Showing metabocard for Glc3Man9GlcNAc2 (HMDB0304373)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-24 09:17:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-24 09:17:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0304373 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Glc3Man9GlcNAc2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Glc3man9glcnac2 is a member of the class of compounds known as polysaccharides. Polysaccharides are compounds containing more than ten saccharide units. Glc3man9glcnac2 is soluble (in water) and a weakly acidic compound (based on its pKa). Glc3man9glcnac2 can be found in a number of food items such as kohlrabi, mentha (mint), common hazelnut, and cardoon, which makes glc3man9glcnac2 a potential biomarker for the consumption of these food products. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0304373 (Glc3Man9GlcNAc2)
Mrv1533007131517152D
231244 0 0 1 0 999 V2000
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70159 1 1 0 0 0
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17162 1 1 0 0 0
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36181 1 6 0 0 0
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39184 1 6 0 0 0
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85230 1 6 0 0 0
86231 1 6 0 0 0
M END
3D MOL for HMDB0304373 (Glc3Man9GlcNAc2)HMDB0304373
RDKit 3D
Glc3Man9GlcNAc2
307320 0 0 0 0 0 0 0 0999 V2000
1.1834 5.4914 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6818 6.4924 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8572 6.1630 1.7988 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6035 4.8696 2.3374 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8198 4.3547 3.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9441 5.1072 2.8728 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0320 4.4143 2.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1815 4.6106 3.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9587 4.0512 4.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.3951 4.1900 2.8073 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.5372 3.7928 0.6134 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0304373 (Glc3Man9GlcNAc2)
Mrv1533007131517152D
231244 0 0 1 0 999 V2000
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-5.7158 -25.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -21.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -28.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -26.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -21.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -23.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -29.2875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -25.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -25.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -24.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -20.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -24.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -20.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -23.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -28.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -25.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -25.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -23.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -21.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -23.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -24.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -20.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -24.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -29.2875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -26.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -21.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -24.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -24.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -20.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -24.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -30.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -26.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -21.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 -24.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -20.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -25.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -23.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6039 -19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -23.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -21.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16 1 1 4 0 0 0
17 2 1 6 0 0 0
18 3 1 6 0 0 0
19 4 1 6 0 0 0
20 5 1 6 0 0 0
21 6 1 1 0 0 0
22 7 1 6 0 0 0
23 8 1 6 0 0 0
24 9 1 6 0 0 0
25 10 1 6 0 0 0
26 11 1 6 0 0 0
27 12 1 0 0 0 0
28 13 1 6 0 0 0
29 15 1 1 0 0 0
30 14 1 1 0 0 0
33 17 1 0 0 0 0
34 18 1 0 0 0 0
35 19 1 0 0 0 0
36 20 1 0 0 0 0
37 21 1 0 0 0 0
38 23 1 0 0 0 0
39 22 1 0 0 0 0
40 24 1 0 0 0 0
41 25 1 0 0 0 0
42 26 1 0 0 0 0
43 29 1 0 0 0 0
44 30 1 0 0 0 0
45 31 1 0 0 0 0
46 32 1 0 0 0 0
47 33 1 0 0 0 0
48 34 1 0 0 0 0
49 35 1 0 0 0 0
50 36 1 0 0 0 0
51 37 1 0 0 0 0
52 38 1 0 0 0 0
53 39 1 0 0 0 0
54 47 1 0 0 0 0
55 48 1 0 0 0 0
56 49 1 0 0 0 0
62 27 1 0 0 0 0
62 45 1 0 0 0 0
63 28 1 0 0 0 0
63 46 1 0 0 0 0
64 40 1 0 0 0 0
64 58 1 0 0 0 0
65 41 1 0 0 0 0
65 59 1 0 0 0 0
66 42 1 0 0 0 0
66 60 1 0 0 0 0
67 43 1 0 0 0 0
67 57 1 0 0 0 0
68 44 1 0 0 0 0
68 61 1 0 0 0 0
69 50 1 0 0 0 0
70 51 1 0 0 0 0
71 52 1 0 0 0 0
72 53 1 0 0 0 0
73 31 1 0 0 0 0
74 32 1 0 0 0 0
75 57 1 0 0 0 0
76 54 1 0 0 0 0
77 55 1 0 0 0 0
78 56 1 0 0 0 0
79 58 1 0 0 0 0
80 59 1 0 0 0 0
81 60 1 0 0 0 0
82 61 1 0 0 0 0
83 69 1 0 0 0 0
84 70 1 0 0 0 0
85 72 1 0 0 0 0
86 71 1 0 0 0 0
88 16 2 0 0 0 0
32 88 1 1 0 0 0
31 89 1 6 0 0 0
89 87 1 0 0 0 0
90 2 1 0 0 0 0
91 3 1 0 0 0 0
92 4 1 0 0 0 0
93 5 1 0 0 0 0
94 6 1 0 0 0 0
95 7 1 0 0 0 0
96 8 1 0 0 0 0
97 9 1 0 0 0 0
98 10 1 0 0 0 0
99 11 1 0 0 0 0
100 12 1 0 0 0 0
101 13 1 0 0 0 0
102 16 1 0 0 0 0
33103 1 1 0 0 0
34104 1 6 0 0 0
35105 1 1 0 0 0
36106 1 1 0 0 0
37107 1 6 0 0 0
38108 1 1 0 0 0
39109 1 1 0 0 0
40110 1 1 0 0 0
41111 1 1 0 0 0
42112 1 1 0 0 0
43113 1 6 0 0 0
44114 1 6 0 0 0
45115 1 1 0 0 0
46116 1 6 0 0 0
47117 1 1 0 0 0
48118 1 6 0 0 0
49119 1 1 0 0 0
50120 1 1 0 0 0
51121 1 6 0 0 0
122 52 1 0 0 0 0
53123 1 6 0 0 0
54124 1 1 0 0 0
55125 1 6 0 0 0
56126 1 6 0 0 0
57127 1 1 0 0 0
58128 1 1 0 0 0
59129 1 1 0 0 0
130 60 1 0 0 0 0
61131 1 1 0 0 0
132 73 1 0 0 0 0
133 87 2 0 0 0 0
134 87 1 0 0 0 0
135 14 1 0 0 0 0
75135 1 6 0 0 0
136 15 1 0 0 0 0
83136 1 1 0 0 0
137 27 1 0 0 0 0
137 73 1 0 0 0 0
138 17 1 0 0 0 0
138 76 1 0 0 0 0
139 18 1 0 0 0 0
139 77 1 0 0 0 0
140 19 1 0 0 0 0
140 78 1 0 0 0 0
141 24 1 0 0 0 0
141 79 1 0 0 0 0
142 25 1 0 0 0 0
142 80 1 0 0 0 0
143 26 1 0 0 0 0
143 81 1 0 0 0 0
144 20 1 0 0 0 0
144 83 1 0 0 0 0
145 21 1 0 0 0 0
145 84 1 0 0 0 0
146 22 1 0 0 0 0
146 85 1 0 0 0 0
147 23 1 0 0 0 0
147 86 1 0 0 0 0
148 28 1 0 0 0 0
148 74 1 0 0 0 0
149 29 1 0 0 0 0
149 75 1 0 0 0 0
150 30 1 0 0 0 0
150 82 1 0 0 0 0
151 62 1 0 0 0 0
151 74 1 0 0 0 0
152 63 1 0 0 0 0
82152 1 1 0 0 0
64153 1 1 0 0 0
76153 1 1 0 0 0
65154 1 1 0 0 0
79154 1 1 0 0 0
