Showing metabocard for Maltooctadecaose (HMDB0059954)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2013-03-20 21:33:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-14 15:44:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0059954 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Maltooctadecaose | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Maltooctadecaose belongs to the class of organic compounds known as polysaccharides. Polysaccharides are compounds containing more than ten saccharide units. Maltooctadecaose is an extremely weak basic (essentially neutral) compound (based on its pKa). Maltooctadecaose (G18) is a polysaccharide formed from 18 units of glucose joined with an alpha(1-4) bond, fromed from a condensation reaction. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0059954 (Maltooctadecaose)
Mrv0541 05071308482D
199216 0 0 1 0 999 V2000
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180178 1 0 0 0 0
181179 1 0 0 0 0
182180 1 0 0 0 0
183181 1 0 0 0 0
183182 1 0 0 0 0
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185184 1 0 0 0 0
181186 1 1 0 0 0
179187 1 6 0 0 0
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194188 1 6 0 0 0
190189 1 0 0 0 0
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193191 1 0 0 0 0
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194193 1 0 0 0 0
193195 1 1 0 0 0
196195 1 0 0 0 0
192197 1 1 0 0 0
190198 1 6 0 0 0
189199 1 6 0 0 0
M END
3D MOL for HMDB0059954 (Maltooctadecaose)HMDB0059954
RDKit 3D
Maltooctadecaose
381398 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for HMDB0059954 (Maltooctadecaose)
Mrv0541 05071308482D
199216 0 0 1 0 999 V2000
8.0103 -13.0459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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29.4447 0.1541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
29.4447 -0.6709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
28.7301 0.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7301 1.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1591 -1.9084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.5881 -1.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.5881 0.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.7316 1.8041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
33.7316 0.9791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
33.0170 2.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.0170 0.5666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
32.3026 1.8041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
32.3026 0.9791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
31.5881 2.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5881 3.0416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.0170 -0.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.4460 0.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.4460 2.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.5895 3.4541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
36.5895 2.6291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
35.8749 3.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.8749 2.2166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
35.1605 3.4541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
35.1605 2.6291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
34.4460 3.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4460 4.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.8749 1.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.3039 2.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.3039 3.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.4474 5.1041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
39.4474 4.2791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
38.7328 5.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.7328 3.8666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
38.0184 5.1041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
38.0184 4.2791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
37.3039 5.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3039 6.3416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.7328 3.0416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.1618 3.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.1618 5.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42.3053 6.7541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
42.3053 5.9291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
41.5907 7.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41.5907 5.5166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
40.8763 6.7541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
40.8763 5.9291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
40.1618 7.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1618 7.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41.5907 4.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43.0197 5.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43.0197 7.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45.1632 8.4041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
45.1632 7.5791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
44.4486 8.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44.4486 7.1666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
43.7342 8.4041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
43.7342 7.5791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
43.0197 8.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.0197 9.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44.4486 6.3416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45.8776 7.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45.8776 8.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48.0211 10.0541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
