Showing metabocard for (Mannosyl)6-(N-acetylglucosaminyl)2-diphosphodolichol (MMDBc0047828)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-19 15:44:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2024-04-30 20:31:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0047828 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (Mannosyl)6-(N-acetylglucosaminyl)2-diphosphodolichol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (Mannosyl)6-(N-acetylglucosaminyl)2-diphosphodolichol (Man6GlcNAc2-Dol) is an isoprene-based lipid where an oligosaccharide moiety Man6GlcNAc2 is linked to dolichol lipid via a pyrophosphate linkage. Man6GlcNAc2-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)6-(N-acetylglucosaminyl)2-diphosphodolichol is formed from (Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol via reaction with Dolichyl β-D-mannosyl phosphate. In the next step, one more mannose residue is added to Man6GlcNAc2-Dol via reaction with Dolichyl β-D-mannosyl phosphate. (Adapted from Human Cyc). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fa4e4011bd0>
Mrv0541 02241203422D
183190 0 0 1 0 999 V2000
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M END
3D MOL for #<Metabolite:0x00007fa4e4011bd0>HMDB0012122
RDKit 3D
(Mannosyl)6-(N-acetylglucosaminyl)2-diphosphodolichol
403410 0 0 0 0 0 0 0 0999 V2000
-8.9608 -7.7264 7.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0995 -7.1085 8.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6692 -5.9675 7.8556 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1149 -5.8486 6.4746 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6862 -6.4518 5.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9355 -5.5124 4.3998 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3707 -5.2509 4.1481 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9942 -4.4724 5.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3719 -4.3678 4.9975 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6469 -4.5164 2.9856 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5393 -3.8804 2.4952 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0330 -2.9405 3.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5178 -1.4935 2.7468 P 0 0 0 0 0 5 0 0 0 0 0 0
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M END
3D SDF for #<Metabolite:0x00007fa4e4011bd0>
Mrv0541 02241203422D
183190 0 0 1 0 999 V2000
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23.0423 -10.1947 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.2177 -10.2210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8669 -10.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0160 -9.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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
24.3914 -7.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3651 -6.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1187 -8.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8197 -7.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64.3149 -5.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63.6300 -5.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62.8892 -5.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62.2044 -5.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64.2591 -4.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61.4637 -5.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67.1663 -4.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66.4813 -5.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65.7406 -4.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65.0557 -5.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67.1104 -4.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67.9070 -5.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60.7787 -5.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60.0380 -5.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59.3530 -5.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61.4078 -4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58.6123 -5.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.0584 -6.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49.3735 -6.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.6327 -6.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.9478 -6.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.0025 -5.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.2071 -6.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52.9096 -5.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52.2247 -6.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.4840 -5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.7991 -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
55.7610 -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
53.6504 -6.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55.7051 -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
56.5017 -6.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58.5565 -4.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.5222 -6.6900 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
45.0965 -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
43.6708 -6.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.9301 -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
44.2999 -5.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5044 -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
32.2656 -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
30.8399 -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 -7.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3761 -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
37.9682 -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
38.5973 -5.9872 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
40.0787 -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
3 2 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
7 5 1 0 0 0 0
7 6 1 0 0 0 0
4 8 1 1 0 0 0
1 8 1 0 0 0 0
6 9 1 6 0 0 0
7 10 1 1 0 0 0
5 11 1 1 0 0 0
3 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 23 1 1 0 0 0
14 10 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
12 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 1 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
64 63 1 0 0 0 0
61 65 1 6 0 0 0
62 66 1 1 0 0 0
60 67 1 1 0 0 0
58 56 1 6 0 0 0
69 68 2 0 0 0 0
70 69 1 0 0 0 0
72 71 1 0 0 0 0
73 71 1 0 0 0 0
74 72 1 0 0 0 0
75 73 1 0 0 0 0
76 74 1 0 0 0 0
76 75 1 0 0 0 0
71 77 1 1 0 0 0
79 78 1 0 0 0 0
80 78 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
83 82 1 0 0 0 0
83 77 1 6 0 0 0
75 84 1 1 0 0 0
85 84 1 0 0 0 0
76 34 1 6 0 0 0
74 86 1 1 0 0 0
72 87 1 6 0 0 0
81 88 1 1 0 0 0
79 89 1 6 0 0 0
78 90 1 1 0 0 0
82 91 1 1 0 0 0
92 91 1 0 0 0 0
93 87 1 0 0 0 0
94 93 1 0 0 0 0
95 93 2 0 0 0 0
96 89 1 0 0 0 0
97 96 1 0 0 0 0
98 96 2 0 0 0 0
100 99 2 0 0 0 0
101 99 1 0 0 0 0
102 99 1 0 0 0 0
90 99 1 0 0 0 0
104103 2 0 0 0 0
105103 1 0 0 0 0
106103 1 0 0 0 0
102103 1 0 0 0 0
107106 1 0 0 0 0
108107 1 0 0 0 0
109108 1 0 0 0 0
110109 1 0 0 0 0
111109 1 0 0 0 0
112111 1 0 0 0 0
68112 1 0 0 0 0
114113 2 0 0 0 0
115114 1 0 0 0 0
116115 1 0 0 0 0
117113 1 0 0 0 0
118116 1 0 0 0 0
120119 2 0 0 0 0
121120 1 0 0 0 0
122121 1 0 0 0 0
123119 1 0 0 0 0
113122 1 0 0 0 0
119124 1 0 0 0 0
125118 2 0 0 0 0
126125 1 0 0 0 0
127126 1 0 0 0 0
128118 1 0 0 0 0
129127 1 0 0 0 0
131130 2 0 0 0 0
132131 1 0 0 0 0
133132 1 0 0 0 0
134130 1 0 0 0 0
135133 1 0 0 0 0
137136 2 0 0 0 0
138137 1 0 0 0 0
139138 1 0 0 0 0
140136 1 0 0 0 0
130139 1 0 0 0 0
142141 2 0 0 0 0
143142 1 0 0 0 0
144143 1 0 0 0 0