155 66 1 0 0 0 0
80155 1 1 0 0 0
67156 1 6 0 0 0
84156 1 6 0 0 0
68157 1 6 0 0 0
85157 1 1 0 0 0
69158 1 6 0 0 0
77158 1 1 0 0 0
70159 1 1 0 0 0
78159 1 1 0 0 0
160 71 1 0 0 0 0
81160 1 1 0 0 0
161 72 1 0 0 0 0
86161 1 1 0 0 0
17162 1 1 0 0 0
18163 1 1 0 0 0
19164 1 1 0 0 0
20165 1 1 0 0 0
21166 1 6 0 0 0
22167 1 1 0 0 0
23168 1 1 0 0 0
24169 1 1 0 0 0
25170 1 1 0 0 0
26171 1 1 0 0 0
172 27 1 0 0 0 0
28173 1 1 0 0 0
29174 1 6 0 0 0
30175 1 6 0 0 0
31176 1 1 0 0 0
32177 1 6 0 0 0
33178 1 6 0 0 0
34179 1 6 0 0 0
35180 1 6 0 0 0
36181 1 6 0 0 0
37182 1 1 0 0 0
38183 1 6 0 0 0
39184 1 6 0 0 0
40185 1 6 0 0 0
41186 1 6 0 0 0
42187 1 6 0 0 0
43188 1 1 0 0 0
44189 1 1 0 0 0
45190 1 6 0 0 0
46191 1 1 0 0 0
47192 1 1 0 0 0
48193 1 1 0 0 0
49194 1 1 0 0 0
50195 1 1 0 0 0
51196 1 6 0 0 0
197 52 1 0 0 0 0
53198 1 1 0 0 0
54199 1 6 0 0 0
55200 1 1 0 0 0
56201 1 1 0 0 0
57202 1 6 0 0 0
58203 1 6 0 0 0
59204 1 6 0 0 0
205 60 1 0 0 0 0
61206 1 6 0 0 0
207 62 1 0 0 0 0
208 63 1 0 0 0 0
64209 1 1 0 0 0
65210 1 1 0 0 0
211 66 1 0 0 0 0
67212 1 6 0 0 0
68213 1 6 0 0 0
69214 1 1 0 0 0
70215 1 6 0 0 0
216 71 1 0 0 0 0
217 72 1 0 0 0 0
218 73 1 0 0 0 0
219 74 1 0 0 0 0
75220 1 1 0 0 0
76221 1 6 0 0 0
77222 1 6 0 0 0
78223 1 6 0 0 0
79224 1 6 0 0 0
80225 1 6 0 0 0
81226 1 6 0 0 0
82227 1 6 0 0 0
83228 1 6 0 0 0
84229 1 1 0 0 0
85230 1 6 0 0 0
86231 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0304373
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]C1(O)OC([H])(CO)C([H])(OC2([H])O[C@]([H])(CO)C([H])(O[C@]3([H])O[C@]([H])(CO[C@@]4([H])O[C@]([H])(CO[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O)[C@@]5([H])O)C4([H])O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])NC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C87H146N2O72/c1-16(102)88-32-46(116)63(28(13-101)148-74(32)151-62-27(12-100)137-73(132)31(45(62)115)89-87(133)134)152-82-61(131)68(44(114)30(150-82)14-135-75-57(127)67(156-84-70(51(121)37(107)21(6-94)145-84)159-78-56(126)49(119)35(105)19(4-92)140-78)43(113)29(149-75)15-136-83-69(50(120)36(106)20(5-93)144-83)158-77-55(125)48(118)34(104)18(3-91)139-77)157-85-72(53(123)39(109)22(7-95)146-85)161-86-71(52(122)38(108)23(8-96)147-86)160-81-60(130)66(42(112)26(11-99)143-81)155-80-59(129)65(41(111)25(10-98)142-80)154-79-58(128)64(40(110)24(9-97)141-79)153-76-54(124)47(117)33(103)17(2-90)138-76/h17-86,89-101,103-132H,2-15H2,1H3,(H,88,102)(H,133,134)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27?,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+,51+,52?,53+,54-,55+,56+,57+,58-,59-,60?,61+,62?,63?,64+,65+,66?,67+,68+,69+,70+,71?,72?,73?,74?,75+,76-,77-,78-,79-,80-,81-,82+,83+,84-,85-,86-/m1/s1
> <INCHI_KEY>
BWOCSLIXPIONPQ-YFSWHRNGSA-N
> <FORMULA>
C87H146N2O72
> <MOLECULAR_WEIGHT>
2372.067
> <EXACT_MASS>
2370.782455349
> <JCHEM_ACCEPTOR_COUNT>
73
> <JCHEM_ATOM_COUNT>
307
> <JCHEM_AVERAGE_POLARIZABILITY>
215.60710423004195
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
45
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(3R,4R,6R)-2-{[(4R,5R)-5-(carboxyamino)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-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,4S,5S,6R)-3-{[(2R,5S,6R)-3-{[(2R,5R,6R)-4-{[(2R,3R,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}-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}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid
> <ALOGPS_LOGP>
-1.25
> <JCHEM_LOGP>
-25.236471792000003
> <ALOGPS_LOGS>
-0.47
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
5.5277375357078276
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3343834200925
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9542149685442736
> <JCHEM_POLAR_SURFACE_AREA>
1180.790000000001
> <JCHEM_REFRACTIVITY>
476.87509999999924
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.03e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,4R,6R)-2-{[(4R,5R)-5-(carboxyamino)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-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,4S,5S,6R)-3-{[(2R,5S,6R)-3-{[(2R,5R,6R)-4-{[(2R,3R,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}-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}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0304373 (Glc3Man9GlcNAc2)HMDB0304373
RDKit 3D
Glc3Man9GlcNAc2
307320 0 0 0 0 0 0 0 0999 V2000
1.1834 5.4914 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6818 6.4924 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9564 7.7720 0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8572 6.1630 1.7988 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6035 4.8696 2.3374 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8198 4.3547 3.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9441 5.1072 2.8728 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0320 4.4143 2.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1815 4.6106 3.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9587 4.0512 4.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9223 2.6578 4.7579 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3951 4.1900 2.8073 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2080 3.1881 1.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4835 2.7888 1.4599 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5372 3.7928 0.6134 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5020 4.2965 -0.3097 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6391 3.7714 -1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8670 2.8170 -1.9842 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5568 4.2368 -2.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5283 4.8749 1.0427 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5392 4.8836 0.0876 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5176 4.2087 4.4333 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5901 3.2514 4.6519 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0834 1.8278 4.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0889 1.6324 5.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3447 3.4920 3.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2117 2.6684 2.7316 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7691 1.7197 2.8670 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2557 0.5273 2.4510 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0895 -0.4883 2.1815 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6367 -1.1880 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5057 -0.2473 -0.0876 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2299 -0.7064 -1.3709 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0552 -0.0412 -2.2175 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8456 -0.1976 -3.5748 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0375 -0.6265 -4.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0368 0.3522 -4.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7076 1.4866 -4.9786 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7588 1.6819 -5.9195 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9333 1.5149 -5.2067 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1198 1.3233 -6.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8820 0.1787 -6.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