48.0211 9.2291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
47.3065 10.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47.3065 8.8166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
46.5921 10.0541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
46.5921 9.2291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
45.8776 10.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.8776 11.2916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47.3065 7.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48.7355 8.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48.7355 10.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50.8790 11.7041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
50.8790 10.8791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
50.1644 12.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50.1644 10.4666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
49.4500 11.7041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
49.4500 10.8791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
48.7355 12.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.7355 12.9416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50.1644 9.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51.5934 10.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51.5934 12.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53.7369 13.3541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
53.7369 12.5291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
53.0223 13.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53.0223 12.1166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
52.3079 13.3541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
52.3079 12.5291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
51.5934 13.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.5934 14.5916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53.0223 11.2916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54.4513 12.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54.4513 13.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56.5948 15.0041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
56.5948 14.1791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
55.8802 15.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55.8802 13.7666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
55.1658 15.0041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
55.1658 14.1791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
54.4513 15.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54.4513 16.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55.8802 12.9416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57.3092 13.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57.3092 15.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
6 5 1 0 0 0 0
5 7 1 1 0 0 0
8 7 1 0 0 0 0
6 9 1 6 0 0 0
4 10 1 1 0 0 0
2 11 1 6 0 0 0
1 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
17 19 1 1 0 0 0
20 19 1 0 0 0 0
18 12 1 6 0 0 0
16 21 1 1 0 0 0
14 22 1 6 0 0 0
13 23 1 6 0 0 0
25 24 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
29 28 1 0 0 0 0
28 30 1 1 0 0 0
31 30 1 0 0 0 0
29 23 1 6 0 0 0
27 32 1 1 0 0 0
25 33 1 6 0 0 0
24 34 1 6 0 0 0
36 35 1 0 0 0 0
37 35 1 0 0 0 0
38 36 1 0 0 0 0
39 37 1 0 0 0 0
40 38 1 0 0 0 0
40 39 1 0 0 0 0
39 41 1 1 0 0 0
42 41 1 0 0 0 0
40 34 1 6 0 0 0
38 43 1 1 0 0 0
36 44 1 6 0 0 0
35 45 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
50 52 1 1 0 0 0
53 52 1 0 0 0 0
51 45 1 6 0 0 0
49 54 1 1 0 0 0
47 55 1 6 0 0 0
46 56 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
61 63 1 1 0 0 0
64 63 1 0 0 0 0
62 56 1 6 0 0 0
60 65 1 1 0 0 0
58 66 1 6 0 0 0
57 67 1 6 0 0 0
73 67 1 6 0 0 0
69 68 1 0 0 0 0
70 68 1 0 0 0 0
71 69 1 0 0 0 0
72 70 1 0 0 0 0
73 71 1 0 0 0 0
73 72 1 0 0 0 0
72 74 1 1 0 0 0
75 74 1 0 0 0 0
71 76 1 1 0 0 0
69 77 1 6 0 0 0
68 78 1 6 0 0 0
80 79 1 0 0 0 0
81 79 1 0 0 0 0
82 80 1 0 0 0 0
83 81 1 0 0 0 0
84 82 1 0 0 0 0
84 83 1 0 0 0 0
83 85 1 1 0 0 0
86 85 1 0 0 0 0
84 78 1 6 0 0 0
82 87 1 1 0 0 0
80 88 1 6 0 0 0
79 89 1 6 0 0 0
91 90 1 0 0 0 0
92 90 1 0 0 0 0
93 91 1 0 0 0 0
94 92 1 0 0 0 0
95 93 1 0 0 0 0
95 94 1 0 0 0 0
94 96 1 1 0 0 0
97 96 1 0 0 0 0
95 89 1 6 0 0 0
93 98 1 1 0 0 0
91 99 1 6 0 0 0
90100 1 6 0 0 0
102101 1 0 0 0 0
103101 1 0 0 0 0
104102 1 0 0 0 0
105103 1 0 0 0 0
106104 1 0 0 0 0
106105 1 0 0 0 0
105107 1 1 0 0 0
108107 1 0 0 0 0
106100 1 6 0 0 0
104109 1 1 0 0 0
102110 1 6 0 0 0
101111 1 6 0 0 0
113112 1 0 0 0 0
114112 1 0 0 0 0
115113 1 0 0 0 0
116114 1 0 0 0 0
117115 1 0 0 0 0
117116 1 0 0 0 0
116118 1 1 0 0 0
119118 1 0 0 0 0
117111 1 6 0 0 0
115120 1 1 0 0 0
113121 1 6 0 0 0
112122 1 6 0 0 0
128122 1 6 0 0 0
124123 1 0 0 0 0
125123 1 0 0 0 0
126124 1 0 0 0 0
127125 1 0 0 0 0
128126 1 0 0 0 0
128127 1 0 0 0 0
127129 1 1 0 0 0
130129 1 0 0 0 0
126131 1 1 0 0 0
124132 1 6 0 0 0
123133 1 6 0 0 0
139133 1 6 0 0 0
135134 1 0 0 0 0
136134 1 0 0 0 0
137135 1 0 0 0 0
138136 1 0 0 0 0
139137 1 0 0 0 0
139138 1 0 0 0 0
138140 1 1 0 0 0
141140 1 0 0 0 0
137142 1 1 0 0 0
135143 1 6 0 0 0
134144 1 6 0 0 0
150144 1 6 0 0 0
146145 1 0 0 0 0
147145 1 0 0 0 0
148146 1 0 0 0 0
149147 1 0 0 0 0
150148 1 0 0 0 0
150149 1 0 0 0 0
149151 1 1 0 0 0
152151 1 0 0 0 0
148153 1 1 0 0 0
146154 1 6 0 0 0
145155 1 6 0 0 0
161155 1 6 0 0 0
157156 1 0 0 0 0
158156 1 0 0 0 0
159157 1 0 0 0 0
160158 1 0 0 0 0
161159 1 0 0 0 0
161160 1 0 0 0 0
160162 1 1 0 0 0
163162 1 0 0 0 0
159164 1 1 0 0 0
157165 1 6 0 0 0
156166 1 6 0 0 0