145141 1 0 0 0 0
136144 1 0 0 0 0
146129 2 0 0 0 0
147146 1 0 0 0 0
148147 1 0 0 0 0
149129 1 0 0 0 0
141148 1 0 0 0 0
150135 2 0 0 0 0
151150 1 0 0 0 0
152151 1 0 0 0 0
153135 1 0 0 0 0
154152 1 0 0 0 0
155154 2 0 0 0 0
156155 1 0 0 0 0
157156 1 0 0 0 0
158154 1 0 0 0 0
159157 1 0 0 0 0
161160 2 0 0 0 0
162161 1 0 0 0 0
163162 1 0 0 0 0
164160 1 0 0 0 0
165163 1 0 0 0 0
167166 2 0 0 0 0
168167 1 0 0 0 0
169168 1 0 0 0 0
170166 1 0 0 0 0
160169 1 0 0 0 0
172171 2 0 0 0 0
173172 1 0 0 0 0
174173 1 0 0 0 0
175171 1 0 0 0 0
166174 1 0 0 0 0
176159 2 0 0 0 0
177176 1 0 0 0 0
178177 1 0 0 0 0
179159 1 0 0 0 0
171178 1 0 0 0 0
180165 2 0 0 0 0
181180 1 0 0 0 0
182181 1 0 0 0 0
183165 1 0 0 0 0
69182 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0047828
> <DATABASE_NAME>
MIME
> <SMILES>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[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]2O)[C@@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C132H220N2O47P2/c1-75(2)35-20-36-76(3)37-21-38-77(4)39-22-40-78(5)41-23-42-79(6)43-24-44-80(7)45-25-46-81(8)47-26-48-82(9)49-27-50-83(10)51-28-52-84(11)53-29-54-85(12)55-30-56-86(13)57-31-58-87(14)59-32-60-88(15)61-33-62-89(16)63-34-64-90(17)65-66-165-182(160,161)181-183(162,163)180-126-102(134-92(19)143)110(151)119(99(73-141)172-126)174-125-101(133-91(18)142)109(150)120(98(72-140)171-125)175-130-118(159)122(108(149)100(173-130)74-164-127-117(158)121(107(148)97(71-139)166-127)176-128-115(156)111(152)103(144)93(67-135)167-128)177-131-124(114(155)106(147)95(69-137)169-131)179-132-123(113(154)105(146)96(70-138)170-132)178-129-116(157)112(153)104(145)94(68-136)168-129/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,90,93-132,135-141,144-159H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-74H2,1-19H3,(H,133,142)(H,134,143)(H,160,161)(H,162,163)/b76-37+,77-39+,78-41+,79-43+,80-45+,81-47+,82-49+,83-51+,84-53+,85-55+,86-57+,87-59+,88-61+,89-63+/t90?,93-,94-,95-,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-/m1/s1
> <INCHI_KEY>
IOYSGTVJJKIUCN-MGGUUVKLSA-N
> <FORMULA>
C132H220N2O47P2
> <MOLECULAR_WEIGHT>
2649.0919
> <EXACT_MASS>
2647.436165308
> <JCHEM_ACCEPTOR_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
293.25384801755513
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
27
> <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)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(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}-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>
4.83
> <JCHEM_LOGP>
10.434769323333338
> <ALOGPS_LOGS>
-5.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1717817363758014
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953207602185
> <JCHEM_PKA_STRONGEST_BASIC>
-3.947694785894586
> <JCHEM_POLAR_SURFACE_AREA>
764.2300000000005
> <JCHEM_REFRACTIVITY>
686.7084000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
77
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.23e-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)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(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}-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:0x00007fa4e4011bd0>HMDB0012122
RDKit 3D
(Mannosyl)6-(N-acetylglucosaminyl)2-diphosphodolichol
403410 0 0 0 0 0 0 0 0999 V2000
-8.9608 -7.7264 7.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0995 -7.1085 8.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7094 -7.1931 9.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9381 -6.5642 7.9903 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6692 -5.9675 7.8556 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1149 -5.8486 6.4746 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6862 -6.4518 5.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9355 -5.5124 4.3998 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3707 -5.2509 4.1481 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9942 -4.4724 5.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3719 -4.3678 4.9975 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6469 -4.5164 2.9856 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5393 -3.8804 2.4952 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0330 -2.9405 3.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5178 -1.4935 2.7468 P 0 0 0 0 0 5 0 0 0 0 0 0
-5.6434 -1.3481 1.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9157 -1.2790 3.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3181 -0.1247 3.4136 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6899 1.2670 2.6173 P 0 0 0 0 0 5 0 0 0 0 0 0
-5.6663 0.8230 1.1423 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8259 2.4740 2.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1401 1.6687 3.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8996 3.0156 3.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4143 3.2968 3.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0938 4.7020 3.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7730 5.2472 5.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0352 5.7057 2.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9402 5.4943 1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0616 6.5393 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 7.4292 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1483 7.4682 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4106 8.4551 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4715 8.5442 -1.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5516 7.2957 -2.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6979 6.7822 -3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9522 7.5309 -2.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8543 5.5183 -3.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5612 5.6691 -5.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8443 4.4247 -5.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5219 3.9590 -6.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7125 4.8710 -7.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9373 2.6156 -7.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8187 1.7022 -7.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2470 0.3083 -8.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0909 -0.3190 -9.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4580 0.2922 -10.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4729 -1.8298 -9.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3174 -2.6009 -9.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 -4.0498 -9.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0851 -4.9442 -9.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2735 -4.5977 -8.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 -6.3900 -9.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5900 -7.2137 -8.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5359 -6.6520 -7.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0243 0.8200 8.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6014 0.7500 8.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4457 0.2678 7.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8272 1.8686 7.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2392 5.4199 8.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6167 4.0590 9.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9604 2.9070 8.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6298 4.4037 8.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7279 4.3994 6.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1465 6.6923 6.