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110112 1 0
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119120 1 0
119121 1 0
121122 1 0
122123 1 0
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130131 1 0
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121156 1 0
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160161 1 0
160 5 1 0
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86 33 1 0
101 92 1 0
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156114 1 0
47 38 1 0
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84 75 1 0
154123 1 0
152132 1 0
150141 1 0
1162 1 0
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1164 1 0
3165 1 0
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10170 1 0
10171 1 0
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13173 1 0
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15175 1 6
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19177 1 0
20178 1 1
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30186 1 1
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132279 1 6
134280 1 1
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144289 1 0
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158304 1 1
159305 1 0
160306 1 1
161307 1 0
M END
PDB for HMDB0304373 (Glc3Man9GlcNAc2)HEADER PROTEIN 13-JUL-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 13-JUL-15 0 HETATM 1 C UNK 0 4.199 -49.441 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.001 -20.790 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.002 -49.280 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.334 -30.030 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 10.669 -41.580 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.668 -37.730 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -9.336 -48.510 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -14.670 -42.350 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.668 -25.410 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -9.336 -30.030 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -12.003 -34.650 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.001 -53.130 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.001 -51.590 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.334 -43.890 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.001 -42.350 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 3.129 -49.742 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.667 -21.560 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.668 -48.510 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.000 -30.800 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 9.336 -42.350 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 5.335 -36.960 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -9.336 -46.970 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -13.337 -41.580 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.335 -26.180 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.002 -30.800 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -10.669 -35.420 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.667 -53.900 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.667 -50.820 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 2.667 -41.580 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.667 -44.660 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.000 -55.440 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.000 -49.280 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.334 -20.790 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.335 -49.280 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 1.334 -30.030 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 9.336 -43.890 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 5.335 -35.420 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -13.337 -40.040 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -10.669 -46.200 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.001 -25.410 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.668 -30.030 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -9.336 -34.650 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 2.667 -40.040 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.001 -43.890 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 0.000 -53.900 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.334 -48.510 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 0.000 -21.560 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 4.001 -48.510 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 2.667 -30.800 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 8.002 -44.660 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 4.001 -34.650 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -12.003 -39.270 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -10.669 -44.660 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 0.000 -23.100 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 4.001 -46.970 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 2.667 -32.340 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 0.000 -40.040 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.667 -27.720 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.335 -32.340 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.002 -36.960 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.335 -46.200 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 1.334 -53.130 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.667 -49.280 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.667 -26.180 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.335 -30.800 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -8.002 -35.420 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 1.334 -39.270 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.335 -44.660 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 6.668 -43.890 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 2.667 -35.420 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -10.669 -40.040 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -9.336 -43.890 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 1.334 -56.210 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 0.000 -50.820 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 0.000 -41.580 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.334 -23.870 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 5.335 -46.200 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 1.334 -33.110 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.001 -28.490 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -6.668 -33.110 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -9.336 -37.730 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -4.001 -46.970 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 6.668 -42.350 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 2.667 -36.960 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -8.002 -44.660 