172166 1 6 0 0 0
168167 1 0 0 0 0
169167 1 0 0 0 0
170168 1 0 0 0 0
171169 1 0 0 0 0
172170 1 0 0 0 0
172171 1 0 0 0 0
171173 1 1 0 0 0
174173 1 0 0 0 0
170175 1 1 0 0 0
168176 1 6 0 0 0
167177 1 6 0 0 0
183177 1 6 0 0 0
179178 1 0 0 0 0
180178 1 0 0 0 0
181179 1 0 0 0 0
182180 1 0 0 0 0
183181 1 0 0 0 0
183182 1 0 0 0 0
182184 1 1 0 0 0
185184 1 0 0 0 0
181186 1 1 0 0 0
179187 1 6 0 0 0
178188 1 6 0 0 0
194188 1 6 0 0 0
190189 1 0 0 0 0
191189 1 0 0 0 0
192190 1 0 0 0 0
193191 1 0 0 0 0
194192 1 0 0 0 0
194193 1 0 0 0 0
193195 1 1 0 0 0
196195 1 0 0 0 0
192197 1 1 0 0 0
190198 1 6 0 0 0
189199 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0059954
> <DATABASE_NAME>
hmdb
> <SMILES>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@H]%12[C@H](O)[C@@H](O)[C@@H](O[C@H]%13[C@H](O)[C@@H](O)[C@@H](O[C@H]%14[C@H](O)[C@@H](O)[C@@H](O[C@H]%15[C@H](O)[C@@H](O)[C@@H](O[C@H]%16[C@H](O)[C@@H](O)[C@@H](O[C@H]%17[C@H](O)[C@@H](O)[C@@H](O[C@H]%18[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]%18CO)O[C@@H]%17CO)O[C@@H]%16CO)O[C@@H]%15CO)O[C@@H]%14CO)O[C@@H]%13CO)O[C@@H]%12CO)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C108H182O91/c109-1-19-37(127)38(128)57(147)92(166-19)184-75-21(3-111)168-94(59(149)40(75)130)186-77-23(5-113)170-96(61(151)42(77)132)188-79-25(7-115)172-98(63(153)44(79)134)190-81-27(9-117)174-100(65(155)46(81)136)192-83-29(11-119)176-102(67(157)48(83)138)194-85-31(13-121)178-104(69(159)50(85)140)196-87-33(15-123)180-106(71(161)52(87)142)198-89-35(17-125)182-108(73(163)54(89)144)199-90-36(18-126)181-107(72(162)55(90)145)197-88-34(16-124)179-105(70(160)53(88)143)195-86-32(14-122)177-103(68(158)51(86)141)193-84-30(12-120)175-101(66(156)49(84)139)191-82-28(10-118)173-99(64(154)47(82)137)189-80-26(8-116)171-97(62(152)45(80)135)187-78-24(6-114)169-95(60(150)43(78)133)185-76-22(4-112)167-93(58(148)41(76)131)183-74-20(2-110)165-91(164)56(146)39(74)129/h19-164H,1-18H2/t19-,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-,87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-/m1/s1
> <INCHI_KEY>
UOOMUFGDMPBZRO-RHZYHOQGSA-N
> <FORMULA>
C108H182O91
> <MOLECULAR_WEIGHT>
2936.5461
> <EXACT_MASS>
2934.961386426
> <JCHEM_ACCEPTOR_COUNT>
91
> <JCHEM_AVERAGE_POLARIZABILITY>
275.70106561941094
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
56
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.18
> <JCHEM_LOGP>
-33.036745194333335
> <ALOGPS_LOGS>
-0.68
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
18
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.640739963510102
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.131159730645475
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9479880658820568
> <JCHEM_POLAR_SURFACE_AREA>
1455.9300000000012
> <JCHEM_REFRACTIVITY>
586.9495000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
52
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.10e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0059954 (Maltooctadecaose)HMDB0059954
RDKit 3D
Maltooctadecaose
381398 0 0 0 0 0 0 0 0999 V2000
-5.6679 7.4584 2.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0059954 (Maltooctadecaose)HEADER PROTEIN 07-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 07-MAY-13 0 HETATM 1 C UNK 0 14.953 -24.352 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 14.953 -25.892 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 13.619 -23.582 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 13.619 -26.662 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 12.285 -24.352 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.285 -25.892 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 10.951 -23.582 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 10.951 -22.042 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 10.951 -26.662 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 13.619 -28.202 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 16.286 -26.663 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 16.286 -23.582 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 20.287 -21.272 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 20.287 -22.812 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 18.953 -20.502 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 18.953 -23.582 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 17.620 -21.272 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 17.620 -22.812 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 16.286 -20.502 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 16.286 -18.962 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 18.953 -25.122 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 21.621 -23.582 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 21.621 -20.502 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 25.622 -18.192 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 25.622 -19.732 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 24.288 -17.422 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 24.288 -20.502 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 22.955 -18.192 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 22.955 -19.732 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 21.621 -17.422 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 21.621 -15.882 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 24.288 -22.042 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 26.956 -20.502 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 26.956 -17.422 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 30.957 -15.112 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 30.957 -16.652 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 