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4466 0.5806 6.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2412 2.0490 8.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5020 0.9830 8.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7571 2.6276 8.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3699 2.6374 5.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1719 3.3190 4.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8713 0.6573 3.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6426 2.9469 3.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3968 -0.9223 4.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2998 -1.0650 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2971 -3.0353 3.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0657 -4.5563 2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5357 -4.3306 5.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3336 -2.3175 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2553 -4.1097 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7245 -2.1500 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2896 -0.9629 0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6717 1.9810 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0666 -0.4306 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5513 -0.8199 -1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7830 1.0166 -3.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8111 2.5028 -4.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1693 3.7567 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7542 2.7818 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9835 -0.8025 9.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5340 -2.0827 8.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1927 -3.9217 7.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4678 -5.2217 10.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
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182402 1 6
183403 1 0
M END
PDB for #<Metabolite:0x00007fa4e4011bd0>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 24.719 -16.458 0.000 0.00 0.00 O+0 HETATM 2 O UNK 0 24.720 -19.538 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 24.720 -21.078 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 23.386 -18.768 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 23.386 -21.848 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 22.052 -19.538 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 22.052 -21.078 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 23.386 -17.228 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 20.718 -18.768 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 20.718 -21.848 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 23.386 -23.388 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 26.053 -21.848 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 19.385 -19.538 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 19.385 -21.078 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 18.051 -18.768 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 18.051 -21.848 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 16.717 -19.538 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 16.717 -21.078 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 18.051 -17.228 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 19.384 -16.458 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 15.384 -18.768 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 15.384 -21.848 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 18.051 -23.388 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 28.723 -23.383 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 30.058 -24.150 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 27.391 -24.155 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 30.061 -25.690 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 27.394 -25.695 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 28.729 -26.463 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 26.056 -23.388 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 26.061 -26.468 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 28.732 -28.003 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 31.396 -26.458 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 31.391 -23.378 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 26.064 -28.010 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 27.400 -28.776 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 24.733 -28.783 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 27.404 -30.316 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 24.737 -30.323 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 26.072 -31.090 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 23.397 -28.017 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 23.393 -26.477 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 23.405 -31.096 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 26.076 -32.630 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 28.739 -31.083 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 27.396 -33.387 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 28.733 -32.623 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 27.390 -34.927 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 30.063 -33.398 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 28.720 -35.703 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 30.057 -34.938 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 26.053 -35.692 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 24.723 -34.916 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 28.714 -37.243 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 31.388 -35.714 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 31.400 -32.634 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 32.745 -34.937 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 32.738 -33.397 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 34.083 -35.701 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 34.068 -32.621 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 35.413 -34.924 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 35.405 -33.384 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 34.091 -37.241 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 32.761 -38.017 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 36.750 -35.688 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 36.735 -32.608 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 34.060 -31.081 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 49.554 -14.969 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 50.863 -14.157 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 50.814 -12.618 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 36.000 -23.064 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 35.322 -24.447 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 35.141 -21.786 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 33.786 -24.552 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 33.605 -21.890 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 32.927 -23.273 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 37.536 -22.960 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 42.245 -22.700 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 41.567 -24.082 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 41.388 -21.421 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 40.030 -24.186 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 39.851 -21.524 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 39.173 -22.907 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 32.746 -20.612 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 33.424 -19.229 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 33.108 -25.935 0.000 0.00 0.00 O+0 HETATM 87 N UNK 0 36.181 -25.725 0.000 0.00 0.00 N+0 HETATM 88 O UNK 0 39.351 -25.568 0.000 0.00 0.00 O+0 HETATM 89 N UNK 0 42.424 -25.361 0.000 0.00 0.00 N+0 HETATM 90 O UNK 0 43.692 -22.654 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 38.994 -20.245 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 39.672 -18.863 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 35.503 -27.108 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 36.362 -28.387 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 33.967 -27.213 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 41.746 -26.744 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 42.603 -28.023 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 40.209 -26.847 0.000 0.00 0.00 O+0 HETATM 99 P UNK 0 44.419 -21.296 0.000 0.00 0.00 P+0 HETATM 100 O UNK 0 45.777 -22.023 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 45.146 -19.939 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 43.062 -20.569 0.000 0.00 0.00 O+0 HETATM 103 P UNK 0 43.012 -19.030 0.000 0.00 0.00 P+0 HETATM 104 O UNK 0 41.473 -19.079 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 44.552 -18.981 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 42.963 -17.491 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 44.272 -16.679 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 44.222 -15.139 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 45.531 -14.327 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 45.482 -12.788 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 46.888 -15.054 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 48.197 -14.242 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 120.054 -9.463 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 118.776 -10.322 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 117.393 -9.644 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 116.115 -10.502 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 119.950 -7.927 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 114.732 -9.824 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 125.377 -9.102 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 124.098 -9.961 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 122.716 -9.283 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 121.437 -10.141 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 125.273 -7.566 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 126.760 -9.780 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 113.454 -10.683 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 112.071 -10.005 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 110.792 -10.863 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 114.628 -8.288 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 109.410 -10.185 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 93.442 -11.269 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 92.164 -12.127 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 90.781 -11.449 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 89.503 -12.307 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 93.338 -9.732 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 88.120 -11.630 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 98.765 -10.907 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 97.486 -11.766 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 96.103 -11.088 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 94.825 -11.946 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 98.661 -9.371 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 104.087 -10.546 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 102.809 -11.405 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 101.426 -10.727 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 100.147 -11.585 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 103.983 -9.010 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 108.131 -11.044 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 106.748 -10.366 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 105.470 -11.224 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 109.305 -8.649 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 86.841 -12.488 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 85.459 -11.810 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 84.180 -12.669 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 88.016 -10.093 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 82.797 -11.991 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 81.519 -12.849 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 80.136 -12.171 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 78.858 -13.030 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 82.693 -10.454 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 77.475 -12.352 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 61.508 -13.435 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 60.229 -14.293 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 58.846 -13.615 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 57.568 -14.474 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 61.403 -11.898 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 56.185 -13.796 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 66.830 -13.074 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 65.552 -13.932 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 64.169 -13.254 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 62.890 -14.113 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 66.726 -11.537 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 72.153 -12.713 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 70.874 -13.571 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 69.491 -12.893 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 68.213 -13.752 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 72.048 -11.176 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 76.197 -13.210 0.000 0.00 0.00 C+0 HETATM 177 C UNK 0 74.814 -12.532 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 73.535 -13.391 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 77.371 -10.815 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 54.907 -14.654 0.000 0.00 0.00 C+0 HETATM 181 C UNK 0 53.524 -13.976 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 52.246 -14.835 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 56.081 -12.259 0.000 0.00 0.00 C+0 CONECT 1 8 CONECT 2 3 4 CONECT 3 2 5 12 CONECT 4 2 6 8 CONECT 5 3 7 11 CONECT 6 4 7 9 CONECT 7 5 6 10 CONECT 8 4 1 CONECT 9 6 CONECT 10 7 14 CONECT 11 5 CONECT 12 3 30 CONECT 13 14 15 CONECT 14 13 16 10 CONECT 15 13 17 19 CONECT 16 14 18 23 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 16 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 12 CONECT 31 28 CONECT 32 29 36 CONECT 33 27 CONECT 34 25 76 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 58 CONECT 57 58 59 CONECT 58 57 60 56 CONECT 59 57 61 63 CONECT 60 58 62 67 CONECT 61 59 62 65 CONECT 62 60 61 66 CONECT 63 59 64 CONECT 64 63 CONECT 65 61 CONECT 66 62 CONECT 67 60 CONECT 68 69 112 