB2 UNL 1 6.483 2.775 -7.699 1.00 0.00 H HETATM 351 HB3 UNL 1 4.420 0.743 -6.633 1.00 0.00 H HETATM 352 HB4 UNL 1 5.512 0.611 -8.035 1.00 0.00 H HETATM 353 HB5 UNL 1 4.284 2.602 -9.091 1.00 0.00 H HETATM 354 HB6 UNL 1 2.498 0.163 -6.825 1.00 0.00 H HETATM 355 HB7 UNL 1 1.148 1.319 -6.600 1.00 0.00 H HETATM 356 HB8 UNL 1 2.763 1.608 -5.813 1.00 0.00 H HETATM 357 HB9 UNL 1 0.864 2.125 -9.105 1.00 0.00 H HETATM 358 HC0 UNL 1 2.132 3.343 -9.476 1.00 0.00 H HETATM 359 HC1 UNL 1 1.829 4.449 -7.379 1.00 0.00 H HETATM 360 HC2 UNL 1 0.642 3.264 -6.779 1.00 0.00 H HETATM 361 HC3 UNL 1 0.184 5.178 -9.184 1.00 0.00 H HETATM 362 HC4 UNL 1 -0.898 4.024 -5.843 1.00 0.00 H HETATM 363 HC5 UNL 1 -2.659 4.288 -6.178 1.00 0.00 H HETATM 364 HC6 UNL 1 -1.817 2.862 -6.863 1.00 0.00 H HETATM 365 HC7 UNL 1 -1.738 6.131 -9.363 1.00 0.00 H HETATM 366 HC8 UNL 1 -2.638 6.389 -7.857 1.00 0.00 H HETATM 367 HC9 UNL 1 -4.040 5.731 -9.709 1.00 0.00 H HETATM 368 HD0 UNL 1 -3.126 4.257 -10.018 1.00 0.00 H HETATM 369 HD1 UNL 1 -3.942 3.230 -7.839 1.00 0.00 H HETATM 370 HD2 UNL 1 -6.102 5.726 -9.743 1.00 0.00 H HETATM 371 HD3 UNL 1 -7.226 5.823 -8.361 1.00 0.00 H HETATM 372 HD4 UNL 1 -5.644 6.637 -8.245 1.00 0.00 H HETATM 373 HD5 UNL 1 -6.671 4.165 -6.200 1.00 0.00 H HETATM 374 HD6 UNL 1 -5.794 2.724 -6.810 1.00 0.00 H HETATM 375 HD7 UNL 1 -8.348 3.889 -8.017 1.00 0.00 H HETATM 376 HD8 UNL 1 -7.331 2.486 -8.643 1.00 0.00 H HETATM 377 HD9 UNL 1 -7.799 1.310 -6.381 1.00 0.00 H HETATM 378 HE0 UNL 1 -11.266 3.719 -6.283 1.00 0.00 H HETATM 379 HE1 UNL 1 -9.697 4.564 -6.399 1.00 0.00 H HETATM 380 HE2 UNL 1 -10.409 3.615 -7.837 1.00 0.00 H HETATM 381 HE3 UNL 1 -9.511 0.773 -4.958 1.00 0.00 H HETATM 382 HE4 UNL 1 -10.510 2.152 -4.418 1.00 0.00 H HETATM 383 HE5 UNL 1 -11.059 1.066 -5.768 1.00 0.00 H HETATM 384 HE6 UNL 1 -0.114 -10.583 2.361 1.00 0.00 H HETATM 385 HE7 UNL 1 0.396 -12.958 4.130 1.00 0.00 H HETATM 386 HE8 UNL 1 -0.914 -14.966 1.766 1.00 0.00 H HETATM 387 HE9 UNL 1 0.502 -14.922 2.897 1.00 0.00 H HETATM 388 HF0 UNL 1 0.793 -14.808 1.148 1.00 0.00 H HETATM 389 HF1 UNL 1 1.893 -11.208 4.442 1.00 0.00 H HETATM 390 HF2 UNL 1 2.848 -10.419 2.698 1.00 0.00 H HETATM 391 HF3 UNL 1 2.796 -6.349 2.386 1.00 0.00 H HETATM 392 HF4 UNL 1 4.572 -4.581 2.638 1.00 0.00 H HETATM 393 HF5 UNL 1 5.146 -6.337 2.719 1.00 0.00 H HETATM 394 HF6 UNL 1 6.043 -4.916 4.355 1.00 0.00 H HETATM 395 HF7 UNL 1 2.859 -3.922 4.181 1.00 0.00 H HETATM 396 HF8 UNL 1 1.850 -2.697 3.724 1.00 0.00 H HETATM 397 HF9 UNL 1 -0.916 -1.301 2.779 1.00 0.00 H HETATM 398 HG0 UNL 1 -2.617 -3.823 2.910 1.00 0.00 H HETATM 399 HG1 UNL 1 -2.366 -2.887 4.399 1.00 0.00 H HETATM 400 HG2 UNL 1 -2.275 -0.710 4.009 1.00 0.00 H HETATM 401 HG3 UNL 1 -2.223 1.910 1.510 1.00 0.00 H HETATM 402 HG4 UNL 1 -0.425 1.237 3.025 1.00 0.00 H HETATM 403 HG5 UNL 1 -1.572 1.126 4.424 1.00 0.00 H