29.623 -14.342 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 29.623 -17.422 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 28.290 -15.112 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 28.290 -16.652 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 26.956 -14.342 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 26.956 -12.802 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 29.623 -18.962 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 32.291 -17.422 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 32.291 -14.342 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 36.292 -12.032 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 36.292 -13.572 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 34.958 -11.262 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 34.958 -14.342 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 33.624 -12.032 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 33.624 -13.572 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 32.291 -11.262 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 32.291 -9.722 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 34.958 -15.882 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 37.625 -14.342 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 37.625 -11.262 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 41.626 -8.952 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 41.626 -10.492 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 40.293 -8.182 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 40.293 -11.262 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 38.959 -8.952 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 38.959 -10.492 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 37.625 -8.182 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 37.625 -6.642 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 40.293 -12.802 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 42.960 -11.262 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 42.960 -8.182 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 46.961 -5.872 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 46.961 -7.412 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 45.627 -5.102 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 45.627 -8.182 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 44.294 -5.872 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 44.294 -7.412 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 42.960 -5.102 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 42.960 -3.562 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 45.627 -9.722 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 48.295 -8.183 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 48.295 -5.102 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 52.296 -2.792 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 52.296 -4.332 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 50.962 -2.022 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 50.962 -5.102 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 49.629 -2.792 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 49.629 -4.332 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 48.295 -2.022 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 48.295 -0.482 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 50.962 -6.642 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 53.630 -5.102 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 53.630 -2.022 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 57.631 0.288 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 57.631 -1.252 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 56.297 1.058 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 56.297 -2.022 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 54.963 0.288 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 54.963 -1.252 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 53.630 1.058 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 53.630 2.598 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 56.297 -3.562 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 58.964 -2.022 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 58.964 1.058 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 62.966 3.368 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 62.966 1.828 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 61.632 4.138 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 61.632 1.058 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 60.298 3.368 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 60.298 1.828 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 58.964 4.138 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 58.964 5.678 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 61.632 -0.482 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 64.299 1.058 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 64.299 4.138 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 68.300 6.448 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 68.300 4.908 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 66.966 7.218 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 66.966 4.138 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 65.633 6.448 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 65.633 4.908 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 64.299 7.218 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 64.299 8.758 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 66.966 2.598 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 