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -10.669 -41.580 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -1.334 -57.750 0.000 0.00 0.00 C+0 HETATM 88 N UNK 0 1.334 -48.510 0.000 0.00 0.00 N+0 HETATM 89 N UNK 0 -1.334 -56.210 0.000 0.00 0.00 N+0 HETATM 90 O UNK 0 -4.001 -19.250 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 9.336 -48.510 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -0.872 -28.952 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 12.003 -42.350 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 8.002 -36.960 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -10.669 -49.280 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -16.004 -41.580 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -8.002 -26.180 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -9.336 -28.490 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -12.003 -33.110 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 5.335 -53.900 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 -4.001 -53.130 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 2.667 -50.820 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 -1.334 -19.250 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 5.335 -50.820 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 1.334 -28.490 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 10.669 -44.660 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 6.668 -34.650 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 -14.670 -39.270 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 -12.003 -46.970 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 -4.001 -23.870 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 -6.668 -28.490 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 -9.336 -33.110 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 4.001 -39.270 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 -4.001 -42.350 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 -1.334 -53.130 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 -1.334 -46.970 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 1.334 -20.790 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 2.667 -49.280 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 4.001 -30.030 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 8.002 -46.200 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 4.001 -33.110 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 -12.003 -37.730 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 -12.003 -43.890 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 1.334 -23.870 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 2.667 -46.200 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 4.199 -32.179 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 -1.334 -39.270 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 -1.334 -28.490 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 -4.001 -33.110 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 -6.668 -37.730 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 -6.668 -46.970 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 1.334 -57.750 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 -2.667 -58.520 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 0.000 -58.520 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 -1.334 -42.350 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 5.335 -41.580 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 2.667 -55.440 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 -2.667 -23.100 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 6.668 -46.970 0.000 0.00 0.00 O+0 HETATM 140 O UNK 0 0.000 -32.340 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 -5.335 -27.720 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 -8.002 -32.340 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 -10.669 -36.960 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 8.002 -41.580 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 4.001 -37.730 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 -8.002 -46.200 0.000 0.00 0.00 O+0 HETATM 147 O UNK 0 -12.003 -42.350 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 -1.334 -51.590 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 1.334 -42.350 0.000 0.00 0.00 O+0 HETATM 150 O UNK 0 -2.667 -46.200 0.000 0.00 0.00 O+0 HETATM 151 O UNK 0 1.334 -51.590 0.000 0.00 0.00 O+0 HETATM 152 O UNK 0 -4.001 -48.510 0.000 0.00 0.00 O+0 HETATM 153 O UNK 0 -1.334 -25.410 0.000 0.00 0.00 O+0 HETATM 154 O UNK 0 -4.001 -30.030 0.000 0.00 0.00 O+0 HETATM 155 O UNK 0 -6.668 -34.650 0.000 0.00 0.00 O+0 HETATM 156 O UNK 0 1.334 -37.730 0.000 0.00 0.00 O+0 HETATM 157 O UNK 0 -6.668 -43.890 0.000 0.00 0.00 O+0 HETATM 158 O UNK 0 5.335 -44.660 0.000 0.00 0.00 O+0 HETATM 159 O UNK 0 1.334 -34.650 0.000 0.00 0.00 O+0 HETATM 160 O UNK 0 -9.336 -39.270 0.000 0.00 0.00 O+0 HETATM 161 O UNK 0 -9.336 -42.350 0.000 0.00 0.00 O+0 HETATM 162 H UNK 0 -2.667 -20.020 0.000 0.00 0.00 H+0 HETATM 163 H UNK 0 6.668 -50.050 0.000 0.00 0.00 H+0 HETATM 164 H UNK 0 0.000 -29.260 0.000 0.00 0.00 H+0 HETATM 165 H UNK 0 10.669 -43.120 0.000 0.00 0.00 H+0 HETATM 166 H UNK 0 6.668 -36.190 0.000 0.00 0.00 H+0 HETATM 167 H UNK 0 -10.669 -47.740 0.000 0.00 0.00 H+0 HETATM 168 H UNK 0 -14.670 -40.810 0.000 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.335 -24.640 0.000 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.002 -29.260 0.000 0.00 0.00 H+0 HETATM 171 H UNK 0 -10.669 -33.880 0.000 0.00 0.00 H+0 HETATM 172 H UNK 0 2.667 -52.360 0.000 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.001 -50.050 0.000 0.00 0.00 H+0 HETATM 174 H UNK 0 4.001 -40.810 0.000 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.667 -43.120 0.000 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.334 -54.670 0.000 0.00 0.00 H+0 HETATM 177 H UNK 0 0.000 -47.740 0.000 0.00 0.00 H+0 HETATM 178 H UNK 0 0.000 -20.020 0.000 0.00 0.00 H+0 HETATM 179 H UNK 0 5.335 -47.740 0.000 0.00 0.00 H+0 HETATM 180 H UNK 0 2.667 -29.260 0.000 0.00 0.00 H+0 HETATM 181 H UNK 0 9.336 -45.430 0.000 0.00 0.00 H+0 HETATM 182 H UNK 0 5.335 -33.880 0.000 0.00 0.00 H+0 HETATM 183 H UNK 0 -13.337 -38.500 0.000 0.00 0.00 H+0 HETATM 184 H UNK 0 -12.003 -45.430 0.000 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.667 -24.640 0.000 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.335 -29.260 0.000 0.00 0.00 H+0 HETATM 187 H UNK 0 -8.002 -33.880 0.000 0.00 0.00 H+0 HETATM 188 H UNK 0 2.667 -38.500 0.000 0.00 0.00 H+0 HETATM 189 H UNK 0 -5.335 -43.120 0.000 0.00 0.00 H+0 HETATM 190 H UNK 0 0.000 -52.360 0.000 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.667 -47.740 0.000 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.334 -22.330 0.000 0.00 0.00 H+0 HETATM 193 H UNK 0 2.667 -47.740 0.000 0.00 0.00 H+0 HETATM 194 H UNK 0 1.334 -31.570 0.000 0.00 0.00 H+0 HETATM 195 H UNK 0 8.002 -43.120 0.000 0.00 0.00 H+0 HETATM 196 H UNK 0 4.001 -36.190 0.000 0.00 0.00 H+0 HETATM 197 H UNK 0 -12.003 -40.810 0.000 0.00 0.00 H+0 HETATM 198 H UNK 0 -10.669 -43.120 0.000 0.00 0.00 H+0 HETATM 199 H UNK 0 1.334 -22.330 0.000 0.00 0.00 H+0 HETATM 200 H