HETATM 404 HG6 UNL 1 -0.573 2.996 1.731 1.00 0.00 H HETATM 405 HG7 UNL 1 -0.495 6.470 1.945 1.00 0.00 H HETATM 406 HG8 UNL 1 -2.238 5.158 -0.162 1.00 0.00 H HETATM 407 HG9 UNL 1 -2.680 6.607 0.881 1.00 0.00 H HETATM 408 HH0 UNL 1 -1.247 6.518 -1.454 1.00 0.00 H HETATM 409 HH1 UNL 1 0.075 4.046 0.119 1.00 0.00 H HETATM 410 HH2 UNL 1 1.694 6.251 0.143 1.00 0.00 H HETATM 411 HH3 UNL 1 1.789 5.661 2.056 1.00 0.00 H HETATM 412 HH4 UNL 1 3.318 4.206 1.644 1.00 0.00 H HETATM 413 HH5 UNL 1 0.631 4.849 3.806 1.00 0.00 H HETATM 414 HH6 UNL 1 1.286 4.120 5.170 1.00 0.00 H HETATM 415 HH7 UNL 1 0.952 0.281 4.887 1.00 0.00 H HETATM 416 HH8 UNL 1 0.444 0.202 7.311 1.00 0.00 H HETATM 417 HH9 UNL 1 1.893 -0.769 6.911 1.00 0.00 H HETATM 418 HI0 UNL 1 2.238 0.540 8.754 1.00 0.00 H HETATM 419 HI1 UNL 1 3.453 -0.104 5.592 1.00 0.00 H HETATM 420 HI2 UNL 1 2.053 0.219 3.487 1.00 0.00 H HETATM 421 HI3 UNL 1 4.752 1.828 4.625 1.00 0.00 H HETATM 422 HI4 UNL 1 5.130 1.117 6.634 1.00 0.00 H HETATM 423 HI5 UNL 1 3.669 3.809 4.341 1.00 0.00 H HETATM 424 HI6 UNL 1 3.512 4.917 6.084 1.00 0.00 H HETATM 425 HI7 UNL 1 -3.619 2.376 3.973 1.00 0.00 H HETATM 426 HI8 UNL 1 -4.153 3.994 2.701 1.00 0.00 H HETATM 427 HI9 UNL 1 -4.717 0.321 1.948 1.00 0.00 H HETATM 428 HJ0 UNL 1 -6.408 -0.390 2.060 1.00 0.00 H HETATM 429 HJ1 UNL 1 -9.834 0.429 2.640 1.00 0.00 H HETATM 430 HJ2 UNL 1 -10.528 -1.900 3.380 1.00 0.00 H HETATM 431 HJ3 UNL 1 -8.870 -2.097 3.992 1.00 0.00 H HETATM 432 HJ4 UNL 1 -10.707 -0.095 4.816 1.00 0.00 H HETATM 433 HJ5 UNL 1 -8.198 -2.033 1.709 1.00 0.00 H HETATM 434 HJ6 UNL 1 -10.007 -2.516 0.645 1.00 0.00 H HETATM 435 HJ7 UNL 1 -8.952 0.080 -0.264 1.00 0.00 H HETATM 436 HJ8 UNL 1 -6.740 -1.618 0.474 1.00 0.00 H HETATM 437 HJ9 UNL 1 -8.482 1.699 1.225 1.00 0.00 H HETATM 438 HK0 UNL 1 -8.268 2.767 -0.152 1.00 0.00 H HETATM 439 HK1 UNL 1 -4.554 4.070 -0.325 1.00 0.00 H HETATM 440 HK2 UNL 1 -6.343 5.781 -2.137 1.00 0.00 H HETATM 441 HK3 UNL 1 -4.567 5.826 -2.025 1.00 0.00 H HETATM 442 HK4 UNL 1 -6.058 5.923 0.337 1.00 0.00 H HETATM 443 HK5 UNL 1 -4.517 3.710 -2.954 1.00 0.00 H HETATM 444 HK6 UNL 1 -3.772 1.858 -2.457 1.00 0.00 H HETATM 445 HK7 UNL 1 -6.187 2.159 -3.771 1.00 0.00 H HETATM 446 HK8 UNL 1 -7.830 3.829 -3.937 1.00 0.00 H HETATM 447 HK9 UNL 1 -7.057 1.035 -2.004 1.00 0.00 H HETATM 448 HL0 UNL 1 -9.043 1.243 -2.359 1.00 0.00 H HETATM 449 HL1 UNL 1 -5.114 -0.841 4.072 1.00 0.00 H HETATM 450 HL2 UNL 1 -4.781 0.539 5.779 1.00 0.00 H HETATM 451 HL3 UNL 1 -0.696 -3.967 1.371 1.00 0.00 H HETATM 452 HL4 UNL 1 -2.222 -1.820 0.241 1.00 0.00 H HETATM 453 HL5 UNL 1 -0.030 -1.149 0.662 1.00 0.00 H HETATM 454 HL6 UNL 1 -0.485 -1.052 -1.265 1.00 0.00 H HETATM 455 HL7 UNL 1 3.149 -1.571 -1.085 1.00 0.00 H HETATM 456 HL8 UNL 1 3.461 0.773 -1.756 1.00 0.00 H HETATM 457 HL9 UNL 1 3.007 0.410 -3.413 1.00 0.00 H HETATM 458 HM0 UNL 