CONECT 69 68 70 182 CONECT 70 69 CONECT 71 72 73 77 CONECT 72 71 74 87 CONECT 73 71 75 CONECT 74 72 76 86 CONECT 75 73 76 84 CONECT 76 74 75 34 CONECT 77 71 83 CONECT 78 79 80 90 CONECT 79 78 81 89 CONECT 80 78 82 CONECT 81 79 83 88 CONECT 82 80 83 91 CONECT 83 81 82 77 CONECT 84 75 85 CONECT 85 84 CONECT 86 74 CONECT 87 72 93 CONECT 88 81 CONECT 89 79 96 CONECT 90 78 99 CONECT 91 82 92 CONECT 92 91 CONECT 93 87 94 95 CONECT 94 93 CONECT 95 93 CONECT 96 89 97 98 CONECT 97 96 CONECT 98 96 CONECT 99 100 101 102 90 CONECT 100 99 CONECT 101 99 CONECT 102 99 103 CONECT 103 104 105 106 102 CONECT 104 103 CONECT 105 103 CONECT 106 103 107 CONECT 107 106 108 CONECT 108 107 109 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 112 CONECT 112 111 68 CONECT 113 114 117 122 CONECT 114 113 115 CONECT 115 114 116 CONECT 116 115 118 CONECT 117 113 CONECT 118 116 125 128 CONECT 119 120 123 124 CONECT 120 119 121 CONECT 121 120 122 CONECT 122 121 113 CONECT 123 119 CONECT 124 119 CONECT 125 118 126 CONECT 126 125 127 CONECT 127 126 129 CONECT 128 118 CONECT 129 127 146 149 CONECT 130 131 134 139 CONECT 131 130 132 CONECT 132 131 133 CONECT 133 132 135 CONECT 134 130 CONECT 135 133 150 153 CONECT 136 137 140 144 CONECT 137 136 138 CONECT 138 137 139 CONECT 139 138 130 CONECT 140 136 CONECT 141 142 145 148 CONECT 142 141 143 CONECT 143 142 144 CONECT 144 143 136 CONECT 145 141 CONECT 146 129 147 CONECT 147 146 148 CONECT 148 147 141 CONECT 149 129 CONECT 150 135 151 CONECT 151 150 152 CONECT 152 151 154 CONECT 153 135 CONECT 154 152 155 158 CONECT 155 154 156 CONECT 156 155 157 CONECT 157 156 159 CONECT 158 154 CONECT 159 157 176 179 CONECT 160 161 164 169 CONECT 161 160 162 CONECT 162 161 163 CONECT 163 162 165 CONECT 164 160 CONECT 165 163 180 183 CONECT 166 167 170 174 CONECT 167 166 168 CONECT 168 167 169 CONECT 169 168 160 CONECT 170 166 CONECT 171 172 175 178 CONECT 172 171 173 CONECT 173 172 174 CONECT 174 173 166 CONECT 175 171 CONECT 176 159 177 CONECT 177 176 178 CONECT 178 177 171 CONECT 179 159 CONECT 180 165 181 CONECT 181 180 182 CONECT 182 181 69 CONECT 183 165 MASTER 0 0 0 0 0 0 0 0 183 0 380 0 END 3D PDB for #<Metabolite:0x00007fa4e4011bd0>COMPND HMDB0012122 HETATM 1 C1 UNL 1 -8.961 -7.726 7.036 1.00 0.00 C HETATM 2 C2 UNL 1 -8.100 -7.108 8.124 1.00 0.00 C HETATM 3 O1 UNL 1 -8.709 -7.193 9.357 1.00 0.00 O HETATM 4 N1 UNL 1 -6.938 -6.564 7.990 1.00 0.00 N HETATM 5 C3 UNL 1 -5.669 -5.968 7.856 1.00 0.00 C HETATM 6 C4 UNL 1 -5.115 -5.849 6.475 1.00 0.00 C HETATM 7 O2 UNL 1 -5.686 -6.452 5.431 1.00 0.00 O HETATM 8 C5 UNL 1 -5.936 -5.512 4.400 1.00 0.00 C HETATM 9 C6 UNL 1 -7.371 -5.251 4.148 1.00 0.00 C HETATM 10 C7 UNL 1 -7.994 -4.472 5.323 1.00 0.00 C HETATM 11 O3 UNL 1 -9.372 -4.368 4.998 1.00 0.00 O HETATM 12 O4 UNL 1 -7.647 -4.516 2.986 1.00 0.00 O HETATM 13 C8 UNL 1 -6.539 -3.880 2.495 1.00 0.00 C HETATM 14 O5 UNL 1 -6.033 -2.940 3.314 1.00 0.00 O HETATM 15 P1 UNL 1 -5.518 -1.494 2.747 1.00 0.00 P HETATM 16 O6 UNL 1 -5.643 -1.348 1.248 1.00 0.00 O HETATM 17 O7 UNL 1 -3.916 -1.279 3.271 1.00 0.00 O HETATM 18 O8 UNL 1 -6.318 -0.125 3.414 1.00 0.00 O HETATM 19 P2 UNL 1 -5.690 1.267 2.617 1.00 0.00 P HETATM 20 O9 UNL 1 -5.666 0.823 1.142 1.00 0.00 O HETATM 21 O10 UNL 1 -6.826 2.474 2.721 1.00 0.00 O HETATM 22 O11 UNL 1 -4.140 1.669 3.015 1.00 0.00 O HETATM 23 C9 UNL 1 -3.900 3.016 3.258 1.00 0.00 C HETATM 24 C10 UNL 1 -2.414 3.297 3.492 1.00 0.00 C HETATM 25 C11 UNL 1 -2.094 4.702 3.831 1.00 0.00 C HETATM 26 C12 UNL 1 -2.773 5.247 5.060 1.00 0.00 C HETATM 27 C13 UNL 1 -2.035 5.706 2.744 1.00 0.00 C HETATM 28 C14 UNL 1 -0.940 5.494 1.696 1.00 0.00 C HETATM 29 C15 UNL 1 -1.062 6.539 0.661 1.00 0.00 C HETATM 30 C16 UNL 1 -0.130 7.429 0.389 1.00 0.00 C HETATM 31 C17 UNL 1 1.148 7.468 1.114 1.00 0.00 C HETATM 32 C18 UNL 1 -0.411 8.455 -0.655 1.00 0.00 C HETATM 33 C19 UNL 1 0.471 8.544 -1.821 1.00 0.00 C HETATM 34 C20 UNL 1 0.552 7.296 -2.635 1.00 0.00 C HETATM 35 C21 UNL 1 1.698 6.782 -3.025 1.00 0.00 C HETATM 36 C22 UNL 1 2.952 7.531 -2.610 1.00 0.00 C HETATM 37 C23 UNL 1 1.854 5.518 -3.804 1.00 0.00 C HETATM 38 C24 UNL 1 2.561 5.669 -5.115 1.00 0.00 C HETATM 39 C25 UNL 1 2.844 4.425 -5.793 1.00 0.00 C HETATM 40 C26 UNL 1 2.522 3.959 -6.987 1.00 0.00 C HETATM 41 C27 UNL 1 1.713 4.871 -7.847 1.00 0.00 C HETATM 42 C28 UNL 1 2.937 2.616 -7.431 1.00 0.00 C HETATM 43 C29 UNL 1 1.819 1.702 -7.846 1.00 0.00 C HETATM 44 C30 UNL 1 2.247 0.308 -8.131 1.00 0.00 C HETATM 45 C31 UNL 1 2.091 -0.319 -9.254 1.00 0.00 C HETATM 46 C32 UNL 1 1.458 0.292 -10.441 1.00 0.00 C HETATM 47 C33 UNL 1 2.473 -1.830 -9.258 1.00 0.00 C HETATM 48 C34 UNL 1 1.317 -2.601 -9.699 1.00 0.00 C HETATM 49 C35 UNL 1 1.241 -4.050 -9.733 1.00 0.00 C HETATM 50 C36 UNL 1 2.085 -4.944 -9.200 1.00 0.00 C HETATM 51 C37 UNL 1 3.273 -4.598 -8.471 1.00 0.00 C HETATM 52 C38 UNL 1 1.750 -6.390 -9.403 1.00 0.00 C HETATM 53 C39 UNL 1 1.590 -7.214 -8.156 1.00 0.00 C HETATM 54 C40 UNL 1 0.536 -6.652 -7.256 1.00 0.00 C HETATM 55 C41 UNL 1 0.689 -6.556 -5.966 1.00 0.00 C HETATM 56 C42 UNL 1 1.866 -6.974 -5.249 1.00 0.00 C HETATM 57 C43 UNL 1 -0.411 -5.780 -5.197 1.00 0.00 C HETATM 58 C44 UNL 1 0.410 -4.640 -4.665 1.00 0.00 C HETATM 59 C45 UNL 1 -0.262 -3.477 -4.078 1.00 0.00 C HETATM 60 C46 UNL 1 -0.243 -2.416 -4.886 1.00 0.00 C HETATM 61 C47 UNL 1 0.430 -2.605 -6.244 1.00 0.00 C HETATM 62 C48 UNL 1 -0.714 -1.038 -4.631 1.00 0.00 C HETATM 63 C49 UNL 1 0.616 -0.193 -4.856 1.00 0.00 C HETATM 64 C50 UNL 1 1.485 -0.604 -3.697 1.00 0.00 C HETATM 65 C51 UNL 1 2.377 0.229 -3.195 1.00 0.00 C HETATM 66 C52 UNL 1 2.561 1.571 -3.817 1.00 0.00 C HETATM 67 C53 UNL 1 3.109 -0.042 -1.966 1.00 0.00 C HETATM 68 C54 UNL 1 4.598 -0.070 -2.001 1.00 0.00 C HETATM 69 C55 UNL 1 5.001 -0.274 -0.537 1.00 0.00 C HETATM 70 C56 UNL 1 5.989 0.407 0.010 1.00 0.00 C HETATM 71 C57 UNL 1 6.756 1.403 -0.746 1.00 0.00 C HETATM 72 C58 UNL 1 6.226 0.099 1.466 1.00 0.00 C HETATM 73 C59 UNL 1 7.525 -0.791 1.396 1.00 0.00 C HETATM 74 C60 UNL 1 7.034 -1.930 0.528 1.00 0.00 C HETATM 75 C61 UNL 1 6.920 -3.147 1.008 1.00 0.00 C HETATM 76 C62 UNL 1 7.284 -3.469 2.413 1.00 0.00 C HETATM 77 C63 UNL 1 6.195 -4.140 0.194 1.00 0.00 C HETATM 78 C64 UNL 1 6.886 -5.311 -0.346 1.00 0.00 C HETATM 79 C65 UNL 1 7.991 -4.939 -1.282 1.00 0.00 C HETATM 80 C66 UNL 1 7.886 -5.050 -2.571 1.00 0.00 C HETATM 81 C67 UNL 1 6.550 -5.598 -3.065 1.00 0.00 C HETATM 82 C68 UNL 1 8.855 -4.734 -3.620 1.00 0.00 C HETATM 83 C69 UNL 1 10.178 -4.228 -3.259 1.00 0.00 C HETATM 84 C70 UNL 1 10.231 -2.955 -2.496 1.00 0.00 C HETATM 85 C71 UNL 1 10.889 -2.797 -1.397 1.00 0.00 C HETATM 86 C72 UNL 1 11.675 -3.930 -0.793 1.00 0.00 C HETATM 87 C73 UNL 1 10.945 -1.513 -0.633 1.00 0.00 C HETATM 88 C74 UNL 1 10.282 -0.335 -1.191 1.00 0.00 C HETATM 89 C75 UNL 1 11.025 0.228 -2.413 1.00 0.00 C HETATM 90 C76 UNL 1 11.433 1.461 -2.349 1.00 0.00 C HETATM 91 C77 UNL 1 11.208 2.296 -1.146 1.00 0.00 C HETATM 92 C78 UNL 1 12.231 2.089 -3.494 1.00 0.00 C HETATM 93 C79 UNL 1 11.469 3.234 -4.111 1.00 0.00 C HETATM 94 C80 UNL 1 10.328 2.783 -4.902 1.00 0.00 C HETATM 95 C81 UNL 1 9.053 2.852 -4.688 1.00 0.00 C HETATM 96 C82 UNL 1 8.542 3.469 -3.454 1.00 0.00 C HETATM 97 C83 UNL 1 8.090 2.457 -5.766 1.00 0.00 C HETATM 98 C84 UNL 1 7.424 1.115 -5.363 1.00 0.00 C HETATM 99 C85 UNL 1 8.565 0.127 -5.313 1.00 0.00 C HETATM 100 C86 UNL 1 8.616 -0.888 -6.121 1.00 0.00 C HETATM 101 C87 UNL 1 9.760 -1.839 -6.041 1.00 0.00 C HETATM 102 C88 UNL 1 7.549 -1.144 -7.138 1.00 0.00 C HETATM 103 C89 UNL 1 -5.563 -5.003 2.042 1.00 0.00 C HETATM 104 N2 UNL 1 -6.320 -5.720 1.002 1.00 0.00 N HETATM 105 C90 UNL 1 -6.446 -5.315 -0.302 