UNK 0 4.001 -45.430 0.000 0.00 0.00 H+0 HETATM 201 H UNK 0 2.667 -33.880 0.000 0.00 0.00 H+0 HETATM 202 H UNK 0 0.000 -38.500 0.000 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.334 -26.950 0.000 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.001 -31.570 0.000 0.00 0.00 H+0 HETATM 205 H UNK 0 -6.668 -36.190 0.000 0.00 0.00 H+0 HETATM 206 H UNK 0 -6.668 -45.430 0.000 0.00 0.00 H+0 HETATM 207 H UNK 0 1.334 -54.670 0.000 0.00 0.00 H+0 HETATM 208 H UNK 0 -1.334 -50.050 0.000 0.00 0.00 H+0 HETATM 209 H UNK 0 -4.001 -26.950 0.000 0.00 0.00 H+0 HETATM 210 H UNK 0 -6.668 -31.570 0.000 0.00 0.00 H+0 HETATM 211 H UNK 0 -9.336 -36.190 0.000 0.00 0.00 H+0 HETATM 212 H UNK 0 1.334 -40.810 0.000 0.00 0.00 H+0 HETATM 213 H UNK 0 -4.001 -45.430 0.000 0.00 0.00 H+0 HETATM 214 H UNK 0 6.668 -45.430 0.000 0.00 0.00 H+0 HETATM 215 H UNK 0 1.334 -36.190 0.000 0.00 0.00 H+0 HETATM 216 H UNK 0 -10.669 -38.500 0.000 0.00 0.00 H+0 HETATM 217 H UNK 0 -9.336 -45.430 0.000 0.00 0.00 H+0 HETATM 218 H UNK 0 0.000 -56.980 0.000 0.00 0.00 H+0 HETATM 219 H UNK 0 1.334 -50.050 0.000 0.00 0.00 H+0 HETATM 220 H UNK 0 -1.334 -40.810 0.000 0.00 0.00 H+0 HETATM 221 H UNK 0 0.000 -24.640 0.000 0.00 0.00 H+0 HETATM 222 H UNK 0 4.565 -44.866 0.000 0.00 0.00 H+0 HETATM 223 H UNK 0 0.000 -33.880 0.000 0.00 0.00 H+0 HETATM 224 H UNK 0 -2.667 -29.260 0.000 0.00 0.00 H+0 HETATM 225 H UNK 0 -5.335 -33.880 0.000 0.00 0.00 H+0 HETATM 226 H UNK 0 -8.002 -38.500 0.000 0.00 0.00 H+0 HETATM 227 H UNK 0 -5.335 -47.740 0.000 0.00 0.00 H+0 HETATM 228 H UNK 0 5.335 -43.120 0.000 0.00 0.00 H+0 HETATM 229 H UNK 0 1.127 -36.960 0.000 0.00 0.00 H+0 HETATM 230 H UNK 0 -8.002 -43.120 0.000 0.00 0.00 H+0 HETATM 231 H UNK 0 -9.336 -40.810 0.000 0.00 0.00 H+0 CONECT 1 16 CONECT 2 17 90 CONECT 3 18 91 CONECT 4 19 92 CONECT 5 20 93 CONECT 6 21 94 CONECT 7 22 95 CONECT 8 23 96 CONECT 9 24 97 CONECT 10 25 98 CONECT 11 26 99 CONECT 12 27 100 CONECT 13 28 101 CONECT 14 30 135 CONECT 15 29 136 CONECT 16 1 88 102 CONECT 17 2 33 138 162 CONECT 18 3 34 139 163 CONECT 19 4 35 140 164 CONECT 20 5 36 144 165 CONECT 21 6 37 145 166 CONECT 22 7 39 146 167 CONECT 23 8 38 147 168 CONECT 24 9 40 141 169 CONECT 25 10 41 142 170 CONECT 26 11 42 143 171 CONECT 27 12 62 137 172 CONECT 28 13 63 148 173 CONECT 29 15 43 149 174 CONECT 30 14 44 150 175 CONECT 31 45 73 89 176 CONECT 32 46 74 88 177 CONECT 33 17 47 103 178 CONECT 34 18 48 104 179 CONECT 35 19 49 105 180 CONECT 36 20 50 106 181 CONECT 37 21 51 107 182 CONECT 38 23 52 108 183 CONECT 39 22 53 109 184 CONECT 40 24 64 110 185 CONECT 41 25 65 111 186 CONECT 42 26 66 112 187 CONECT 43 29 67 113 188 CONECT 44 30 68 114 189 CONECT 45 31 62 115 190 CONECT 46 32 63 116 191 CONECT 47 33 54 117 192 CONECT 48 34 55 118 193 CONECT 49 35 56 119 194 CONECT 50 36 69 120 195 CONECT 51 37 70 121 196 CONECT 52 38 71 122 197 CONECT 53 39 72 123 198 CONECT 54 47 76 124 199 CONECT 55 48 77 125 200 CONECT 56 49 78 126 201 CONECT 57 67 75 127 202 CONECT 58 64 79 128 203 CONECT 59 65 80 129 204 CONECT 60 66 81 130 205 CONECT 61 68 82 131 206 CONECT 62 27 45 151 207 CONECT 63 28 46 152 208 CONECT 64 40 58 153 209 CONECT 65 41 59 154 210 CONECT 66 42 60 155 211 CONECT 67 43 57 156 212 CONECT 68 44 61 157 213 CONECT 69 50 83 158 214 CONECT 70 51 84 159 215 CONECT 71 52 86 160 216 CONECT 72 53 85 161 217 CONECT 73 31 132 137 218 CONECT 74 32 148 151 219 CONECT 75 57 135 149 220 CONECT 76 54 138 153 221 CONECT 77 55 139 158 222 CONECT 78 56 140 159 223 CONECT 79 58 141 154 224 CONECT 80 59 142 155 225 CONECT 81 60 143 160 226 CONECT 82 61 150 152 227 CONECT 83 69 136 144 228 CONECT 84 70 145 156 229 CONECT 85 72 146 157 230 CONECT 86 71 147 161 231 CONECT 87 89 133 134 CONECT 88 16 32 CONECT 89 31 87 CONECT 90 2 CONECT 91 3 CONECT 92 4 CONECT 93 5 CONECT 94 6 CONECT 95 7 CONECT 96 8 CONECT 97 9 CONECT 98 10 CONECT 99 11 CONECT 100 12 CONECT 101 13 CONECT 102 16 CONECT 103 33 CONECT 104 34 CONECT 105 35 CONECT 106 36 CONECT 107 37 CONECT 108 38 CONECT 109 39 CONECT 110 40 CONECT 111 41 CONECT 112 42 CONECT 113 43 CONECT 114 44 CONECT 115 45 CONECT 116 46 CONECT 117 47 CONECT 118 48 CONECT 119 49 CONECT 120 50 CONECT 121 51 CONECT 122 52 CONECT 123 53 CONECT 124 54 CONECT 125 55 CONECT 126 56 CONECT 127 57 CONECT 128 58 CONECT 129 59 CONECT 130 60 CONECT 131 61 CONECT 132 73 CONECT 133 87 CONECT 134 87 CONECT 135 14 75 CONECT 136 15 83 CONECT 137 27 73 CONECT 138 17 76 CONECT 139 18 77 CONECT 140 19 78 CONECT 141 24 79 CONECT 142 25 80 CONECT 143 26 81 CONECT 144 20 83 CONECT 145 21 84 CONECT 146 22 85 CONECT 147 23 86 CONECT 148 28 74 CONECT 149 29 75 CONECT 150 30 82 CONECT 151 62 74 CONECT 152 63 82 CONECT 153 64 76 CONECT 154 65 79 CONECT 155 66 80 CONECT 156 67 84 CONECT 157 68 85 CONECT 158 69 77 CONECT 159 70 78 CONECT 160 71 81 CONECT 161 72 86 CONECT 162 17 CONECT 163 18 CONECT 164 19 CONECT 165 20 CONECT 166 21 CONECT 167 22 CONECT 168 23 CONECT 169 24 CONECT 170 25 CONECT 171 26 CONECT 172 27 CONECT 173 28 CONECT 174 29 CONECT 175 30 CONECT 176 31 CONECT 177 32 CONECT 178 33 CONECT 179 34 CONECT 180 35 CONECT 181 36 CONECT 182 37 CONECT 183 38 CONECT 184 39 CONECT 185 40 CONECT 186 41 CONECT 187 42 CONECT 188 43 CONECT 189 44 CONECT 190 45 CONECT 191 46 CONECT 192 47 CONECT 193 48 CONECT 194 49 CONECT 195 50 CONECT 196 51 CONECT 197 52 CONECT 198 53 CONECT 199 54 CONECT 200 55 CONECT 201 56 CONECT 202 57 CONECT 203 58 CONECT 204 59 CONECT 205 60 CONECT 206 61 CONECT 207 62 CONECT 208 63 CONECT 209 64 CONECT 210 65 CONECT 211 66 CONECT 212 67 CONECT 213 68 CONECT 214 69 CONECT 215 70 CONECT 216 71 CONECT 217 72 CONECT 218 73 CONECT 219 74 CONECT 220 75 CONECT 221 76 CONECT 222 77 CONECT 223 78 CONECT 224 79 CONECT 225 80 CONECT 226 81 CONECT 227 82 CONECT 228 83 CONECT 229 84 CONECT 230 85 CONECT 231 86 MASTER 0 0 0 0 0 0 0 0 231 0 488 0 END 3D PDB for HMDB0304373 (Glc3Man9GlcNAc2)COMPND HMDB0304373 HETATM 1 C1 UNL 1 1.183 5.491 -0.382 1.00 0.00 C HETATM 2 C2 UNL 1 1.682 6.492 0.573 1.00 0.00 C HETATM 3 O1 UNL 1 1.956 7.772 0.161 1.00 0.00 O HETATM 4 N1 UNL 1 1.857 6.163 1.799 1.00 0.00 N HETATM 5 C3 UNL 1 1.603 4.870 2.337 1.00 0.00 C HETATM 6 C4 UNL 1 2.820 4.355 3.065 1.00 0.00 C HETATM 7 O2 UNL 1 3.944 5.107 2.873 1.00 0.00 O HETATM 8 C5 UNL 1 5.032 4.414 2.404 1.00 0.00 C HETATM 9 C6 UNL 1 6.181 4.611 3.357 1.00 0.00 C HETATM 10 C7 UNL 1 5.959 4.051 4.726 1.00 0.00 C HETATM 11 O3 UNL 1 5.922 2.658 4.758 1.00 0.00 O HETATM 12 O4 UNL 1 7.395 4.190 2.807 1.00 0.00 O HETATM 13 C8 UNL 1 7.208 3.188 1.855 1.00 0.00 C HETATM 14 O5 UNL 1 8.483 2.789 1.460 1.00 0.00 O HETATM 15 C9 UNL 1 6.537 3.793 0.613 1.00 0.00 C HETATM 16 N2 UNL 1 7.502 4.297 -0.310 1.00 0.00 N HETATM 17 C10 UNL 1 7.639 3.771 -1.627 1.00 0.00 C HETATM 18 O6 UNL 1 6.867 2.817 -1.984 1.00 0.00 O HETATM 19 O7 UNL 1 8.557 4.237 -2.533 1.00 0.00 O HETATM 20 C11 UNL 1 5.528 4.875 1.043 1.00 0.00 C HETATM 21 O8 UNL 1 4.539 4.884 0.088 1.00 0.00 O HETATM 22 O9 UNL 1 2.518 4.209 4.433 1.00 0.00 O HETATM 23 C12 UNL 1 1.590 3.251 4.652 1.00 0.00 C HETATM 24 C13 UNL 1 2.083 1.828 4.586 1.00 0.00 C HETATM 25 O10 UNL 1 3.089 1.632 5.562 1.00 0.00 O HETATM 26 C14 UNL 1 0.345 3.492 3.854 1.00 0.00 C HETATM 27 O11 UNL 1 0.212 