1 5.341 0.118 -2.382 1.00 0.00 H HETATM 459 HM1 UNL 1 3.446 -2.249 -3.718 1.00 0.00 H HETATM 460 HM2 UNL 1 3.553 -3.681 -2.125 1.00 0.00 H HETATM 461 HM3 UNL 1 1.344 -2.761 -4.680 1.00 0.00 H HETATM 462 HM4 UNL 1 0.480 -0.250 -3.920 1.00 0.00 H HETATM 463 HM5 UNL 1 0.233 -3.503 -2.600 1.00 0.00 H HETATM 464 HM6 UNL 1 -1.635 -4.009 -2.671 1.00 0.00 H HETATM 465 HM7 UNL 1 -3.729 -1.640 -4.420 1.00 0.00 H HETATM 466 HM8 UNL 1 -5.941 -2.524 -2.518 1.00 0.00 H HETATM 467 HM9 UNL 1 -5.154 -0.940 -2.621 1.00 0.00 H HETATM 468 HN0 UNL 1 -5.953 -0.629 -4.591 1.00 0.00 H HETATM 469 HN1 UNL 1 -5.530 -4.001 -4.517 1.00 0.00 H HETATM 470 HN2 UNL 1 -3.895 -2.297 -6.153 1.00 0.00 H HETATM 471 HN3 UNL 1 -3.701 -5.420 -5.376 1.00 0.00 H HETATM 472 HN4 UNL 1 -4.597 -5.130 -3.029 1.00 0.00 H HETATM 473 HN5 UNL 1 -2.027 -3.477 -5.591 1.00 0.00 H HETATM 474 HN6 UNL 1 -0.639 -4.735 -6.608 1.00 0.00 H HETATM 475 HN7 UNL 1 2.777 -5.832 -5.238 1.00 0.00 H HETATM 476 HN8 UNL 1 1.606 -5.427 -8.063 1.00 0.00 H HETATM 477 HN9 UNL 1 3.157 -6.144 -7.588 1.00 0.00 H HETATM 478 HO0 UNL 1 3.291 -3.923 -8.045 1.00 0.00 H HETATM 479 HO1 UNL 1 1.508 -7.821 -6.984 1.00 0.00 H HETATM 480 HO2 UNL 1 2.697 -9.072 -5.525 1.00 0.00 H HETATM 481 HO3 UNL 1 0.457 -6.965 -4.290 1.00 0.00 H HETATM 482 HO4 UNL 1 0.431 -7.944 -3.046 1.00 0.00 H HETATM 483 HO5 UNL 1 -1.130 -10.089 -1.003 1.00 0.00 H HETATM 484 HO6 UNL 1 -1.948 -8.192 0.285 1.00 0.00 H HETATM 485 HO7 UNL 1 -3.016 -8.439 -1.116 1.00 0.00 H HETATM 486 HO8 UNL 1 -2.357 -6.235 -0.679 1.00 0.00 H HETATM 487 HO9 UNL 1 0.538 -7.515 -1.106 1.00 0.00 H HETATM 488 HP0 UNL 1 1.202 -8.233 0.736 1.00 0.00 H HETATM 489 HP1 UNL 1 1.961 -10.168 -1.031 1.00 0.00 H HETATM 490 HP2 UNL 1 3.812 -9.513 -1.072 1.00 0.00 H HETATM 491 HP3 UNL 1 6.370 -9.514 -3.601 1.00 0.00 H HETATM 492 HP4 UNL 1 7.473 -9.889 -1.467 1.00 0.00 H HETATM 493 HP5 UNL 1 5.957 -9.548 -0.580 1.00 0.00 H HETATM 494 HP6 UNL 1 5.910 -11.756 -0.932 1.00 0.00 H HETATM 495 HP7 UNL 1 7.027 -7.596 -1.709 1.00 0.00 H HETATM 496 HP8 UNL 1 6.590 -7.398 -4.531 1.00 0.00 H HETATM 497 HP9 UNL 1 4.602 -6.505 -3.190 1.00 0.00 H HETATM 498 HQ0 UNL 1 6.367 -5.181 -2.265 1.00 0.00 H HETATM 499 HQ1 UNL 1 4.800 -7.514 -0.284 1.00 0.00 H HETATM 500 HQ2 UNL 1 2.912 -6.185 -1.925 1.00 0.00 H HETATM 501 HQ3 UNL 1 1.728 -10.267 -3.680 1.00 0.00 H HETATM 502 HQ4 UNL 1 0.755 -11.859 -2.427 1.00 0.00 H HETATM 503 HQ5 UNL 1 -1.765 -7.076 -5.885 1.00 0.00 H HETATM 504 HQ6 UNL 1 -1.211 -7.342 -7.924 1.00 0.00 H HETATM 505 HQ7 UNL 1 1.974 -1.394 1.820 1.00 0.00 H HETATM 506 HQ8 UNL 1 3.246 -3.013 1.438 1.00 0.00 H HETATM 507 HQ9 UNL 1 0.404 -5.413 4.657 1.00 0.00 H HETATM 508 HR0 UNL 1 0.329 -4.032 6.235 1.00 0.00 H CONECT 1 2 239 240 241 CONECT 2 3 3 4 CONECT 4 5 242 CONECT 5 6 237 243 CONECT 6 7 110 244 CONECT 7 8 CONECT 8 9 108 245 CONECT 9 10 12 246 