69.634 4.138 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 69.634 7.218 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 73.635 9.528 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 73.635 7.988 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 72.301 10.298 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 72.301 7.218 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 70.968 9.528 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 70.968 7.988 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 69.634 10.298 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 69.634 11.838 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 72.301 5.678 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 74.969 7.218 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 74.969 10.298 0.000 0.00 0.00 O+0 HETATM 134 C UNK 0 78.970 12.608 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 78.970 11.068 0.000 0.00 0.00 C+0 HETATM 136 O UNK 0 77.636 13.378 0.000 0.00 0.00 O+0 HETATM 137 C UNK 0 77.636 10.298 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 76.302 12.608 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 76.302 11.068 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 74.969 13.378 0.000 0.00 0.00 C+0 HETATM 141 O UNK 0 74.969 14.918 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 77.636 8.758 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 80.303 10.298 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 80.303 13.378 0.000 0.00 0.00 O+0 HETATM 145 C UNK 0 84.305 15.688 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 84.305 14.148 0.000 0.00 0.00 C+0 HETATM 147 O UNK 0 82.971 16.458 0.000 0.00 0.00 O+0 HETATM 148 C UNK 0 82.971 13.378 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 81.637 15.688 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 81.637 14.148 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 80.303 16.458 0.000 0.00 0.00 C+0 HETATM 152 O UNK 0 80.303 17.998 0.000 0.00 0.00 O+0 HETATM 153 O UNK 0 82.971 11.838 0.000 0.00 0.00 O+0 HETATM 154 O UNK 0 85.638 13.378 0.000 0.00 0.00 O+0 HETATM 155 O UNK 0 85.638 16.458 0.000 0.00 0.00 O+0 HETATM 156 C UNK 0 89.639 18.768 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 89.639 17.228 0.000 0.00 0.00 C+0 HETATM 158 O UNK 0 88.305 19.538 0.000 0.00 0.00 O+0 HETATM 159 C UNK 0 88.305 16.458 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 86.972 18.768 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 86.972 17.228 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 85.638 19.538 0.000 0.00 0.00 C+0 HETATM 163 O UNK 0 85.638 21.078 0.000 0.00 0.00 O+0 HETATM 164 O UNK 0 88.305 14.918 0.000 0.00 0.00 O+0 HETATM 165 O UNK 0 90.973 16.458 0.000 0.00 0.00 O+0 HETATM 166 O UNK 0 90.973 19.538 0.000 0.00 0.00 O+0 HETATM 167 C UNK 0 94.974 21.848 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 94.974 20.308 0.000 0.00 0.00 C+0 HETATM 169 O UNK 0 93.640 22.618 0.000 0.00 0.00 O+0 HETATM 170 C UNK 0 93.640 19.538 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 92.307 21.848 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 92.307 20.308 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 90.973 22.618 0.000 0.00 0.00 C+0 HETATM 174 O UNK 0 90.973 24.158 0.000 0.00 0.00 O+0 HETATM 175 O UNK 0 93.640 17.998 0.000 0.00 0.00 O+0 HETATM 176 O UNK 0 96.308 19.538 0.000 0.00 0.00 O+0 HETATM 177 O UNK 0 96.308 22.618 0.000 0.00 0.00 O+0 HETATM 178 C UNK 0 100.309 24.928 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 100.309 23.388 0.000 0.00 0.00 C+0 HETATM 180 O UNK 0 98.975 25.698 0.000 0.00 0.00 O+0 HETATM 181 C UNK 0 98.975 22.618 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 97.641 24.928 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 97.641 23.388 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 96.308 25.698 0.000 0.00 0.00 C+0 HETATM 185 O UNK 0 96.308 27.238 0.000 0.00 0.00 O+0 HETATM 186 O UNK 0 98.975 21.078 0.000 0.00 0.00 O+0 HETATM 187 O UNK 0 101.642 22.618 0.000 0.00 0.00 O+0 HETATM 188 O UNK 0 101.642 25.698 0.000 0.00 0.00 O+0 HETATM 189 C UNK 0 105.644 28.008 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 105.644 26.468 0.000 0.00 0.00 C+0 HETATM 191 O UNK 0 104.310 28.778 0.000 0.00 0.00 O+0 HETATM 192 C UNK 0 104.310 25.698 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 102.976 28.008 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 102.976 26.468 0.000 0.00 0.00 C+0 HETATM 195 C UNK 0 101.642 28.778 0.000 0.00 0.00 C+0 HETATM 196 O UNK 0 101.642 30.318 0.000 0.00 0.00 O+0 HETATM 197 O UNK 0 104.310 24.158 0.000 0.00 0.00 O+0 HETATM 198 O UNK 0 106.977 25.698 0.000 0.00 0.00 O+0 HETATM 199 O UNK 0 106.977 28.778 0.000 0.00 0.00 O+0 CONECT 1 2 3 12 CONECT 2 1 4 11 CONECT 3 1 5 CONECT 4 2 6 10 CONECT 5 3 6 7 CONECT 6 4 5 9 CONECT 7 5 8 CONECT 8 7 CONECT 9 6 CONECT 10 4 CONECT 11 2 CONECT 12 1 18 CONECT 13 14 15 23 CONECT 14 13 16 22 CONECT 15 13 17 CONECT 16 14 18 21 CONECT 17 15 18 19 CONECT 18 16 17 12 CONECT 19 17 20 CONECT 20 19 CONECT 21 16 CONECT 22 14 CONECT 23 13 29 CONECT 24 25 26 34 CONECT 25 24 27 33 CONECT 26 24 28 CONECT 27 25 29 32 CONECT 28 26 29 30 CONECT 29 27 28 23 CONECT 30 28 31 CONECT 31 30 CONECT 32 27 CONECT 33 25 CONECT 34 24 40 CONECT 35 36 37 45 CONECT 36 35 38 44 CONECT 37 35 39 CONECT 38 36 40 43 CONECT 39 37 40 41 CONECT 40 38 39 34 CONECT 41 39 42 CONECT 42 41 CONECT 43 38 CONECT 44 36 CONECT 45 35 51 CONECT 46 47 48 56 CONECT 47 46 49 55 CONECT 48 46 50 CONECT 49 47 51 54 CONECT 50 48 51 52 CONECT 51 49 50 45 CONECT 52 50 53 CONECT 53 52 CONECT 54 49 CONECT 55 47 CONECT 56 46 62 CONECT 57 58 59 67 CONECT 58 57 60 66 CONECT 59 57 61 CONECT 