2.668 2.732 1.00 0.00 O HETATM 28 C15 UNL 1 -0.769 1.720 2.867 1.00 0.00 C HETATM 29 O12 UNL 1 -0.256 0.527 2.451 1.00 0.00 O HETATM 30 C16 UNL 1 -1.090 -0.488 2.182 1.00 0.00 C HETATM 31 C17 UNL 1 -0.637 -1.188 0.884 1.00 0.00 C HETATM 32 O13 UNL 1 -0.506 -0.247 -0.088 1.00 0.00 O HETATM 33 C18 UNL 1 -0.230 -0.706 -1.371 1.00 0.00 C HETATM 34 O14 UNL 1 -1.055 -0.041 -2.218 1.00 0.00 O HETATM 35 C19 UNL 1 -0.846 -0.198 -3.575 1.00 0.00 C HETATM 36 C20 UNL 1 -2.038 -0.627 -4.330 1.00 0.00 C HETATM 37 O15 UNL 1 -3.037 0.352 -4.296 1.00 0.00 O HETATM 38 C21 UNL 1 -2.708 1.487 -4.979 1.00 0.00 C HETATM 39 O16 UNL 1 -3.759 1.682 -5.919 1.00 0.00 O HETATM 40 C22 UNL 1 -4.933 1.515 -5.207 1.00 0.00 C HETATM 41 C23 UNL 1 -6.120 1.323 -6.125 1.00 0.00 C HETATM 42 O17 UNL 1 -5.882 0.179 -6.885 1.00 0.00 O HETATM 43 C24 UNL 1 -5.126 2.695 -4.285 1.00 0.00 C HETATM 44 O18 UNL 1 -6.282 2.578 -3.552 1.00 0.00 O HETATM 45 C25 UNL 1 -3.968 2.690 -3.300 1.00 0.00 C HETATM 46 O19 UNL 1 -4.042 3.748 -2.401 1.00 0.00 O HETATM 47 C26 UNL 1 -2.716 2.738 -4.132 1.00 0.00 C HETATM 48 O20 UNL 1 -2.690 3.867 -4.961 1.00 0.00 O HETATM 49 C27 UNL 1 -1.552 4.643 -4.796 1.00 0.00 C HETATM 50 O21 UNL 1 -0.770 4.658 -5.954 1.00 0.00 O HETATM 51 C28 UNL 1 -1.402 5.326 -6.997 1.00 0.00 C HETATM 52 C29 UNL 1 -0.599 5.157 -8.251 1.00 0.00 C HETATM 53 O22 UNL 1 0.689 5.646 -8.166 1.00 0.00 O HETATM 54 C30 UNL 1 -1.429 6.795 -6.639 1.00 0.00 C HETATM 55 O23 UNL 1 -1.867 7.577 -7.705 1.00 0.00 O HETATM 56 C31 UNL 1 -2.325 6.943 -5.437 1.00 0.00 C HETATM 57 O24 UNL 1 -2.145 8.265 -4.965 1.00 0.00 O HETATM 58 C32 UNL 1 -1.876 6.044 -4.330 1.00 0.00 C HETATM 59 O25 UNL 1 -0.806 6.632 -3.687 1.00 0.00 O HETATM 60 C33 UNL 1 0.438 -0.940 -3.842 1.00 0.00 C HETATM 61 O26 UNL 1 0.692 -1.099 -5.190 1.00 0.00 O HETATM 62 C34 UNL 1 1.483 -0.119 -3.131 1.00 0.00 C HETATM 63 O27 UNL 1 2.760 -0.324 -3.532 1.00 0.00 O HETATM 64 C35 UNL 1 3.561 0.765 -3.665 1.00 0.00 C HETATM 65 O28 UNL 1 4.785 0.587 -3.049 1.00 0.00 O HETATM 66 C36 UNL 1 5.485 -0.481 -3.617 1.00 0.00 C HETATM 67 C37 UNL 1 6.787 -0.619 -2.852 1.00 0.00 C HETATM 68 O29 UNL 1 7.452 -1.707 -3.448 1.00 0.00 O HETATM 69 C38 UNL 1 5.831 -0.284 -5.072 1.00 0.00 C HETATM 70 O30 UNL 1 6.309 -1.496 -5.565 1.00 0.00 O HETATM 71 C39 UNL 1 4.503 -0.040 -5.806 1.00 0.00 C HETATM 72 O31 UNL 1 4.691 0.227 -7.158 1.00 0.00 O HETATM 73 C40 UNL 1 3.894 1.144 -5.121 1.00 0.00 C HETATM 74 O32 UNL 1 4.924 2.095 -4.959 1.00 0.00 O HETATM 75 C41 UNL 1 4.601 3.368 -5.340 1.00 0.00 C HETATM 76 O33 UNL 1 4.660 4.179 -4.198 1.00 0.00 O HETATM 77 C42 UNL 1 4.303 5.479 -4.402 1.00 0.00 C HETATM 78 C43 UNL 1 2.789 5.684 -4.429 1.00 0.00 C HETATM 79 O34 UNL 1 2.559 7.047 -4.639 1.00 0.00 O HETATM 80 C44 UNL 1 4.863 6.076 -5.659 1.00 0.00 C HETATM 81 O35 UNL 1 5.259 7.386 -5.374 1.00 0.00 O HETATM 82 C45 UNL 1 6.060 5.254 -6.071 1.00 0.00 C HETATM 83 O36 UNL 1 6.672 5.872 -7.145 1.00 0.00 O HETATM 84 C46 UNL 1 5.606 3.854 -6.360 1.00 0.00 C HETATM 85 O37 UNL 1 5.004 3.804 -7.635 1.00 0.00 O HETATM 86 C47 UNL 1 1.272 -0.443 -1.628 1.00 0.00 C HETATM 87 O38 UNL 1 1.979 -1.602 -1.377 1.00 0.00 O HETATM 88 C48 UNL 1 -2.553 -0.312 2.286 1.00 0.00 C HETATM 89 O39 UNL 1 -3.014 -0.915 3.478 1.00 0.00 O HETATM 90 C49 UNL 1 -3.068 1.074 2.244 1.00 0.00 C HETATM 91 O40 UNL 1 -4.192 1.240 1.473 1.00 0.00 O HETATM 92 C50 UNL 1 -5.252 1.853 2.120 1.00 0.00 C HETATM 93 O41 UNL 1 -5.668 3.009 1.452 1.00 0.00 O HETATM 94 C51 UNL 1 -6.751 2.734 0.612 1.00 0.00 C HETATM 95 C52 UNL 1 -7.031 3.986 -0.195 1.00 0.00 C HETATM 96 O42 UNL 1 -8.112 3.772 -1.051 1.00 0.00 O HETATM 97 C53 UNL 1 -8.017 2.415 1.366 1.00 0.00 C HETATM 98 O43 UNL 1 -8.777 1.470 0.717 1.00 0.00 O HETATM 99 C54 UNL 1 -7.650 1.931 2.723 1.00 0.00 C HETATM 100 O44 UNL 1 -7.284 2.940 3.612 1.00 0.00 O HETATM 101 C55 UNL 1 -6.377 1.011 2.572 1.00 0.00 C HETATM 102 O45 UNL 1 -6.777 -0.047 1.809 1.00 0.00 O HETATM 103 C56 UNL 1 -7.104 -1.138 2.550 1.00 0.00 C HETATM 104 O46 UNL 1 -8.525 -1.263 2.536 1.00 0.00 O HETATM 105 C57 UNL 1 -8.919 -2.085 3.584 1.00 0.00 C HETATM 106 C58 UNL 1 -9.201 -1.244 4.837 1.00 0.00 C HETATM 107 O47 UNL 1 -10.239 -0.370 4.440 1.00 0.00 O HETATM 108 C59 UNL 1 -8.098 -3.279 3.849 1.00 0.00 C HETATM 109 O48 UNL 1 -8.660 -4.376 3.157 1.00 0.00 O HETATM 110 C60 UNL 1 -6.645 -3.248 3.546 1.00 0.00 C HETATM 111 O49 UNL 1 -5.875 -2.619 4.494 1.00 0.00 O HETATM 112 C61 UNL 1 -6.485 -2.420 2.214 1.00 0.00 C HETATM 113 O50 UNL 1 -5.158 -2.425 1.916 1.00 0.00 O HETATM 114 C62 UNL 1 -4.806 -3.314 0.913 1.00 0.00 C HETATM 115 O51 UNL 1 -4.435 -2.553 -0.217 1.00 0.00 O HETATM 116 C63 UNL 1 -4.361 -3.390 -1.337 1.00 0.00 C HETATM 117 C64 UNL 1 -5.572 -3.226 -2.232 1.00 0.00 C HETATM 118 O52 UNL 1 -5.650 -1.917 -2.672 1.00 0.00 O HETATM 119 C65 UNL 1 -4.154 -4.849 -0.967 1.00 0.00 C HETATM 120 O53 UNL 1 -3.695 -5.574 -2.081 1.00 0.00 O HETATM 121 C66 UNL 1 -3.159 -5.006 0.141 1.00 0.00 C HETATM 122 O54 UNL 1 -1.904 -4.537 -0.212 1.00 0.00 O HETATM 123 C67 UNL 1 -0.967 -5.537 0.079 1.00 0.00 C HETATM 124 O55 UNL 1 -0.418 -5.955 -1.150 1.00 0.00 O HETATM 125 C68 UNL 1 0.421 -7.026 -0.998 1.00 0.00 C HETATM 126 C69 UNL 1 -0.315 -8.238 -1.575 1.00 0.00 C HETATM 127 O56 UNL 1 -0.584 -7.958 -2.933 1.00 0.00 O HETATM 128 C70 UNL 1 0.737 -7.313 0.450 1.00 0.00 C HETATM 129 O57 UNL 1 1.766 -8.278 0.417 1.00 0.00 O HETATM 130 C71 UNL 1 1.124 -6.123 1.227 1.00 0.00 C HETATM 131 O58 UNL 1 0.993 -6.331 2.614 1.00 0.00 O HETATM 132 C72 UNL 1 2.137 -5.883 3.267 1.00 0.00 C HETATM 133 O59 UNL 1 1.717 -4.758 4.002 1.00 0.00 O HETATM 134 C73 UNL 1 2.768 -4.082 4.569 1.00 0.00 C HETATM 135 C74 UNL 1 3.422 -3.110 3.602 1.00 0.00 C HETATM 136 O60 UNL 1 2.480 -2.181 3.186 1.00 0.00 O HETATM 137 C75 UNL 1 3.778 -4.976 5.229 1.00 0.00 C HETATM 138 O61 UNL 1 4.147 -4.450 6.455 1.00 0.00 O HETATM 139 C76 UNL 1 3.248 -6.365 5.442 1.00 0.00 C HETATM 140 O62 UNL 1 4.211 -7.174 6.026 1.00 0.00 O HETATM 141 C77 UNL 1 3.783 -7.581 7.292 1.00 0.00 C HETATM 142 O63 UNL 1 3.619 -8.957 7.343 1.00 0.00 O HETATM 143 C78 UNL 1 4.811 -9.645 7.137 1.00 0.00 C HETATM 144 C79 UNL 1 4.556 -11.107 6.835 1.00 0.00 C HETATM 145 O64 UNL 1 3.883 -11.708 7.905 1.00 0.00 O HETATM 146 C80 UNL 1 5.697 -9.441 8.328 1.00 0.00 C HETATM 147 O65 UNL 1 6.987 -9.054 7.980 1.00 0.00 O HETATM 148 C81 UNL 1 5.063 -8.397 9.228 1.00 0.00 C HETATM 149 O66 UNL 1 3.893 -8.951 9.726 1.00 0.00 O HETATM 150 C82 UNL 1 4.696 -7.162 8.396 1.00 0.00 C HETATM 151 O67 UNL 1 5.833 -6.504 7.990 1.00 0.00 O HETATM 152 C83 UNL 1 2.674 -6.950 4.157 1.00 0.00 C HETATM 153 O68 UNL 1 1.636 -7.819 4.490 1.00 0.00 O HETATM 154 C84 UNL 1 0.153 -4.979 0.914 1.00 0.00 C HETATM 155 O69 UNL 1 0.858 -3.990 0.180 1.00 0.00 O HETATM 156 C85 UNL 1 -3.697 -4.196 1.342 1.00 0.00 C HETATM 157 O70 UNL 1 -3.997 -5.098 2.351 1.00 0.00 O HETATM 158 C86 UNL 1 -1.970 2.096 2.008 1.00 0.00 C HETATM 159 O71 UNL 1 -1.715 2.319 0.692 1.00 0.00 O HETATM 160 C87 UNL 1 0.404 4.885 3.316 1.00 0.00 C HETATM 161 O72 UNL 1 -0.684 5.295 2.593 1.00 0.00 O HETATM 162 H1 UNL 1 1.032 5.972 -1.361 1.00 0.00 H HETATM 163 H2 UNL 1 1.840 4.598 -0.411 1.00 0.00 H HETATM 164 H3 UNL 1 0.154 5.130 -0.086 1.00 0.00 H HETATM 165 H4 