CONECT 10 11 247 248 CONECT 11 249 CONECT 12 13 CONECT 13 14 103 250 CONECT 14 15 CONECT 15 16 16 17 18 CONECT 17 251 CONECT 18 19 CONECT 19 20 20 21 22 CONECT 21 252 CONECT 22 23 CONECT 23 24 253 254 CONECT 24 25 255 256 CONECT 25 26 27 257 CONECT 26 258 259 260 CONECT 27 28 261 262 CONECT 28 29 263 264 CONECT 29 30 30 265 CONECT 30 31 32 CONECT 31 266 267 268 CONECT 32 33 269 270 CONECT 33 34 271 272 CONECT 34 35 35 273 CONECT 35 36 37 CONECT 36 274 275 276 CONECT 37 38 277 278 CONECT 38 39 279 280 CONECT 39 40 40 281 CONECT 40 41 42 CONECT 41 282 283 284 CONECT 42 43 285 286 CONECT 43 44 287 288 CONECT 44 45 45 289 CONECT 45 46 47 CONECT 46 290 291 292 CONECT 47 48 293 294 CONECT 48 49 295 296 CONECT 49 50 50 297 CONECT 50 51 52 CONECT 51 298 299 300 CONECT 52 53 301 302 CONECT 53 54 303 304 CONECT 54 55 55 305 CONECT 55 56 57 CONECT 56 306 307 308 CONECT 57 58 309 310 CONECT 58 59 311 312 CONECT 59 60 60 313 CONECT 60 61 62 CONECT 61 314 315 316 CONECT 62 63 317 318 CONECT 63 64 319 320 CONECT 64 65 65 321 CONECT 65 66 67 CONECT 66 322 323 324 CONECT 67 68 325 326 CONECT 68 69 327 328 CONECT 69 70 70 329 CONECT 70 71 72 CONECT 71 330 331 332 CONECT 72 73 333 334 CONECT 73 74 335 336 CONECT 74 75 75 337 CONECT 75 76 77 CONECT 76 338 339 340 CONECT 77 78 341 342 CONECT 78 79 343 344 CONECT 79 80 80 345 CONECT 80 81 82 CONECT 81 346 347 348 CONECT 82 83 349 350 CONECT 83 84 351 352 CONECT 84 85 85 353 CONECT 85 86 87 CONECT 86 354 355 356 CONECT 87 88 357 358 CONECT 88 89 359 360 CONECT 89 90 90 361 CONECT 90 91 92 CONECT 91 362 363 364 CONECT 92 93 365 366 CONECT 93 94 367 368 CONECT 94 95 95 369 CONECT 95 96 97 CONECT 96 370 371 372 CONECT 97 98 373 374 CONECT 98 99 375 376 CONECT 99 100 100 377 CONECT 100 101 102 CONECT 101 378 379 380 CONECT 102 381 382 383 CONECT 103 104 108 384 CONECT 104 105 385 CONECT 105 106 107 107 CONECT 106 386 387 388 CONECT 108 109 389 CONECT 109 390 CONECT 110 111 CONECT 111 112 114 391 CONECT 112 113 392 393 CONECT 113 394 CONECT 114 115 237 395 CONECT 115 116 CONECT 116 117 235 396 CONECT 117 118 CONECT 118 119 176 397 CONECT 119 120 398 399 CONECT 120 121 CONECT 121 122 174 400 CONECT 122 123 CONECT 123 124 148 401 CONECT 124 125 402 403 CONECT 125 126 CONECT 126 127 135 404 CONECT 127 128 CONECT 128 129 131 405 CONECT 129 130 406 407 CONECT 130 408 CONECT 131 132 133 409 CONECT 132 410 CONECT 133 134 135 411 CONECT 134 412 CONECT 135 136 413 CONECT 136 137 CONECT 137 138 146 414 CONECT 138 139 CONECT 139 140 142 415 CONECT 140 141 416 417 CONECT 141 418 CONECT 142 143 144 419 CONECT 143 420 CONECT 144 145 146 421 CONECT 145 422 CONECT 146 147 423 CONECT 147 424 CONECT 148 149 150 425 CONECT 149 426 CONECT 150 151 174 427 CONECT 151 152 CONECT 152 153 161 428 CONECT 153 154 CONECT 154 155 157 429 CONECT 155 156 430 431 CONECT 156 432 CONECT 157 158 159 