60 58 62 65 CONECT 61 59 62 63 CONECT 62 60 61 56 CONECT 63 61 64 CONECT 64 63 CONECT 65 60 CONECT 66 58 CONECT 67 57 73 CONECT 68 69 70 78 CONECT 69 68 71 77 CONECT 70 68 72 CONECT 71 69 73 76 CONECT 72 70 73 74 CONECT 73 67 71 72 CONECT 74 72 75 CONECT 75 74 CONECT 76 71 CONECT 77 69 CONECT 78 68 84 CONECT 79 80 81 89 CONECT 80 79 82 88 CONECT 81 79 83 CONECT 82 80 84 87 CONECT 83 81 84 85 CONECT 84 82 83 78 CONECT 85 83 86 CONECT 86 85 CONECT 87 82 CONECT 88 80 CONECT 89 79 95 CONECT 90 91 92 100 CONECT 91 90 93 99 CONECT 92 90 94 CONECT 93 91 95 98 CONECT 94 92 95 96 CONECT 95 93 94 89 CONECT 96 94 97 CONECT 97 96 CONECT 98 93 CONECT 99 91 CONECT 100 90 106 CONECT 101 102 103 111 CONECT 102 101 104 110 CONECT 103 101 105 CONECT 104 102 106 109 CONECT 105 103 106 107 CONECT 106 104 105 100 CONECT 107 105 108 CONECT 108 107 CONECT 109 104 CONECT 110 102 CONECT 111 101 117 CONECT 112 113 114 122 CONECT 113 112 115 121 CONECT 114 112 116 CONECT 115 113 117 120 CONECT 116 114 117 118 CONECT 117 115 116 111 CONECT 118 116 119 CONECT 119 118 CONECT 120 115 CONECT 121 113 CONECT 122 112 128 CONECT 123 124 125 133 CONECT 124 123 126 132 CONECT 125 123 127 CONECT 126 124 128 131 CONECT 127 125 128 129 CONECT 128 122 126 127 CONECT 129 127 130 CONECT 130 129 CONECT 131 126 CONECT 132 124 CONECT 133 123 139 CONECT 134 135 136 144 CONECT 135 134 137 143 CONECT 136 134 138 CONECT 137 135 139 142 CONECT 138 136 139 140 CONECT 139 133 137 138 CONECT 140 138 141 CONECT 141 140 CONECT 142 137 CONECT 143 135 CONECT 144 134 150 CONECT 145 146 147 155 CONECT 146 145 148 154 CONECT 147 145 149 CONECT 148 146 150 153 CONECT 149 147 150 151 CONECT 150 144 148 149 CONECT 151 149 152 CONECT 152 151 CONECT 153 148 CONECT 154 146 CONECT 155 145 161 CONECT 156 157 158 166 CONECT 157 156 159 165 CONECT 158 156 160 CONECT 159 157 161 164 CONECT 160 158 161 162 CONECT 161 155 159 160 CONECT 162 160 163 CONECT 163 162 CONECT 164 159 CONECT 165 157 CONECT 166 156 172 CONECT 167 168 169 177 CONECT 168 167 170 176 CONECT 169 167 171 CONECT 170 168 172 175 CONECT 171 169 172 173 CONECT 172 166 170 171 CONECT 173 171 174 CONECT 174 173 CONECT 175 170 CONECT 176 168 CONECT 177 167 183 CONECT 178 179 180 188 CONECT 179 178 181 187 CONECT 180 178 182 CONECT 181 179 183 186 CONECT 182 180 183 184 CONECT 183 177 181 182 CONECT 184 182 185 CONECT 185 184 CONECT 186 181 CONECT 187 179 CONECT 188 178 194 CONECT 189 190 191 199 CONECT 190 189 192 198 CONECT 191 189 193 CONECT 192 190 194 197 CONECT 193 191 194 195 CONECT 194 188 192 193 CONECT 195 193 196 CONECT 196 195 CONECT 197 192 CONECT 198 190 CONECT 199 189 MASTER 0 0 0 0 0 0 0 0 199 0 432 0 END 3D PDB for HMDB0059954 (Maltooctadecaose)COMPND HMDB0059954 HETATM 1 O1 UNL 1 -5.668 7.458 2.243 1.00 0.00 O HETATM 2 C1 UNL 1 -4.859 6.718 1.380 1.00 0.00 C HETATM 3 C2 UNL 1 -5.647 5.490 0.890 1.00 0.00 C HETATM 4 O2 UNL 1 -5.967 4.760 2.002 1.00 0.00 O HETATM 5 C3 UNL 1 -6.832 3.684 1.709 1.00 0.00 C HETATM 6 O3 UNL 1 -6.149 2.875 0.832 1.00 0.00 O HETATM 7 C4 UNL 1 -5.734 1.662 1.374 1.00 0.00 C HETATM 8 C5 UNL 1 -4.301 1.356 1.103 1.00 0.00 C HETATM 9 C6 UNL 1 -3.424 1.307 2.338 1.00 0.00 C HETATM 10 O4 UNL 1 -3.598 0.182 3.107 1.00 0.00 O HETATM 11 O5 UNL 1 -4.075 0.288 0.262 1.00 0.00 O HETATM 12 C7 UNL 1 -4.595 -0.918 0.648 1.00 0.00 C HETATM 13 O6 UNL 1 -4.640 -1.783 -0.438 1.00 0.00 O HETATM 14 C8 UNL 1 -3.988 -2.976 -0.271 1.00 0.00 C HETATM 15 C9 UNL 1 -2.861 -3.249 -1.221 1.00 0.00 C HETATM 16 C10 UNL 1 -1.743 -2.261 -1.088 1.00 0.00 C HETATM 17 O7 UNL 1 -2.163 -1.029 -1.559 1.00 0.00 O HETATM 18 O8 UNL 1 -2.390 -4.544 -0.810 1.00 0.00 O HETATM 19 C11 UNL 1 -3.176 -5.405 -1.634 1.00 0.00 C HETATM 20 O9 UNL 1 -2.839 -5.036 -2.927 1.00 0.00 O HETATM 21 C12 UNL 1 -2.139 -5.996 -3.640 1.00 0.00 C HETATM 22 C13 UNL 1 -0.723 -5.542 -3.924 1.00 0.00 C HETATM 23 C14 UNL 1 0.214 -6.683 -3.707 1.00 0.00 C HETATM 24 O10 UNL 1 1.543 -6.272 -3.568 1.00 0.00 O HETATM 25 O11 UNL 1 -0.536 -4.755 -4.991 1.00 0.00 O HETATM 26 C15 UNL 1 -1.397 -4.909 -6.041 1.00 0.00 C HETATM 27 O12 UNL 1 -2.281 -3.835 -6.173 1.00 0.00 O HETATM 28 C16 UNL 1 -1.940 -2.925 -7.138 1.00 0.00 C HETATM 29 C17 UNL 1 -1.961 -1.526 -6.490 1.00 0.00 C HETATM 30 C18 UNL 1 -1.216 -1.485 -5.191 1.00 0.00 C HETATM 31 O13 UNL 1 0.131 -1.768 -5.436 1.00 0.00 O HETATM 32 O14 UNL 1 -1.454 -0.603 -7.349 1.00 0.00 O HETATM 33 C19 UNL 1 -2.333 -0.361 -8.442 1.00 0.00 C HETATM 34 O15 UNL 1 -3.408 0.296 -7.897 1.00 0.00 O HETATM 35 C20 UNL 1 -3.434 1.646 -7.960 1.00 0.00 C HETATM 36 C21 UNL 1 -3.585 2.283 -6.586 1.00 0.00 C HETATM 37 C22 UNL 1 -2.231 2.662 -6.043 1.00 0.00 C HETATM 38 O16 UNL 1 -2.331 3.185 -4.753 1.00 0.00 O HETATM 39 O17 UNL 1 -4.488 3.355 -6.634 1.00 0.00 O HETATM 40 C23 UNL 1 -3.985 4.330 -7.545 1.00 0.00 C HETATM 41 O18 UNL 1 -4.676 5.502 -7.430 1.00 0.00 O HETATM 42 C24 UNL 1 -4.019 6.447 -6.678 1.00 0.00 C HETATM 43 C25 UNL 1 -4.922 6.949 -5.582 1.00 0.00 C HETATM 44 C26 UNL 1 -5.810 5.904 -5.051 1.00 0.00 C HETATM 45 O19 UNL 1 -6.617 5.352 -6.055 1.00 0.00 O HETATM 46 O20 UNL 1 -4.185 7.544 -4.576 1.00 0.00 O HETATM 47 C27 UNL 1 -2.974 8.046 -5.070 1.00 0.00 C HETATM 48 O21 UNL 1 -2.324 8.743 -4.035 1.00 0.00 O HETATM 49 C28 UNL 1 -1.133 8.155 -3.697 1.00 0.00 C HETATM 50 C29 UNL 1 -1.229 7.398 -2.367 1.00 0.00 C HETATM 51 C30 UNL 1 -2.582 6.842 -2.088 1.00 0.00 C HETATM 52 O22 UNL 1 -2.502 6.161 -0.847 1.00 0.00 O HETATM 53 O23 UNL 1 -0.279 6.387 -2.429 1.00 0.00 O HETATM 54 C31 UNL 1 0.842 6.703 -3.181 1.00 0.00 C HETATM 55 O24 UNL 1 1.901 5.866 -2.876 1.00 0.00 O HETATM 56 C32 UNL 1 2.352 5.113 -3.933 1.00 0.00 C HETATM 57 C33 UNL 1 1.815 3.703 -3.988 1.00 0.00 C HETATM 58 C34 UNL 1 1.590 3.388 -5.483 1.00 0.00 