1.00 0.00 C HETATM 106 C91 UNL 1 -7.032 -5.676 -1.528 1.00 0.00 C HETATM 107 O12 UNL 1 -5.728 -4.105 -0.423 1.00 0.00 O HETATM 108 C92 UNL 1 -5.229 -5.923 3.145 1.00 0.00 C HETATM 109 O13 UNL 1 -3.842 -6.019 3.374 1.00 0.00 O HETATM 110 O14 UNL 1 -3.733 -6.062 6.619 1.00 0.00 O HETATM 111 C93 UNL 1 -3.182 -5.087 7.464 1.00 0.00 C HETATM 112 C94 UNL 1 -2.096 -5.745 8.318 1.00 0.00 C HETATM 113 O15 UNL 1 -1.138 -6.310 7.461 1.00 0.00 O HETATM 114 C95 UNL 1 -4.050 -4.166 8.201 1.00 0.00 C HETATM 115 O16 UNL 1 -3.932 -2.873 7.680 1.00 0.00 O HETATM 116 C96 UNL 1 -3.656 -1.916 8.661 1.00 0.00 C HETATM 117 O17 UNL 1 -4.771 -1.098 8.671 1.00 0.00 O HETATM 118 C97 UNL 1 -4.595 0.188 8.225 1.00 0.00 C HETATM 119 C98 UNL 1 -5.915 0.816 7.937 1.00 0.00 C HETATM 120 O18 UNL 1 -5.848 2.142 7.533 1.00 0.00 O HETATM 121 C99 UNL 1 -7.101 2.714 7.304 1.00 0.00 C HETATM 122 O19 UNL 1 -7.342 3.684 8.237 1.00 0.00 O HETATM 123 CA0 UNL 1 -8.456 4.441 8.068 1.00 0.00 C HETATM 124 CA1 UNL 1 -9.710 3.947 8.738 1.00 0.00 C HETATM 125 O20 UNL 1 -10.750 4.819 8.416 1.00 0.00 O HETATM 126 CA2 UNL 1 -8.817 4.857 6.681 1.00 0.00 C HETATM 127 O21 UNL 1 -9.039 6.257 6.614 1.00 0.00 O HETATM 128 CA3 UNL 1 -7.684 4.578 5.677 1.00 0.00 C HETATM 129 O22 UNL 1 -8.212 4.683 4.411 1.00 0.00 O HETATM 130 CA4 UNL 1 -7.875 5.814 3.683 1.00 0.00 C HETATM 131 O23 UNL 1 -6.836 5.405 2.810 1.00 0.00 O HETATM 132 CA5 UNL 1 -7.209 5.411 1.499 1.00 0.00 C HETATM 133 CA6 UNL 1 -6.191 5.012 0.504 1.00 0.00 C HETATM 134 O24 UNL 1 -5.098 5.893 0.455 1.00 0.00 O HETATM 135 CA7 UNL 1 -7.598 6.872 1.123 1.00 0.00 C HETATM 136 O25 UNL 1 -7.676 6.881 -0.254 1.00 0.00 O HETATM 137 CA8 UNL 1 -8.959 7.046 1.720 1.00 0.00 C HETATM 138 O26 UNL 1 -9.367 8.378 1.797 1.00 0.00 O HETATM 139 CA9 UNL 1 -9.089 6.313 3.009 1.00 0.00 C HETATM 140 O27 UNL 1 -9.759 7.212 3.870 1.00 0.00 O HETATM 141 CB0 UNL 1 -7.294 3.142 5.881 1.00 0.00 C HETATM 142 O28 UNL 1 -8.298 2.346 5.275 1.00 0.00 O HETATM 143 CB1 UNL 1 -3.809 0.093 6.913 1.00 0.00 C HETATM 144 O29 UNL 1 -3.901 1.344 6.314 1.00 0.00 O HETATM 145 CB2 UNL 1 -2.370 -0.287 7.250 1.00 0.00 C HETATM 146 O30 UNL 1 -1.595 -0.720 6.203 1.00 0.00 O HETATM 147 CB3 UNL 1 -0.649 0.167 5.749 1.00 0.00 C HETATM 148 O31 UNL 1 0.537 -0.174 6.534 1.00 0.00 O HETATM 149 CB4 UNL 1 1.390 0.922 6.527 1.00 0.00 C HETATM 150 CB5 UNL 1 1.267 1.634 7.853 1.00 0.00 C HETATM 151 O32 UNL 1 2.154 2.718 7.842 1.00 0.00 O HETATM 152 CB6 UNL 1 1.121 1.909 5.413 1.00 0.00 C HETATM 153 O33 UNL 1 2.321 2.614 5.215 1.00 0.00 O HETATM 154 CB7 UNL 1 0.866 1.157 4.144 1.00 0.00 C HETATM 155 O34 UNL 1 0.476 1.991 3.150 1.00 0.00 O HETATM 156 CB8 UNL 1 -0.190 0.055 4.374 1.00 0.00 C HETATM 157 O35 UNL 1 -1.141 0.034 3.388 1.00 0.00 O HETATM 158 CB9 UNL 1 -0.838 -0.885 2.434 1.00 0.00 C HETATM 159 O36 UNL 1 -1.292 -2.173 2.876 1.00 0.00 O HETATM 160 CC0 UNL 1 -0.468 -3.152 2.391 1.00 0.00 C HETATM 161 CC1 UNL 1 0.522 -3.717 3.377 1.00 0.00 C HETATM 162 O37 UNL 1 -0.113 -4.294 4.481 1.00 0.00 O HETATM 163 CC2 UNL 1 0.317 -2.693 1.174 1.00 0.00 C HETATM 164 O38 UNL 1 0.572 -3.882 0.424 1.00 0.00 O HETATM 165 CC3 UNL 1 -0.477 -1.817 0.259 1.00 0.00 C HETATM 166 O39 UNL 1 0.293 -1.346 -0.752 1.00 0.00 O HETATM 167 CC4 UNL 1 -1.209 -0.682 1.048 1.00 0.00 C HETATM 168 O40 UNL 1 -0.998 0.542 0.506 1.00 0.00 O HETATM 169 CC5 UNL 1 -1.694 0.926 -0.606 1.00 0.00 C HETATM 170 O41 UNL 1 -3.030 1.427 -0.247 1.00 0.00 O HETATM 171 CC6 UNL 1 -3.764 1.329 -1.419 1.00 0.00 C HETATM 172 CC7 UNL 1 -4.280 -0.025 -1.785 1.00 0.00 C HETATM 173 O42 UNL 1 -4.928 0.160 -3.056 1.00 0.00 O HETATM 174 CC8 UNL 1 -3.093 1.875 -2.655 1.00 0.00 C HETATM 175 O43 UNL 1 -3.978 2.649 -3.429 1.00 0.00 O HETATM 176 CC9 UNL 1 -1.876 2.682 -2.364 1.00 0.00 C HETATM 177 O44 UNL 1 -1.103 2.739 -3.526 1.00 0.00 O HETATM 178 CD0 UNL 1 -1.060 2.106 -1.224 1.00 0.00 C HETATM 179 O45 UNL 1 0.267 1.897 -1.578 1.00 0.00 O HETATM 180 CD1 UNL 1 -2.346 -1.256 8.399 1.00 0.00 C HETATM 181 O46 UNL 1 -1.383 -2.231 8.076 1.00 0.00 O HETATM 182 CD2 UNL 1 -5.531 -4.519 8.359 1.00 0.00 C HETATM 183 O47 UNL 1 -5.901 -4.509 9.679 1.00 0.00 O HETATM 184 H1 UNL 1 -9.985 -7.799 7.329 1.00 0.00 H HETATM 185 H2 UNL 1 -8.477 -8.673 6.778 1.00 0.00 H HETATM 186 H3 UNL 1 -8.899 -7.113 6.078 1.00 0.00 H HETATM 187 H4 UNL 1 -7.000 -6.053 9.258 1.00 0.00 H HETATM 188 H5 UNL 1 -4.962 -6.587 8.494 1.00 0.00 H HETATM 189 H6 UNL 1 -5.188 -4.701 6.226 1.00 0.00 H HETATM 190 H7 UNL 1 -5.497 -4.540 4.735 1.00 0.00 H HETATM 191 H8 UNL 1 -7.936 -6.202 4.078 1.00 0.00 H HETATM 192 H9 UNL 1 -7.876 -4.992 6.264 1.00 0.00 H HETATM 193 H10 UNL 1 -7.545 -3.453 5.373 1.00 0.00 H HETATM 194 H11 UNL 1 -9.390 -3.731 4.249 1.00 0.00 H HETATM 195 H12 UNL 1 -6.795 -3.394 1.529 1.00 0.00 H HETATM 196 H13 UNL 1 -3.815 -0.472 3.795 1.00 0.00 H HETATM 197 H14 UNL 1 -7.688 2.253 2.309 1.00 0.00 H HETATM 198 H15 UNL 1 -4.133 3.530 2.307 1.00 0.00 H HETATM 199 H16 UNL 1 -4.519 3.485 4.022 1.00 0.00 H HETATM 200 H17 UNL 1 -1.889 3.129 2.476 1.00 0.00 H HETATM 201 H18 UNL 1 -2.008 2.518 4.134 1.00 0.00 H HETATM 202 H19 UNL 1 -0.975 4.633 4.181 1.00 0.00 H HETATM 203 H20 UNL 1 -2.396 6.317 5.150 1.00 0.00 H HETATM 204 H21 UNL 1 -2.504 4.737 5.977 1.00 0.00 H HETATM 205 H22 UNL 1 -3.874 5.393 4.893 1.00 0.00 H HETATM 206 H23 UNL 1 -3.012 5.742 2.157 1.00 0.00 H HETATM 207 H24 UNL 1 -1.872 6.718 3.156 1.00 0.00 H HETATM 208 H25 UNL 1 -1.076 4.501 1.232 1.00 0.00 H HETATM 209 H26 UNL 1 0.054 5.460 2.189 1.00 0.00 H HETATM 210 H27 UNL 1 -2.006 6.551 0.097 1.00 0.00 H HETATM 211 H28 UNL 1 1.899 8.105 0.567 1.00 0.00 H HETATM 212 H29 UNL 1 1.540 6.445 1.257 1.00 0.00 H HETATM 213 H30 UNL 1 1.064 7.942 2.110 1.00 0.00 H HETATM 214 H31 UNL 1 -0.354 9.457 -0.103 1.00 0.00 H HETATM 215 H32 UNL 1 -1.495 8.397 -0.942 1.00 0.00 H HETATM 216 H33 UNL 1 0.140 9.337 -2.551 1.00 0.00 H HETATM 217 H34 UNL 1 1.524 8.834 -1.540 1.00 0.00 H HETATM 218 H35 UNL 1 -0.357 6.808 -2.911 1.00 0.00 H HETATM 219 H36 UNL 1 2.887 8.549 -2.993 1.00 0.00 H HETATM 220 H37 UNL 1 3.095 7.547 -1.544 1.00 0.00 H HETATM 221 H38 UNL 1 3.841 7.025 -3.076 1.00 0.00 H HETATM 222 H39 UNL 1 2.342 4.744 -3.189 1.00 0.00 H HETATM 223 H40 UNL 1 0.790 5.164 -3.966 1.00 0.00 H HETATM 224 H41 UNL 1 3.546 6.171 -4.925 1.00 0.00 H HETATM 225 H42 UNL 1 2.008 6.410 -5.750 1.00 0.00 H HETATM 226 H43 UNL 1 3.481 3.712 -5.199 1.00 0.00 H HETATM 227 H44 UNL 1 2.189 5.837 -8.005 1.00 0.00 H HETATM 228 H45 UNL 1 1.473 4.391 -8.792 1.00 0.00 H HETATM 229 H46 UNL 1 0.737 5.081 -7.306 1.00 0.00 H HETATM 230 H47 UNL 1 3.564 2.120 -6.645 1.00 0.00 H HETATM 231 H48 UNL 1 3.596 2.755 -8.330 1.00 0.00 H HETATM 232 H49 UNL 1 1.288 2.143 -8.731 1.00 0.00 H HETATM 233 H50 UNL 1 1.066 1.684 -7.033 1.00 0.00 H HETATM 234 H51 UNL 1 2.782 -0.248 -7.309 1.00 0.00 H HETATM 235 H52 UNL 1 1.734 1.351 -10.581 1.00 0.00 H HETATM 236 H53 UNL 1 1.872 -0.223 -11.347 1.00 0.00 H HETATM 237 H54 UNL 1 0.343 0.157 -10.460 1.00 0.00 H HETATM 238 H55 UNL 1 3.370 -1.863 -9.877 1.00 0.00 H HETATM 239 H56 UNL 1 2.722 -2.104 -8.226 1.00 0.00 H HETATM 240 H57 UNL 1 1.120 -2.213 -10.804 1.00 0.00 H HETATM 241 H58 UNL 1 0.360 -2.219 -9.206 1.00 0.00 H HETATM 242 H59 UNL 1 0.362 -4.481 -10.269 1.00 0.00 H HETATM 243 H60 UNL 1 3.935 -3.933 -9.046 1.00 0.00 H HETATM 244 H61 UNL 1 3.064 -4.193 -7.434 1.00 0.00 H HETATM 245 H62 UNL 1 3.847 -5.543 -8.219 1.00 0.00 H HETATM 246 H63 UNL 1 2.565 -6.800 -10.048 1.00 0.00 H HETATM 247 H64 UNL 1 0.820 -6.475 -10.023 1.00 0.00 H HETATM 248 H65 UNL 1 2.582 -7.193 -7.639 1.00 0.00 H HETATM 249 H66 UNL 1 1.333 -8.237 -8.412 1.00 0.00 H HETATM 250 H67 UNL 1 -0.401 -6.334 -7.720 1.00 0.00 H HETATM 251 H68 UNL 1 2.830 -6.543 -5.621 1.00 0.00 H HETATM 252 H69 UNL 1 1.976 -8.109 -5.359 1.00 0.00 H HETATM 253 H70 UNL 1 1.870 -6.830 -4.157 1.00 0.00 H HETATM 254 H71 UNL 1 -0.759 -6.485 -4.427 1.00 0.00 H HETATM 255 H72 UNL 1 -1.230 -5.507 -5.845 1.00 0.00 H HETATM 256 H73 UNL 1 1.266 -4.347 -5.310 1.00 0.00 H HETATM 257 H74 UNL 1 0.975 -5.097 -3.753 1.00 0.00 H HETATM 258 H75 UNL 1 -0.728 -3.418 -3.124 1.00 0.00 H HETATM 259 H76 UNL 1 1.498 -2.486 -6.098 1.00 0.00 H HETATM 260 H77 UNL 1 -0.004 -1.826 -6.952 1.00 0.00 H HETATM 261 H78 UNL 1 0.109 -3.565 -6.703 1.00 0.00 H HETATM 262 H79 UNL 1 -1.428 -0.631 -5.339 1.00 0.00 H HETATM 263 H80 UNL 1 -0.927 -0.891 -3.567 1.00 0.00 H HETATM 264 H81 UNL 1 0.276 0.823 -4.827 1.00 0.00 H HETATM 265 H82 UNL 1 1.005 -0.522 -5.818 1.00 0.00 H HETATM 266 H83 UNL 1 1.374 -1.582 -3.295 1.00 0.00 H HETATM 267 H84 UNL 1 2.495 2.359 -3.075 1.00 0.00 H HETATM 268 H85 UNL 1 3.684 1.551 -4.101 1.00 0.00 H HETATM 269 H86 UNL 1 2.045 1.723 -4.752 1.00 0.00 H HETATM 270 H87 UNL 1 2.737 -1.030 -1.542 1.00 0.00 H HETATM 271 H88 UNL 1 2.762 0.704 -1.202 1.00 0.00 H HETATM 272 H89 UNL 1 5.106 0.746 -2.473 1.00 0.00 H HETATM 273 H90 UNL 1 4.943 -1.010 -2.515 1.00 0.00 H HETATM 274 H91 UNL 1 4.466 -1.000 0.044 1.00 0.00 H HETATM 275 H92 UNL 1 7.223 2.109 -0.016 1.00 0.00 H HETATM 276 H93 UNL 1 7.435 0.999 -1.500 1.00 0.00 H HETATM 277 H94 UNL 1 5.997 2.068 -1.270 1.00 0.00 H HETATM 278 H95 UNL 1 6.475 0.956 2.064 1.00 0.00 H HETATM 279 H96 UNL 1 5.426 -0.486 1.890 1.00 0.00 H HETATM 280 H97 UNL 1 7.711 -1.171 2.382 1.00 0.00 H HETATM 281 H98 UNL 1 8.263 -0.187 0.892 1.00 0.00 H HETATM 282 H99 UNL 1 6.802 -1.724 -0.500 1.00 0.00 H HETATM 283 HA0 UNL 1 7.047 -4.531 2.615 1.00 0.00 H HETATM 284 HA1 UNL 1 6.693 -2.815 3.100 1.00 0.00 H HETATM 285 HA2 UNL 1 8.354 -3.301 2.587 1.00 0.00 H HETATM 286 HA3 UNL 1 5.543 -3.634 -0.572 1.00 0.00 H HETATM 287 HA4 UNL 1 5.392 -4.547 0.921 1.00 0.00 H HETATM 288 HA5 UNL 1 6.118 -5.957 -0.868 1.00 0.00 H HETATM 289 HA6 UNL 1 7.280 -5.972 0.478 1.00 0.00 H HETATM 290 HA7 UNL 1 8.883 -4.573 -0.825 1.00 0.00 H HETATM 291 HA8 UNL 1 6.418 -5.460 -4.138 1.00 0.00 H HETATM 292 HA9 UNL 1 6.421 -6.650 -2.803 1.00 0.00 H HETATM 293 HB0 UNL 1 5.776 -4.927 -2.584 1.00 0.00 H HETATM 294 HB1 UNL 1 8.324 -4.015 -4.317 1.00 0.00 H HETATM 295 HB2 UNL 1 8.986 -5.644 -4.301 1.00 0.00 H HETATM 296 HB3 UNL 1 10.723 -4.027 -4.246 1.00 0.00 H HETATM 297 HB4 UNL 1 10.789 -5.031 -2.804 1.00 0.00 H HETATM 298 HB5 UNL 1 9.646 -2.126 -2.924 1.00 0.00 H HETATM 299 HB6 UNL 1 11.083 -4.478 -0.039 1.00 0.00 H HETATM 300 HB7 UNL 1 12.512 -3.470 -0.163 1.00 0.00 H HETATM 301 HB8 UNL 1 12.198 -4.556 -1.506 1.00 0.00 H HETATM 302 HB9 UNL 1 12.095 -1.300 -0.574 1.00 0.00 H HETATM 303 HC0 UNL 1 10.649 -1.698 0.417 1.00 0.00 H HETATM 304 HC1 UNL 1 10.112 0.463 -0.460 1.00 0.00 H HETATM 305 HC2 UNL 1 9.289 -0.623 -1.624 1.00 0.00 H HETATM 306 HC3 UNL 1 11.165 -0.396 -3.246 1.00 0.00 H HETATM 307 HC4 UNL 1 11.583 3.333 -1.320 1.00 0.00 H HETATM 308 HC5 UNL 1 10.152 2.404 -0.858 1.00 0.00 H HETATM 309 HC6 UNL 1 11.722 1.896 -0.235 1.00 0.00 H HETATM 310 HC7 UNL 1 13.139 2.497 -2.980 1.00 0.00 H HETATM 311 HC8 UNL 1 12.464 1.300 -4.221 1.00 0.00 H HETATM 312 HC9 UNL 1 12.161 3.877 -4.719 1.00 0.00 H HETATM 313 HD0 UNL 1 11.160 3.893 -3.257 1.00 0.00 H HETATM 314 HD1 UNL 1 10.607 2.278 -5.882 1.00 0.00 H HETATM 315 HD2 UNL 1 7.559 3.108 -3.149 1.00 0.00 H HETATM 316 HD3 UNL 1 9.271 3.520 -2.660 1.00 0.00 H HETATM 317 HD4 UNL 1 8.376 4.572 -3.743 1.00 0.00 H HETATM 318 HD5 UNL 1 7.285 3.185 -5.877 1.00 0.00 H HETATM 319 HD6 UNL 1 8.619 2.336 -6.707 1.00 0.00 H HETATM 320 HD7 UNL 1 6.710 0.866 -6.152 1.00 0.00 H HETATM 321 HD8 UNL 1 6.945 1.264 -4.408 1.00 0.00 H HETATM 322 HD9 UNL 1 9.312 0.308 -4.578 1.00 0.00 H HETATM 323 HE0 UNL 1 10.418 -1.587 -6.933 1.00 0.00 H HETATM 324 HE1 UNL 1 9.401 -2.855 -6.165 1.00 0.00 H HETATM 325 HE2 UNL 1 10.352 -1.649 -5.122 1.00 0.00 H HETATM 326 HE3 UNL 1 7.598 -0.377 -7.920 1.00 0.00 H HETATM 327 HE4 UNL 1 6.556 -1.210 -6.637 1.00 0.00 H HETATM 328 HE5 UNL 1 7.697 -2.147 -7.620 1.00 0.00 H HETATM 329 HE6 UNL 1 -4.716 -4.574 1.540 1.00 0.00 H HETATM 330 HE7 UNL 1 -6.780 -6.630 1.317 1.00 0.00 H HETATM 331 HE8 UNL 1 -8.111 -6.041 -1.433 1.00 0.00 H HETATM 332 HE9 UNL 1 -7.058 -4.775 -2.238 1.00 0.00 H HETATM 333 HF0 UNL 1 -6.476 -6.448 -2.087 1.00 0.00 H HETATM 334 HF1 UNL 1 -5.585 -6.972 2.868 1.00 0.00 H HETATM 335 HF2 UNL 1 -3.428 -6.040 2.452 1.00 0.00 H HETATM 336 HF3 UNL 1 -2.567 -4.456 6.733 1.00 0.00 H HETATM 337 HF4 UNL 1 -2.523 -6.441 9.048 1.00 0.00 H HETATM 338 HF5 UNL 1 -1.533 -4.961 8.879 1.00 0.00 H HETATM 339 HF6 UNL 1 -1.491 -7.222 7.231 1.00 0.00 H HETATM 340 HF7 UNL 1 -3.665 -4.072 9.280 1.00 0.00 H HETATM 341 HF8 UNL 1 -3.646 -2.458 9.652 1.00 0.00 H HETATM 342 HF9 UNL 1 -4.024 0.820 8.945 1.00 0.00 H HETATM 343 HG0 UNL 1 -6.601 0.750 8.811 1.00 0.00 H HETATM 344 HG1 UNL 1 -6.446 0.268 7.096 1.00 0.00 H HETATM 345 HG2 UNL 1 -7.827 1.869 7.505 1.00 0.00 H HETATM 346 HG3 UNL 1 -8.239 5.420 8.628 1.00 0.00 H HETATM 347 HG4 UNL 1 -9.617 4.059 9.853 1.00 0.00 H HETATM 348 HG5 UNL 1 -9.960 2.907 8.521 1.00 0.00 H HETATM 349 HG6 UNL 1 -11.630 4.404 8.432 1.00 0.00 H HETATM 350 HG7 UNL 1 -9.728 4.399 6.280 1.00 0.00 H HETATM 351 HG8 UNL 1 -8.146 6.692 6.604 1.00 0.00 H HETATM 352 HG9 UNL 1 -6.918 5.331 5.911 1.00 0.00 H HETATM 353 HH0 UNL 1 -7.354 6.561 4.336 1.00 0.00 H HETATM 354 HH1 UNL 1 -8.113 4.778 1.420 1.00 0.00 H HETATM 355 HH2 UNL 1 -5.798 3.985 0.670 1.00 0.00 H HETATM 356 HH3 UNL 1 -6.627 4.991 -0.512 1.00 0.00 H HETATM 357 HH4 UNL 1 -4.598 5.779 -0.387 1.00 0.00 H HETATM 358 HH5 UNL 1 -6.850 7.560 1.543 1.00 0.00 H HETATM 359 HH6 UNL 1 -6.952 7.427 -0.678 1.00 0.00 H HETATM 360 HH7 UNL 1 -9.674 6.563 0.993 1.00 0.00 H HETATM 361 HH8 UNL 1 -9.701 8.708 0.905 1.00 0.00 H HETATM 362 HH9 UNL 1 -9.810 5.450 2.909 1.00 0.00 H HETATM 363 HI0 UNL 1 -9.103 7.954 4.080 1.00 0.00 H HETATM 364 HI1 UNL 1 -6.359 2.908 5.345 1.00 0.00 H HETATM 365 HI2 UNL 1 -9.170 2.755 5.309 1.00 0.00 H HETATM 366 HI3 UNL 1 -4.256 -0.647 6.285 1.00 0.00 H HETATM 367 HI4 UNL 1 -3.581 1.988 6.993 1.00 0.00 H HETATM 368 HI5 UNL 1 -1.945 0.686 7.587 1.00 0.00 H HETATM 369 HI6 UNL 1 -0.868 1.184 6.126 1.00 0.00 H HETATM 370 HI7 UNL 1 2.447 0.581 6.360 1.00 0.00 H HETATM 371 HI8 UNL 1 0.241 2.049 8.007 1.00 0.00 H HETATM 372 HI9 UNL 1 1.502 0.983 8.709 1.00 0.00 H HETATM 373 HJ0 UNL 1 2.757 2.628 8.625 1.00 0.00 H HETATM 374 HJ1 UNL 1 0.370 2.637 5.675 1.00 0.00 H HETATM 375 HJ2 UNL 1 2.172 3.319 4.528 1.00 0.00 H HETATM 376 HJ3 UNL 1 1.871 0.657 3.894 1.00 0.00 H HETATM 377 HJ4 UNL 1 0.643 2.947 3.252 1.00 0.00 H HETATM 378 HJ5 UNL 1 0.397 -0.922 4.237 1.00 0.00 H HETATM 379 HJ6 UNL 1 0.300 -1.065 2.547 1.00 0.00 H HETATM 380 HJ7 UNL 1 -1.112 -4.026 2.084 1.00 0.00 H HETATM 381 HJ8 UNL 1 1.297 -3.035 3.709 1.00 0.00 H HETATM 382 HJ9 UNL 1 1.066 -4.556 2.857 1.00 0.00 H HETATM 383 HK0 UNL 1 0.536 -4.331 5.232 1.00 0.00 H HETATM 384 HK1 UNL 1 1.334 -2.318 1.411 1.00 0.00 H HETATM 385 HK2 UNL 1 -0.255 -4.110 -0.073 1.00 0.00 H HETATM 386 HK3 UNL 1 -1.296 -2.504 -0.153 1.00 0.00 H HETATM 387 HK4 UNL 1 0.725 -2.150 -1.175 1.00 0.00 H HETATM 388 HK5 UNL 1 -2.290 -0.963 0.792 1.00 0.00 H HETATM 389 HK6 UNL 1 -2.018 0.129 -1.261 1.00 0.00 H HETATM 390 HK7 UNL 1 -4.672 1.981 -1.266 1.00 0.00 H HETATM 391 HK8 UNL 1 -5.067 -0.431 -1.125 1.00 0.00 H HETATM 392 HK9 UNL 1 -3.551 -0.820 -1.929 1.00 0.00 H HETATM 393 HL0 UNL 1 -4.781 -0.667 -3.597 1.00 0.00 H HETATM 394 HL1 UNL 1 -2.783 1.017 -3.318 