433 CONECT 158 434 CONECT 159 160 161 435 CONECT 160 436 CONECT 161 162 437 CONECT 162 163 CONECT 163 164 172 438 CONECT 164 165 CONECT 165 166 168 439 CONECT 166 167 440 441 CONECT 167 442 CONECT 168 169 170 443 CONECT 169 444 CONECT 170 171 172 445 CONECT 171 446 CONECT 172 173 447 CONECT 173 448 CONECT 174 175 449 CONECT 175 450 CONECT 176 177 178 451 CONECT 177 452 CONECT 178 179 235 453 CONECT 179 180 CONECT 180 181 189 454 CONECT 181 182 CONECT 182 183 185 455 CONECT 183 184 456 457 CONECT 184 458 CONECT 185 186 187 459 CONECT 186 460 CONECT 187 188 189 461 CONECT 188 462 CONECT 189 190 463 CONECT 190 191 CONECT 191 192 200 464 CONECT 192 193 CONECT 193 194 196 465 CONECT 194 195 466 467 CONECT 195 468 CONECT 196 197 198 469 CONECT 197 470 CONECT 198 199 200 471 CONECT 199 472 CONECT 200 201 473 CONECT 201 202 CONECT 202 203 233 474 CONECT 203 204 CONECT 204 205 207 475 CONECT 205 206 476 477 CONECT 206 478 CONECT 207 208 209 479 CONECT 208 480 CONECT 209 210 233 481 CONECT 210 211 CONECT 211 212 231 482 CONECT 212 213 CONECT 213 214 216 483 CONECT 214 215 484 485 CONECT 215 486 CONECT 216 217 218 487 CONECT 217 488 CONECT 218 219 231 489 CONECT 219 220 CONECT 220 221 229 490 CONECT 221 222 CONECT 222 223 225 491 CONECT 223 224 492 493 CONECT 224 494 CONECT 225 226 227 495 CONECT 226 496 CONECT 227 228 229 497 CONECT 228 498 CONECT 229 230 499 CONECT 230 500 CONECT 231 232 501 CONECT 232 502 CONECT 233 234 503 CONECT 234 504 CONECT 235 236 505 CONECT 236 506 CONECT 237 238 507 CONECT 238 508 END SMILES for #<Metabolite:0x00007fdb0c327618>OC[C@H]1O[C@H](OC[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]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O INCHI for #<Metabolite:0x00007fdb0c327618>InChI=1S/C162H270N2O72P2/c1-80(2)35-20-36-81(3)37-21-38-82(4)39-22-40-83(5)41-23-42-84(6)43-24-44-85(7)45-25-46-86(8)47-26-48-87(9)49-27-50-88(10)51-28-52-89(11)53-29-54-90(12)55-30-56-91(13)57-31-58-92(14)59-32-60-93(15)61-33-62-94(16)63-34-64-95(17)65-66-211-237(205,206)236-238(207,208)235-151-112(164-97(19)177)125(190)140(108(77-175)222-151)225-150-111(163-96(18)176)124(189)141(107(76-174)221-150)226-158-139(204)145(230-161-149(132(197)119(184)103(72-170)219-161)234-162-148(131(196)118(183)104(73-171)220-162)233-157-138(203)143(121(186)106(75-173)216-157)228-156-137(202)142(120(185)105(74-172)215-156)227-153-133(198)126(191)113(178)98(67-165)212-153)123(188)110(224-158)78-209-152-136(201)144(229-160-147(130(195)117(182)102(71-169)218-160)232-155-135(200)128(193)115(180)100(69-167)214-155)122(187)109(223-152)79-210-159-146(129(194)116(181)101(70-168)217-159)231-154-134(199)127(192)114(179)99(68-166)213-154/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,95,98-162,165-175,178-204H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-79H2,1-19H3,(H,163,176)(H,164,177)(H,205,206)(H,207,208)/b81-37+,82-39+,83-41+,84-43+,85-45+,86-47+,87-49+,88-51+,89-53+,90-55+,91-57+,92-59+,93-61+,94-63+/t95?,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+,151+,152+,153-,154-,155-,156-,157-,158+,159+,160-,161-,162-/m1/s1 