C HETATM 59 O25 UNL 1 0.717 4.373 -6.015 1.00 0.00 O HETATM 60 O26 UNL 1 2.664 2.806 -3.374 1.00 0.00 O HETATM 61 C35 UNL 1 3.849 2.646 -4.092 1.00 0.00 C HETATM 62 O27 UNL 1 4.759 1.783 -3.503 1.00 0.00 O HETATM 63 C36 UNL 1 4.848 0.577 -4.135 1.00 0.00 C HETATM 64 C37 UNL 1 4.730 -0.541 -3.150 1.00 0.00 C HETATM 65 C38 UNL 1 3.365 -1.188 -3.144 1.00 0.00 C HETATM 66 O28 UNL 1 2.338 -0.287 -3.106 1.00 0.00 O HETATM 67 O29 UNL 1 5.751 -1.446 -3.185 1.00 0.00 O HETATM 68 C39 UNL 1 6.188 -1.899 -4.398 1.00 0.00 C HETATM 69 O30 UNL 1 7.401 -2.550 -4.204 1.00 0.00 O HETATM 70 C40 UNL 1 7.389 -3.906 -4.390 1.00 0.00 C HETATM 71 C41 UNL 1 7.991 -4.577 -3.146 1.00 0.00 C HETATM 72 C42 UNL 1 7.002 -5.549 -2.574 1.00 0.00 C HETATM 73 O31 UNL 1 5.834 -4.909 -2.194 1.00 0.00 O HETATM 74 O32 UNL 1 9.177 -5.229 -3.521 1.00 0.00 O HETATM 75 C43 UNL 1 10.093 -4.198 -3.825 1.00 0.00 C HETATM 76 O33 UNL 1 10.047 -3.204 -2.883 1.00 0.00 O HETATM 77 C44 UNL 1 11.277 -2.957 -2.321 1.00 0.00 C HETATM 78 C45 UNL 1 11.347 -3.505 -0.879 1.00 0.00 C HETATM 79 C46 UNL 1 12.417 -4.590 -0.885 1.00 0.00 C HETATM 80 O34 UNL 1 12.605 -5.115 0.369 1.00 0.00 O HETATM 81 O35 UNL 1 11.794 -2.534 -0.017 1.00 0.00 O HETATM 82 C47 UNL 1 10.898 -1.441 0.023 1.00 0.00 C HETATM 83 O36 UNL 1 9.655 -1.953 0.343 1.00 0.00 O HETATM 84 C48 UNL 1 9.240 -1.664 1.618 1.00 0.00 C HETATM 85 C49 UNL 1 8.834 -2.950 2.291 1.00 0.00 C HETATM 86 C50 UNL 1 10.074 -3.634 2.817 1.00 0.00 C HETATM 87 O37 UNL 1 9.683 -4.794 3.485 1.00 0.00 O HETATM 88 O38 UNL 1 7.967 -2.655 3.328 1.00 0.00 O HETATM 89 C51 UNL 1 8.372 -1.448 3.945 1.00 0.00 C HETATM 90 O39 UNL 1 7.749 -1.431 5.168 1.00 0.00 O HETATM 91 C52 UNL 1 8.648 -1.552 6.233 1.00 0.00 C HETATM 92 C53 UNL 1 8.427 -2.880 6.867 1.00 0.00 C HETATM 93 C54 UNL 1 9.753 -3.604 7.191 1.00 0.00 C HETATM 94 O40 UNL 1 10.637 -3.539 6.138 1.00 0.00 O HETATM 95 O41 UNL 1 7.555 -2.952 7.902 1.00 0.00 O HETATM 96 C55 UNL 1 7.227 -1.731 8.518 1.00 0.00 C HETATM 97 O42 UNL 1 6.105 -1.172 7.964 1.00 0.00 O HETATM 98 C56 UNL 1 4.960 -1.279 8.780 1.00 0.00 C HETATM 99 C57 UNL 1 3.950 -2.130 8.006 1.00 0.00 C HETATM 100 C58 UNL 1 3.598 -3.339 8.838 1.00 0.00 C HETATM 101 O43 UNL 1 2.754 -4.203 8.137 1.00 0.00 O HETATM 102 O44 UNL 1 2.877 -1.376 7.620 1.00 0.00 O HETATM 103 C59 UNL 1 2.156 -0.862 8.671 1.00 0.00 C HETATM 104 O45 UNL 1 0.999 -0.223 8.165 1.00 0.00 O HETATM 105 C60 UNL 1 -0.165 -0.812 8.623 1.00 0.00 C HETATM 106 C61 UNL 1 -0.992 -1.380 7.487 1.00 0.00 C HETATM 107 C62 UNL 1 -1.166 -2.858 7.667 1.00 0.00 C HETATM 108 O46 UNL 1 -1.823 -3.423 6.567 1.00 0.00 O HETATM 109 O47 UNL 1 -2.185 -0.682 7.337 1.00 0.00 O HETATM 110 C63 UNL 1 -3.044 -0.829 8.398 1.00 0.00 C HETATM 111 O48 UNL 1 -4.222 -0.121 8.127 1.00 0.00 O HETATM 112 C64 UNL 1 -5.332 -0.949 8.039 1.00 0.00 C HETATM 113 C65 UNL 1 -5.843 -0.973 6.609 1.00 0.00 C HETATM 114 C66 UNL 1 -5.751 -2.377 6.025 1.00 0.00 C HETATM 115 O49 UNL 1 -6.057 -2.411 4.673 1.00 0.00 O HETATM 116 O50 UNL 1 -7.097 -0.442 6.472 1.00 0.00 O HETATM 117 C67 UNL 1 -8.089 -1.159 7.152 1.00 0.00 C HETATM 118 O51 UNL 1 -9.233 -0.388 7.153 1.00 0.00 O HETATM 119 C68 UNL 1 -10.311 -0.979 6.522 1.00 0.00 C HETATM 120 C69 UNL 1 -10.846 -0.152 5.393 1.00 0.00 C HETATM 121 C70 UNL 1 -9.654 0.356 4.569 1.00 0.00 C HETATM 122 O52 UNL 1 -8.959 -0.718 4.017 1.00 0.00 O HETATM 123 O53 UNL 1 -11.663 -0.855 4.534 1.00 0.00 O HETATM 124 C71 UNL 1 -12.287 -1.936 5.129 1.00 0.00 C HETATM 125 O54 UNL 1 -13.515 -2.093 4.444 1.00 0.00 O HETATM 126 C72 UNL 1 -12.637 -1.723 6.575 1.00 0.00 C HETATM 127 O55 UNL 1 -13.637 -0.732 6.600 1.00 0.00 O HETATM 128 C73 UNL 1 -11.458 -1.331 7.440 1.00 0.00 C HETATM 129 O56 UNL 1 -11.168 -2.460 8.212 1.00 0.00 O HETATM 130 C74 UNL 1 -7.674 -1.402 8.580 1.00 0.00 C HETATM 131 O57 UNL 1 -8.707 -1.004 9.447 1.00 0.00 O HETATM 132 C75 UNL 1 -6.435 -0.621 8.983 1.00 0.00 C HETATM 133 O58 UNL 1 -6.092 -1.074 10.271 1.00 0.00 O HETATM 134 C76 UNL 1 -2.401 -0.358 9.662 1.00 0.00 C HETATM 135 O59 UNL 1 -3.160 0.664 10.234 1.00 0.00 O HETATM 136 C77 UNL 1 -0.994 0.142 9.459 1.00 0.00 C HETATM 137 O60 UNL 1 -0.370 0.405 10.683 1.00 0.00 O HETATM 138 C78 UNL 1 2.968 0.089 9.500 1.00 0.00 C HETATM 139 O61 UNL 1 2.467 1.374 9.286 1.00 0.00 O HETATM 140 C79 UNL 1 4.421 0.096 9.042 1.00 0.00 C HETATM 141 O62 UNL 1 5.127 0.737 10.067 1.00 0.00 O HETATM 142 C80 UNL 1 8.364 -0.789 8.561 1.00 0.00 C HETATM 143 O63 UNL 1 8.020 0.361 9.252 1.00 0.00 O HETATM 144 C81 UNL 1 8.689 -0.372 7.133 1.00 0.00 C HETATM 145 O64 UNL 1 9.902 0.317 7.080 1.00 0.00 O HETATM 146 C82 UNL 1 7.942 -0.275 3.121 1.00 0.00 C HETATM 147 O65 UNL 1 6.628 0.058 3.437 1.00 0.00 O HETATM 148 C83 UNL 1 8.044 -0.718 1.643 1.00 0.00 C HETATM 149 O66 UNL 1 8.282 0.443 0.913 1.00 0.00 O HETATM 150 C84 UNL 1 10.894 -0.726 -1.306 1.00 0.00 C HETATM 151 O67 UNL 1 9.569 -0.609 -1.716 1.00 0.00 O HETATM 152 C85 UNL 1 11.709 -1.541 -2.293 1.00 0.00 C HETATM 153 O68 UNL 1 13.032 -1.482 -1.838 1.00 0.00 O HETATM 154 C86 UNL 1 9.730 -3.757 -5.232 1.00 0.00 C HETATM 155 O69 UNL 1 9.920 -2.416 -5.464 1.00 0.00 O HETATM 156 C87 UNL 1 8.314 -4.187 -5.572 1.00 0.00 C HETATM 157 O70 UNL 1 8.251 -5.535 -5.916 1.00 0.00 O HETATM 158 C88 UNL 1 6.194 -0.906 -5.500 1.00 0.00 C HETATM 159 O71 UNL 1 7.318 -1.004 -6.277 1.00 0.00 O HETATM 160 C89 UNL 1 6.168 0.498 -4.906 1.00 0.00 C HETATM 161 O72 UNL 1 6.275 1.488 -5.875 1.00 0.00 O HETATM 162 C90 UNL 1 4.519 3.913 -4.474 1.00 0.00 C HETATM 163 O73 UNL 1 5.803 3.994 -3.878 1.00 0.00 O HETATM 164 C91 UNL 1 3.804 5.180 -4.067 1.00 0.00 C HETATM 165 O74 UNL 1 4.203 6.151 -5.026 1.00 0.00 O HETATM 166 C92 UNL 1 1.182 8.119 -2.968 1.00 0.00 C HETATM 167 O75 UNL 1 1.306 8.406 -1.617 1.00 0.00 O