1.00 0.00 H HETATM 395 HL2 UNL 1 -3.811 2.503 -4.386 1.00 0.00 H HETATM 396 HL3 UNL 1 -2.169 3.757 -2.174 1.00 0.00 H HETATM 397 HL4 UNL 1 -1.579 2.358 -4.301 1.00 0.00 H HETATM 398 HL5 UNL 1 -1.068 2.954 -0.438 1.00 0.00 H HETATM 399 HL6 UNL 1 0.754 2.782 -1.586 1.00 0.00 H HETATM 400 HL7 UNL 1 -1.984 -0.802 9.351 1.00 0.00 H HETATM 401 HL8 UNL 1 -0.534 -2.083 8.503 1.00 0.00 H HETATM 402 HL9 UNL 1 -6.193 -3.922 7.739 1.00 0.00 H HETATM 403 HM0 UNL 1 -5.468 -5.222 10.232 1.00 0.00 H CONECT 1 2 184 185 186 CONECT 2 3 3 4 CONECT 4 5 187 CONECT 5 6 182 188 CONECT 6 7 110 189 CONECT 7 8 CONECT 8 9 108 190 CONECT 9 10 12 191 CONECT 10 11 192 193 CONECT 11 194 CONECT 12 13 CONECT 13 14 103 195 CONECT 14 15 CONECT 15 16 16 17 18 CONECT 17 196 CONECT 18 19 CONECT 19 20 20 21 22 CONECT 21 197 CONECT 22 23 CONECT 23 24 198 199 CONECT 24 25 200 201 CONECT 25 26 27 202 CONECT 26 203 204 205 CONECT 27 28 206 207 CONECT 28 29 208 209 CONECT 29 30 30 210 CONECT 30 31 32 CONECT 31 211 212 213 CONECT 32 33 214 215 CONECT 33 34 216 217 CONECT 34 35 35 218 CONECT 35 36 37 CONECT 36 219 220 221 CONECT 37 38 222 223 CONECT 38 39 224 225 CONECT 39 40 40 226 CONECT 40 41 42 CONECT 41 227 228 229 CONECT 42 43 230 231 CONECT 43 44 232 233 CONECT 44 45 45 234 CONECT 45 46 47 CONECT 46 235 236 237 CONECT 47 48 238 239 CONECT 48 49 240 241 CONECT 49 50 50 242 CONECT 50 51 52 CONECT 51 243 244 245 CONECT 52 53 246 247 CONECT 53 54 248 249 CONECT 54 55 55 250 CONECT 55 56 57 CONECT 56 251 252 253 CONECT 57 58 254 255 CONECT 58 59 256 257 CONECT 59 60 60 258 CONECT 60 61 62 CONECT 61 259 260 261 CONECT 62 63 262 263 CONECT 63 64 264 265 CONECT 64 65 65 266 CONECT 65 66 67 CONECT 66 267 268 269 CONECT 67 68 270 271 CONECT 68 69 272 273 CONECT 69 70 70 274 CONECT 70 71 72 CONECT 71 275 276 277 CONECT 72 73 278 279 CONECT 73 74 280 281 CONECT 74 75 75 282 CONECT 75 76 77 CONECT 76 283 284 285 CONECT 77 78 286 287 CONECT 78 79 288 289 CONECT 79 80 80 290 CONECT 80 81 82 CONECT 81 291 292 293 CONECT 82 83 294 295 CONECT 83 84 296 297 CONECT 84 85 85 298 CONECT 85 86 87 CONECT 86 299 300 301 CONECT 87 88 302 303 CONECT 88 89 304 305 CONECT 89 90 90 306 CONECT 90 91 92 CONECT 91 307 308 309 CONECT 92 93 310 311 CONECT 93 94 312 313 CONECT 94 95 95 314 CONECT 95 96 97 CONECT 96 315 316 317 CONECT 97 98 318 319 CONECT 98 99 320 321 CONECT 99 100 100 322 CONECT 100 101 102 CONECT 101 323 324 325 CONECT 102 326 327 328 CONECT 103 104 108 329 CONECT 104 105 330 CONECT 105 106 107 107 CONECT 106 331 332 333 CONECT 108 109 334 CONECT 109 335 CONECT 110 111 CONECT 111 112 114 336 CONECT 112 113 337 338 CONECT 113 339 CONECT 114 115 182 340 CONECT 115 116 CONECT 116 117 180 341 CONECT 117 118 CONECT 118 119 143 342 CONECT 119 120 343 344 CONECT 120 121 CONECT 121 122 141 345 CONECT 122 123 CONECT 123 124 126 346 CONECT 124 125 347 348 CONECT 125 349 CONECT 126 127 128 350 CONECT 127 351 CONECT 128 129 141 352 CONECT 129 130 CONECT 130 131 139 353 CONECT 131 132 CONECT 132 133 135 354 CONECT 133 134 355 356 CONECT 134 357 CONECT 135 136 137 358 CONECT 136 359 CONECT 137 138 139 360 CONECT 138 361 CONECT 139 140 362 CONECT 140 363 CONECT 141 142 364 CONECT 142 365 CONECT 143 144 145 366 CONECT 144 367 CONECT 145 146 180 368 CONECT 146 147 CONECT 147 148 156 369 CONECT 148 149 CONECT 149 150 152 370 CONECT 150 151 371 372 CONECT 151 373 CONECT 152 153 154 374 CONECT 153 375 CONECT 154 155 156 376 CONECT 155 377 CONECT 156 157 378 CONECT 157 158 CONECT 158 159 167 379 CONECT 159 160 CONECT 160 161 163 380 CONECT 161 162 381 382 CONECT 162 383 CONECT 163 164 165 384 CONECT 164 385 CONECT 165 166 167 386 CONECT 166 387 CONECT 167 168 388 CONECT 168 169 CONECT 169 170 178 389 CONECT 170 171 CONECT 171 172 174 390 CONECT 172 173 391 392 CONECT 173 393 CONECT 174 175 176 394 CONECT 175 395 CONECT 176 177 178 396 CONECT 177 397 CONECT 178 179 398 CONECT 179 399 CONECT 180 181 400 CONECT 181 401 CONECT 182 183 402 CONECT 183 403 END SMILES for #<Metabolite:0x00007fa4e4011bd0>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[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]2O)[C@@H](O)[C@@H](O)[C@@H]1O INCHI for #<Metabolite:0x00007fa4e4011bd0>InChI=1S/C132H220N2O47P2/c1-75(2)35-20-36-76(3)37-21-38-77(4)39-22-40-78(5)41-23-42-79(6)43-24-44-80(7)45-25-46-81(8)47-26-48-82(9)49-27-50-83(10)51-28-52-84(11)53-29-54-85(12)55-30-56-86(13)57-31-58-87(14)59-32-60-88(15)61-33-62-89(16)63-34-64-90(17)65-66-165-182(160,161)181-183(162,163)180-126-102(134-92(19)143)110(151)119(99(73-141)172-126)174-125-101(133-91(18)142)109(150)120(98(72-140)171-125)175-130-118(159)122(108(149)100(173-130)74-164-127-117(158)121(107(148)97(71-139)166-127)176-128-115(156)111(152)103(144)93(67-135)167-128)177-131-124(114(155)106(147)95(69-137)169-131)179-132-123(113(154)105(146)96(70-138)170-132)178-129-116(157)112(153)104(145)94(68-136)168-129/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,90,93-132,135-141,144-159H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-74H2,1-19H3,(H,133,142)(H,134,143)(H,160,161)(H,162,163)/b76-37+,77-39+,78-41+,79-43+,80-45+,81-47+,82-49+,83-51+,84-53+,85-55+,86-57+,87-59+,88-61+,89-63+/t90?,93-,94-,95-,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-/m1/s1 3D Structure for #<Metabolite:0x00007fa4e4011bd0> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C132H220N2O47P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2649.0919 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2647.436165308 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(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}-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)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(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}-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](CO)O[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]2O)[C@@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C132H220N2O47P2/c1-75(2)35-20-36-76(3)37-21-38-77(4)39-22-40-78(5)41-23-42-79(6)43-24-44-80(7)45-25-46-81(8)47-26-48-82(9)49-27-50-83(10)51-28-52-84(11)53-29-54-85(12)55-30-56-86(13)57-31-58-87(14)59-32-60-88(15)61-33-62-89(16)63-34-64-90(17)65-66-165-182(160,161)181-183(162,163)180-126-102(134-92(19)143)110(151)119(99(73-141)172-126)174-125-101(133-91(18)142)109(150)120(98(72-140)171-125)175-130-118(159)122(108(149)100(173-130)74-164-127-117(158)121(107(148)97(71-139)166-127)176-128-115(156)111(152)103(144)93(67-135)167-128)177-131-124(114(155)106(147)95(69-137)169-131)179-132-123(113(154)105(146)96(70-138)170-132)178-129-116(157)112(153)104(145)94(68-136)168-129/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,90,93-132,135-141,144-159H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-74H2,1-19H3,(H,133,142)(H,134,143)(H,160,161)(H,162,163)/b76-37+,77-39+,78-41+,79-43+,80-45+,81-47+,82-49+,83-51+,84-53+,85-55+,86-57+,87-59+,88-61+,89-63+/t90?,93-,94-,95-,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-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IOYSGTVJJKIUCN-MGGUUVKLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Polyprenols | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polyprenyl phospho carbohydrates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0012122 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB028786 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032406 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | CPD-5165 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481374 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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