3D Structure for #<Metabolite:0x00007fdb0c327618> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C162H270N2O72P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3459.7949 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3457.700282458 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-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)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-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)-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)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-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](OC[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]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C162H270N2O72P2/c1-80(2)35-20-36-81(3)37-21-38-82(4)39-22-40-83(5)41-23-42-84(6)43-24-44-85(7)45-25-46-86(8)47-26-48-87(9)49-27-50-88(10)51-28-52-89(11)53-29-54-90(12)55-30-56-91(13)57-31-58-92(14)59-32-60-93(15)61-33-62-94(16)63-34-64-95(17)65-66-211-237(205,206)236-238(207,208)235-151-112(164-97(19)177)125(190)140(108(77-175)222-151)225-150-111(163-96(18)176)124(189)141(107(76-174)221-150)226-158-139(204)145(230-161-149(132(197)119(184)103(72-170)219-161)234-162-148(131(196)118(183)104(73-171)220-162)233-157-138(203)143(121(186)106(75-173)216-157)228-156-137(202)142(120(185)105(74-172)215-156)227-153-133(198)126(191)113(178)98(67-165)212-153)123(188)110(224-158)78-209-152-136(201)144(229-160-147(130(195)117(182)102(71-169)218-160)232-155-135(200)128(193)115(180)100(69-167)214-155)122(187)109(223-152)79-210-159-146(129(194)116(181)101(70-168)217-159)231-154-134(199)127(192)114(179)99(68-166)213-154/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,95,98-162,165-175,178-204H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-79H2,1-19H3,(H,163,176)(H,164,177)(H,205,206)(H,207,208)/b81-37+,82-39+,83-41+,84-43+,85-45+,86-47+,87-49+,88-51+,89-53+,90-55+,91-57+,92-59+,93-61+,94-63+/t95?,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+,151+,152+,153-,154-,155-,156-,157-,158+,159+,160-,161-,162-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AALOZWVGCDVETJ-XSNQQLSJSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reactions
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| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0012117 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB028781 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032401 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481369 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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