UNL 1 1.739 8.523 0.817 1.00 0.00 H HETATM 166 H5 UNL 1 1.332 4.156 1.550 1.00 0.00 H HETATM 167 H6 UNL 1 3.010 3.325 2.724 1.00 0.00 H HETATM 168 H7 UNL 1 4.858 3.327 2.287 1.00 0.00 H HETATM 169 H8 UNL 1 6.295 5.723 3.492 1.00 0.00 H HETATM 170 H9 UNL 1 5.092 4.525 5.178 1.00 0.00 H HETATM 171 H10 UNL 1 6.847 4.385 5.339 1.00 0.00 H HETATM 172 H11 UNL 1 5.956 2.364 5.703 1.00 0.00 H HETATM 173 H12 UNL 1 6.677 2.319 2.239 1.00 0.00 H HETATM 174 H13 UNL 1 8.637 1.826 1.491 1.00 0.00 H HETATM 175 H14 UNL 1 6.002 2.951 0.129 1.00 0.00 H HETATM 176 H15 UNL 1 8.151 5.079 -0.051 1.00 0.00 H HETATM 177 H16 UNL 1 8.957 3.595 -3.201 1.00 0.00 H HETATM 178 H17 UNL 1 6.076 5.812 1.118 1.00 0.00 H HETATM 179 H18 UNL 1 4.088 4.021 0.038 1.00 0.00 H HETATM 180 H19 UNL 1 1.281 3.363 5.747 1.00 0.00 H HETATM 181 H20 UNL 1 2.568 1.583 3.623 1.00 0.00 H HETATM 182 H21 UNL 1 1.290 1.098 4.856 1.00 0.00 H HETATM 183 H22 UNL 1 2.871 2.208 6.359 1.00 0.00 H HETATM 184 H23 UNL 1 -0.545 3.263 4.510 1.00 0.00 H HETATM 185 H24 UNL 1 -1.218 1.718 3.898 1.00 0.00 H HETATM 186 H25 UNL 1 -0.790 -1.309 2.961 1.00 0.00 H HETATM 187 H26 UNL 1 -1.280 -2.033 0.642 1.00 0.00 H HETATM 188 H27 UNL 1 0.417 -1.529 1.124 1.00 0.00 H HETATM 189 H28 UNL 1 -0.356 -1.829 -1.316 1.00 0.00 H HETATM 190 H29 UNL 1 -0.606 0.857 -3.941 1.00 0.00 H HETATM 191 H30 UNL 1 -2.480 -1.562 -3.923 1.00 0.00 H HETATM 192 H31 UNL 1 -1.805 -0.839 -5.395 1.00 0.00 H HETATM 193 H32 UNL 1 -1.723 1.478 -5.491 1.00 0.00 H HETATM 194 H33 UNL 1 -4.910 0.600 -4.566 1.00 0.00 H HETATM 195 H34 UNL 1 -6.222 2.173 -6.828 1.00 0.00 H HETATM 196 H35 UNL 1 -7.029 1.158 -5.520 1.00 0.00 H HETATM 197 H36 UNL 1 -5.368 -0.498 -6.359 1.00 0.00 H HETATM 198 H37 UNL 1 -5.100 3.618 -4.907 1.00 0.00 H HETATM 199 H38 UNL 1 -6.726 3.485 -3.573 1.00 0.00 H HETATM 200 H39 UNL 1 -3.983 1.754 -2.739 1.00 0.00 H HETATM 201 H40 UNL 1 -4.555 4.489 -2.814 1.00 0.00 H HETATM 202 H41 UNL 1 -1.790 2.785 -3.542 1.00 0.00 H HETATM 203 H42 UNL 1 -0.927 4.176 -4.017 1.00 0.00 H HETATM 204 H43 UNL 1 -2.433 4.922 -7.113 1.00 0.00 H HETATM 205 H44 UNL 1 -1.125 5.729 -9.053 1.00 0.00 H HETATM 206 H45 UNL 1 -0.574 4.107 -8.587 1.00 0.00 H HETATM 207 H46 UNL 1 1.189 5.214 -8.921 1.00 0.00 H HETATM 208 H47 UNL 1 -0.404 7.100 -6.341 1.00 0.00 H HETATM 209 H48 UNL 1 -1.095 7.620 -8.352 1.00 0.00 H HETATM 210 H49 UNL 1 -3.369 6.775 -5.766 1.00 0.00 H HETATM 211 H50 UNL 1 -2.728 8.857 -5.495 1.00 0.00 H HETATM 212 H51 UNL 1 -2.720 5.956 -3.619 1.00 0.00 H HETATM 213 H52 UNL 1 -0.379 7.271 -4.308 1.00 0.00 H HETATM 214 H53 UNL 1 0.405 -1.982 -3.427 1.00 0.00 H HETATM 215 H54 UNL 1 0.303 -1.972 -5.524 1.00 0.00 H HETATM 216 H55 UNL 1 1.210 0.980 -3.131 1.00 0.00 H HETATM 217 H56 UNL 1 3.064 1.664 -3.277 1.00 0.00 H HETATM 218 H57 UNL 1 4.902 -1.429 -3.555 1.00 0.00 H HETATM 219 H58 UNL 1 6.643 -0.762 -1.775 1.00 0.00 H HETATM 220 H59 UNL 1 7.397 0.279 -3.097 1.00 0.00 H HETATM 221 H60 UNL 1 6.920 -2.536 -3.357 1.00 0.00 H HETATM 222 H61 UNL 1 6.516 0.567 -5.249 1.00 0.00 H HETATM 223 H62 UNL 1 6.066 -1.645 -6.522 1.00 0.00 H HETATM 224 H63 UNL 1 3.940 -0.969 -5.720 1.00 0.00 H HETATM 225 H64 UNL 1 3.995 0.923 -7.388 1.00 0.00 H HETATM 226 H65 UNL 1 3.065 1.614 -5.610 1.00 0.00 H HETATM 227 H66 UNL 1 3.580 3.495 -5.747 1.00 0.00 H HETATM 228 H67 UNL 1 4.658 6.076 -3.523 1.00 0.00 H HETATM 229 H68 UNL 1 2.415 5.142 -5.296 1.00 0.00 H HETATM 230 H69 UNL 1 2.329 5.357 -3.473 1.00 0.00 H HETATM 231 H70 UNL 1 2.894 7.543 -3.830 1.00 0.00 H HETATM 232 H71 UNL 1 4.091 6.143 -6.456 1.00 0.00 H HETATM 233 H72 UNL 1 5.710 7.449 -4.503 1.00 0.00 H HETATM 234 H73 UNL 1 6.748 5.217 -5.207 1.00 0.00 H HETATM 235 H74 UNL 1 7.206 6.668 -6.844 1.00 0.00 H HETATM 236 H75 UNL 1 6.502 3.196 -6.309 1.00 0.00 H HETATM 237 H76 UNL 1 4.602 4.692 -7.812 1.00 0.00 H HETATM 238 H77 UNL 1 1.650 0.374 -1.008 1.00 0.00 H HETATM 239 H78 UNL 1 1.918 -2.248 -2.122 1.00 0.00 H HETATM 240 H79 UNL 1 -2.995 -0.878 1.405 1.00 0.00 H HETATM 241 H80 UNL 1 -2.294 -0.823 4.128 1.00 0.00 H HETATM 242 H81 UNL 1 -3.413 1.363 3.298 1.00 0.00 H HETATM 243 H82 UNL 1 -4.755 2.257 3.093 1.00 0.00 H HETATM 244 H83 UNL 1 -6.503 1.895 -0.067 1.00 0.00 H HETATM 245 H84 UNL 1 -7.357 4.828 0.479 1.00 0.00 H HETATM 246 H85 UNL 1 -6.134 4.352 -0.732 1.00 0.00 H HETATM 247 H86 UNL 1 -8.954 3.782 -0.494 1.00 0.00 H HETATM 248 H87 UNL 1 -8.592 3.379 1.523 1.00 0.00 H HETATM 249 H88 UNL 1 -8.240 1.094 -0.022 1.00 0.00 H HETATM 250 H89 UNL 1 -8.373 1.291 3.223 1.00 0.00 H HETATM 251 H90 UNL 1 -8.008 3.613 3.591 1.00 0.00 H HETATM 252 H91 UNL 1 -6.247 0.730 3.658 1.00 0.00 H HETATM 253 H92 UNL 1 -6.834 -0.867 3.632 1.00 0.00 H HETATM 254 H93 UNL 1 -9.953 -2.435 3.284 1.00 0.00 H HETATM 255 H94 UNL 1 -8.332 -0.697 5.196 1.00 0.00 H HETATM 256 H95 UNL 1 -9.648 -1.949 5.575 1.00 0.00 H HETATM 257 H96 UNL 1 -10.447 0.281 5.132 1.00 0.00 H HETATM 258 H97 UNL 1 -8.199 -3.535 4.935 1.00 0.00 H HETATM 259 H98 UNL 1 -9.329 -4.799 3.745 1.00 0.00 H HETATM 260 H99 UNL 1 -6.320 -4.253 3.283 1.00 0.00 H HETATM 261 HA0 UNL 1 -4.964 -3.013 4.528 1.00 0.00 H HETATM 262 HA1 UNL 1 -7.042 -3.060 1.466 1.00 0.00 H HETATM 263 HA2 UNL 1 -5.704 -3.937 0.638 1.00 0.00 H HETATM 264 HA3 UNL 1 -3.477 -3.073 -1.918 1.00 0.00 H HETATM 265 HA4 UNL 1 -5.397 -3.878 -3.110 1.00 0.00 H HETATM 266 HA5 UNL 1 -6.515 -3.459 -1.696 1.00 0.00 H HETATM 267 HA6 UNL 1 -6.185 -1.332 -2.105 1.00 0.00 H HETATM 268 HA7 UNL 1 -5.106 -5.298 -0.682 1.00 0.00 H HETATM 269 HA8 UNL 1 -2.975 -5.117 -2.564 1.00 0.00 H HETATM 270 HA9 UNL 1 -3.123 -6.055 0.462 1.00 0.00 H HETATM 271 HB0 UNL 1 -1.439 -6.382 0.591 1.00 0.00 H HETATM 272 HB1 UNL 1 1.353 -6.904 -1.600 1.00 0.00 H HETATM 273 HB2 UNL 1 0.261 -9.163 -1.469 1.00 0.00 H HETATM 274 HB3 UNL 1 -1.305 -8.367 -1.108 1.00 0.00 H HETATM 275 HB4 UNL 1 -0.355 -8.731 -3.498 1.00 0.00 H HETATM 276 HB5 UNL 1 -0.132 -7.855 0.885 1.00 0.00 H HETATM 277 HB6 UNL 1 2.358 -8.208 1.206 1.00 0.00 H HETATM 278 HB7 UNL 1 2.168 -5.760 1.002 1.00 0.00 H HETATM 279 HB8 UNL 1 2.838 -5.506 2.501 1.00 0.00 H HETATM 280 HB9 UNL 1 2.322 -3.437 5.373 1.00 0.00 H HETATM 281 HC0 UNL 1 3.845 -3.618 2.727 1.00 0.00 H HETATM 282 HC1 UNL 1 4.256 -2.614 4.137 1.00 0.00 H HETATM 283 HC2 UNL 1 2.703 -1.912 2.263 1.00 0.00 H HETATM 284 HC3 UNL 1 4.666 -5.047 4.555 1.00 0.00 H HETATM 285 HC4 UNL 1 4.494 -3.530 6.329 1.00 0.00 H HETATM 286 HC5 UNL 1 2.389 -6.265 6.145 1.00 0.00 H HETATM 287 HC6 UNL 1 2.764 -7.149 7.510 1.00 0.00 H HETATM 288 HC7 UNL 1 5.344 -9.238 6.227 1.00 0.00 H HETATM 289 HC8 UNL 1 5.510 -11.617 6.617 1.00 0.00 H HETATM 290 HC9 UNL 1 3.915 -11.183 5.949 1.00 0.00 H HETATM 291 HD0 UNL 1 2.920 -11.847 7.685 1.00 0.00 H HETATM 292 HD1 UNL 1 5.803 -10.407 8.876 1.00 0.00 H HETATM 293 HD2 UNL 1 7.276 -9.507 7.177 1.00 0.00 H HETATM 294 HD3 UNL 1 5.716 -8.123 10.084 1.00 0.00 H HETATM 295 HD4 UNL 1 4.017 -9.867 10.087 1.00 0.00 H HETATM 296 HD5 UNL 1 4.169 -6.491 9.134 1.00 0.00 H HETATM 297 HD6 UNL 1 6.083 -6.806 7.093 1.00 0.00 H HETATM 298 HD7 UNL 1 3.510 -7.489 3.663 1.00 0.00 H HETATM 299 HD8 UNL 1 1.003 -7.403 5.120 1.00 0.00 H HETATM 300 HD9 UNL 1 -0.289 -4.555 1.828 1.00 0.00 H HETATM 301 HE0 UNL 1 0.583 -3.988 -0.775 1.00 0.00 H HETATM 302 HE1 UNL 1 -2.831 -3.590 1.751 1.00 0.00 H HETATM 303 HE2 UNL 1 -4.636 -5.770 1.997 1.00 0.00 H HETATM 304 HE3 UNL 1 -2.295 3.097 2.437 1.00 0.00 H HETATM 305 HE4 UNL 1 -0.749 2.424 0.507 1.00 0.00 H HETATM 306 HE5 UNL 1 0.691 5.633 4.114 1.00 0.00 H HETATM 307 HE6 UNL 1 -1.469 5.345 3.187 1.00 0.00 H CONECT 1 2 162 163 164 CONECT 2 3 4 4 CONECT 3 165 CONECT 4 5 CONECT 5 6 160 166 CONECT 6 7 22 167 CONECT 7 8 CONECT 8 9 20 168 CONECT 9 10 12 169 CONECT 10 11 170 171 CONECT 11 172 CONECT 12 13 CONECT 13 14 15 173 CONECT 14 174 CONECT 15 16 20 175 CONECT 16 17 176 CONECT 17 18 18 19 CONECT 19 177 CONECT 20 21 178 CONECT 21 179 CONECT 22 23 CONECT 23 24 26 180 CONECT 24 25 181 182 CONECT 25 183 CONECT 26 27 160 184 CONECT 27 28 CONECT 28 29 158 185 CONECT 29 30 CONECT 30 31 88 186 CONECT 31 32 187 188 CONECT 32 33 CONECT 33 34 86 189 CONECT 34 35 CONECT 35 36 60 190 CONECT 36 37 191 192 CONECT 37 38 CONECT 38 39 47 193 CONECT 39 40 CONECT 40 41 43 194 CONECT 41 42 195 196 CONECT 42 197 CONECT 43 44 45 198 CONECT 44 199 CONECT 45 46 47 200 CONECT 46 201 CONECT 47 48 202 CONECT 48 49 CONECT 49 50 58 203 CONECT 50 51 CONECT 51 52 54 204 CONECT 52 53 205 206 CONECT 53 207 CONECT 54 55 56 208 CONECT 55 209 CONECT 56 57 58 210 CONECT 57 211 CONECT 58 59 212 CONECT 59 213 CONECT 60 61 62 214 CONECT 61 215 CONECT 62 63 86 216 CONECT 63 64 CONECT 64 65 73 217 CONECT 65 66 CONECT 66 67 69 218 CONECT 67 68 219 220 CONECT 68 221 CONECT 69 70 71 222 CONECT 70 223 CONECT 71 72 73 224 CONECT 72 225 CONECT 73 74 226 CONECT 74 75 CONECT 75 76 84 227 CONECT 76 77 CONECT 77 78 80 228 CONECT 78 79 229 230 CONECT 79 231 CONECT 80 81 82 232 CONECT 81 233 CONECT 82 83 84 234 CONECT 83 235 CONECT 84 85 236 CONECT 85 237 CONECT 86 87 238 CONECT 87 239 CONECT 88 89 90 240 CONECT 89 241 CONECT 90 91 158 242 CONECT 91 92 CONECT 92 93 101 243 CONECT 93 94 CONECT 94 95 97 244 CONECT 95 96 245 246 CONECT 96 247 CONECT 97 98 99 248 CONECT 98 249 CONECT 99 100 101 250 CONECT 100 251 CONECT 101 102 252 CONECT 102 103 CONECT 103 104 112 253 CONECT 104 105 CONECT 105 106 108 254 CONECT 106 107 255 256 CONECT 107 257 CONECT 108 109 110 258 CONECT 109 259 CONECT 110 111 112 260 CONECT 111 261 CONECT 112 113 262 CONECT 113 114 CONECT 114 115 156 263 CONECT 115 116 CONECT 116 117 119 264 CONECT 117 118 265 266 CONECT 118 267 CONECT 119 120 121 268 CONECT 120 269 CONECT 121 122 156 270 CONECT 122 123 CONECT 123 124 154 271 CONECT 124 125 CONECT 125 126 128 272 CONECT 126 127 273 274 CONECT 127 275 CONECT 128 129 130 276 CONECT 129 277 CONECT 130 131 154 278 CONECT 131 132 CONECT 132 133 152 279 CONECT 133 134 CONECT 134 135 137 280 CONECT 135 136 281 282 CONECT 136 283 CONECT 137 138 139 284 CONECT 138 285 CONECT 139 140 152 286 CONECT 140 141 CONECT 141 142 150 287 CONECT 142 143 CONECT 143 144 146 288 CONECT 144 145 289 290 CONECT 145 291 CONECT 146 147 148 292 CONECT 147 293 CONECT 148 149 150 294 CONECT 149 295 CONECT 150 151 296 CONECT 151 297 CONECT 152 153 298 CONECT 153 299 CONECT 154 155 300 CONECT 155 301 CONECT 156 157 302 CONECT 157 303 CONECT 158 159 304 CONECT 159 305 CONECT 160 161 306 CONECT 161 307 END SMILES for HMDB0304373 (Glc3Man9GlcNAc2)[H]C1(O)OC([H])(CO)C([H])(OC2([H])O[C@]([H])(CO)C([H])(O[C@]3([H])O[C@]([H])(CO[C@@]4([H])O[C@]([H])(CO[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O)[C@@]5([H])O)C4([H])O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])NC(O)=O INCHI for HMDB0304373 (Glc3Man9GlcNAc2)InChI=1S/C87H146N2O72/c1-16(102)88-32-46(116)63(28(13-101)148-74(32)151-62-27(12-100)137-73(132)31(45(62)115)89-87(133)134)152-82-61(131)68(44(114)30(150-82)14-135-75-57(127)67(156-84-70(51(121)37(107)21(6-94)145-84)159-78-56(126)49(119)35(105)19(4-92)140-78)43(113)29(149-75)15-136-83-69(50(120)36(106)20(5-93)144-83)158-77-55(125)48(118)34(104)18(3-91)139-77)157-85-72(53(123)39(109)22(7-95)146-85)161-86-71(52(122)38(108)23(8-96)147-86)160-81-60(130)66(42(112)26(11-99)143-81)155-80-59(129)65(41(111)25(10-98)142-80)154-79-58(128)64(40(110)24(9-97)141-79)153-76-54(124)47(117)33(103)17(2-90)138-76/h17-86,89-101,103-132H,2-15H2,1H3,(H,88,102)(H,133,134)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27?,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+,51+,52?,53+,54-,55+,56+,57+,58-,59-,60?,61+,62?,63?,64+,65+,66?,67+,68+,69+,70+,71?,72?,73?,74?,75+,76-,77-,78-,79-,80-,81-,82+,83+,84-,85-,86-/m1/s1 3D Structure for HMDB0304373 (Glc3Man9GlcNAc2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C87H146N2O72 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2372.067 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2370.782455349 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(3R,4R,6R)-2-{[(4R,5R)-5-(carboxyamino)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-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,4S,5S,6R)-3-{[(2R,5S,6R)-3-{[(2R,5R,6R)-4-{[(2R,3R,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}-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}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(3R,4R,6R)-2-{[(4R,5R)-5-(carboxyamino)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-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,4S,5S,6R)-3-{[(2R,5S,6R)-3-{[(2R,5R,6R)-4-{[(2R,3R,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}-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}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C1(O)OC([H])(CO)C([H])(OC2([H])O[C@]([H])(CO)C([H])(O[C@]3([H])O[C@]([H])(CO[C@@]4([H])O[C@]([H])(CO[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O)[C@@]5([H])O)C4([H])O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])NC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C87H146N2O72/c1-16(102)88-32-46(116)63(28(13-101)148-74(32)151-62-27(12-100)137-73(132)31(45(62)115)89-87(133)134)152-82-61(131)68(44(114)30(150-82)14-135-75-57(127)67(156-84-70(51(121)37(107)21(6-94)145-84)159-78-56(126)49(119)35(105)19(4-92)140-78)43(113)29(149-75)15-136-83-69(50(120)36(106)20(5-93)144-83)158-77-55(125)48(118)34(104)18(3-91)139-77)157-85-72(53(123)39(109)22(7-95)146-85)161-86-71(52(122)38(108)23(8-96)147-86)160-81-60(130)66(42(112)26(11-99)143-81)155-80-59(129)65(41(111)25(10-98)142-80)154-79-58(128)64(40(110)24(9-97)141-79)153-76-54(124)47(117)33(103)17(2-90)138-76/h17-86,89-101,103-132H,2-15H2,1H3,(H,88,102)(H,133,134)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27?,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+,51+,52?,53+,54-,55+,56+,57+,58-,59-,60?,61+,62?,63?,64+,65+,66?,67+,68+,69+,70+,71?,72?,73?,74?,75+,76-,77-,78-,79-,80-,81-,82+,83+,84-,85-,86-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BWOCSLIXPIONPQ-YFSWHRNGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polysaccharides. Polysaccharides are compounds containing more than ten saccharide units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polysaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polysaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Retention TimesUnderivatized
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB030889 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 90658561 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