HETATM 168 C93 UNL 1 0.068 9.015 -3.540 1.00 0.00 C HETATM 169 O76 UNL 1 0.461 9.668 -4.689 1.00 0.00 O HETATM 170 C94 UNL 1 -3.205 8.757 -6.336 1.00 0.00 C HETATM 171 O77 UNL 1 -4.268 9.663 -6.290 1.00 0.00 O HETATM 172 C95 UNL 1 -3.502 7.673 -7.426 1.00 0.00 C HETATM 173 O78 UNL 1 -2.299 7.307 -8.021 1.00 0.00 O HETATM 174 C96 UNL 1 -3.950 3.797 -8.923 1.00 0.00 C HETATM 175 O79 UNL 1 -4.677 4.443 -9.879 1.00 0.00 O HETATM 176 C97 UNL 1 -4.464 2.316 -8.838 1.00 0.00 C HETATM 177 O80 UNL 1 -4.475 1.868 -10.143 1.00 0.00 O HETATM 178 C98 UNL 1 -2.742 -1.584 -9.120 1.00 0.00 C HETATM 179 O81 UNL 1 -3.895 -1.347 -9.897 1.00 0.00 O HETATM 180 C99 UNL 1 -2.960 -2.810 -8.249 1.00 0.00 C HETATM 181 O82 UNL 1 -3.012 -3.963 -9.040 1.00 0.00 O HETATM 182 CA0 UNL 1 -2.080 -6.236 -6.085 1.00 0.00 C HETATM 183 O83 UNL 1 -3.010 -6.345 -7.137 1.00 0.00 O HETATM 184 CA1 UNL 1 -2.921 -6.417 -4.822 1.00 0.00 C HETATM 185 O84 UNL 1 -3.511 -7.663 -4.737 1.00 0.00 O HETATM 186 CA2 UNL 1 -4.622 -5.200 -1.350 1.00 0.00 C HETATM 187 O85 UNL 1 -5.343 -4.923 -2.541 1.00 0.00 O HETATM 188 CA3 UNL 1 -4.940 -4.160 -0.302 1.00 0.00 C HETATM 189 O86 UNL 1 -4.993 -4.794 0.933 1.00 0.00 O HETATM 190 CA4 UNL 1 -6.010 -0.766 1.187 1.00 0.00 C HETATM 191 O87 UNL 1 -6.889 -1.739 0.759 1.00 0.00 O HETATM 192 CA5 UNL 1 -6.602 0.572 0.725 1.00 0.00 C HETATM 193 O88 UNL 1 -7.867 0.680 1.252 1.00 0.00 O HETATM 194 CA6 UNL 1 -8.104 4.276 1.199 1.00 0.00 C HETATM 195 O89 UNL 1 -9.174 3.414 1.122 1.00 0.00 O HETATM 196 CA7 UNL 1 -7.845 4.961 -0.140 1.00 0.00 C HETATM 197 O90 UNL 1 -9.025 5.604 -0.547 1.00 0.00 O HETATM 198 CA8 UNL 1 -6.830 6.039 0.127 1.00 0.00 C HETATM 199 O91 UNL 1 -6.329 6.568 -1.078 1.00 0.00 O HETATM 200 H1 UNL 1 -5.382 8.410 2.156 1.00 0.00 H HETATM 201 H2 UNL 1 -4.573 7.287 0.502 1.00 0.00 H HETATM 202 H3 UNL 1 -3.960 6.352 1.902 1.00 0.00 H HETATM 203 H4 UNL 1 -4.997 4.976 0.160 1.00 0.00 H HETATM 204 H5 UNL 1 -7.017 3.169 2.678 1.00 0.00 H HETATM 205 H6 UNL 1 -6.006 1.636 2.445 1.00 0.00 H HETATM 206 H7 UNL 1 -3.904 2.256 0.527 1.00 0.00 H HETATM 207 H8 UNL 1 -3.602 2.217 2.960 1.00 0.00 H HETATM 208 H9 UNL 1 -2.368 1.389 1.946 1.00 0.00 H HETATM 209 H10 UNL 1 -3.422 0.321 4.078 1.00 0.00 H HETATM 210 H11 UNL 1 -3.974 -1.408 1.432 1.00 0.00 H HETATM 211 H12 UNL 1 -3.521 -2.984 0.763 1.00 0.00 H HETATM 212 H13 UNL 1 -3.166 -3.264 -2.277 1.00 0.00 H HETATM 213 H14 UNL 1 -0.900 -2.598 -1.736 1.00 0.00 H HETATM 214 H15 UNL 1 -1.434 -2.218 -0.020 1.00 0.00 H HETATM 215 H16 UNL 1 -1.729 -0.269 -1.092 1.00 0.00 H HETATM 216 H17 UNL 1 -2.874 -6.425 -1.361 1.00 0.00 H HETATM 217 H18 UNL 1 -2.047 -6.879 -2.943 1.00 0.00 H HETATM 218 H19 UNL 1 -0.505 -4.848 -3.010 1.00 0.00 H HETATM 219 H20 UNL 1 0.167 -7.516 -4.390 1.00 0.00 H HETATM 220 H21 UNL 1 -0.053 -7.107 -2.691 1.00 0.00 H HETATM 221 H22 UNL 1 1.731 -5.749 -4.416 1.00 0.00 H HETATM 222 H23 UNL 1 -0.719 -4.820 -6.954 1.00 0.00 H HETATM 223 H24 UNL 1 -0.971 -3.140 -7.620 1.00 0.00 H HETATM 224 H25 UNL 1 -3.049 -1.358 -6.264 1.00 0.00 H HETATM 225 H26 UNL 1 -1.232 -0.416 -4.857 1.00 0.00 H HETATM 226 H27 UNL 1 -1.652 -2.067 -4.376 1.00 0.00 H HETATM 227 H28 UNL 1 0.605 -2.036 -4.619 1.00 0.00 H HETATM 228 H29 UNL 1 -1.713 0.313 -9.065 1.00 0.00 H HETATM 229 H30 UNL 1 -2.456 1.984 -8.387 1.00 0.00 H HETATM 230 H31 UNL 1 -4.025 1.534 -5.902 1.00 0.00 H HETATM 231 H32 UNL 1 -1.703 1.666 -5.876 1.00 0.00 H HETATM 232 H33 UNL 1 -1.584 3.198 -6.727 1.00 0.00 H HETATM 233 H34 UNL 1 -2.875 4.019 -4.795 1.00 0.00 H HETATM 234 H35 UNL 1 -2.927 4.541 -7.177 1.00 0.00 H HETATM 235 H36 UNL 1 -3.109 5.883 -6.281 1.00 0.00 H HETATM 236 H37 UNL 1 -5.573 7.737 -6.072 1.00 0.00 H HETATM 237 H38 UNL 1 -6.420 6.270 -4.177 1.00 0.00 H HETATM 238 H39 UNL 1 -5.233 5.042 -4.609 1.00 0.00 H HETATM 239 H40 UNL 1 -6.965 4.505 -5.696 1.00 0.00 H HETATM 240 H41 UNL 1 -2.291 7.198 -5.294 1.00 0.00 H HETATM 241 H42 UNL 1 -0.947 7.397 -4.500 1.00 0.00 H HETATM 242 H43 UNL 1 -0.961 8.094 -1.574 1.00 0.00 H HETATM 243 H44 UNL 1 -2.768 6.025 -2.817 1.00 0.00 H HETATM 244 H45 UNL 1 -3.395 7.548 -1.965 1.00 0.00 H HETATM 245 H46 UNL 1 -1.640 6.289 -0.408 1.00 0.00 H HETATM 246 H47 UNL 1 0.593 6.447 -4.233 1.00 0.00 H HETATM 247 H48 UNL 1 1.852 5.593 -4.836 1.00 0.00 H HETATM 248 H49 UNL 1 0.817 3.592 -3.530 1.00 0.00 H HETATM 249 H50 UNL 1 2.515 3.363 -6.061 1.00 0.00 H HETATM 250 H51 UNL 1 1.064 2.435 -5.640 1.00 0.00 H HETATM 251 H52 UNL 1 -0.068 4.519 -5.461 1.00 0.00 H HETATM 252 H53 UNL 1 3.526 2.081 -5.026 1.00 0.00 H HETATM 253 H54 UNL 1 4.090 0.502 -4.951 1.00 0.00 H HETATM 254 H55 UNL 1 4.805 -0.065 -2.116 1.00 0.00 H HETATM 255 H56 UNL 1 3.325 -1.900 -3.988 1.00 0.00 H HETATM 256 H57 UNL 1 3.267 -1.832 -2.213 1.00 0.00 H HETATM 257 H58 UNL 1 1.585 -0.694 -2.610 1.00 0.00 H HETATM 258 H59 UNL 1 5.472 -2.731 -4.686 1.00 0.00 H HETATM 259 H60 UNL 1 6.405 -4.329 -4.651 1.00 0.00 H HETATM 260 H61 UNL 1 8.272 -3.831 -2.380 1.00 0.00 H HETATM 261 H62 UNL 1 6.708 -6.318 -3.346 1.00 0.00 H HETATM 262 H63 UNL 1 7.462 -6.098 -1.736 1.00 0.00 H HETATM 263 H64 UNL 1 5.853 -4.809 -1.199 1.00 0.00 H HETATM 264 H65 UNL 1 11.101 -4.655 -3.848 1.00 0.00 H HETATM 265 H66 UNL 1 12.027 -3.553 -2.935 1.00 0.00 H HETATM 266 H67 UNL 1 10.357 -3.910 -0.651 1.00 0.00 H HETATM 267 H68 UNL 1 13.394 -4.173 -1.224 1.00 0.00 H HETATM 268 H69 UNL 1 12.164 -5.398 -1.613 1.00 0.00 H HETATM 269 H70 UNL 1 13.186 -5.935 0.232 1.00 0.00 H HETATM 270 H71 UNL 1 11.285 -0.821 0.842 1.00 0.00 H HETATM 271 H72 UNL 1 10.075 -1.143 2.143 1.00 0.00 H HETATM 272 H73 UNL 1 8.362 -3.622 1.533 1.00 0.00 H HETATM 273 H74 UNL 1 10.691 -2.971 3.431 1.00 0.00 H HETATM 274 H75 UNL 1 10.656 -3.997 1.930 1.00 0.00 H HETATM 275 H76 UNL 1 8.805 -5.055 3.121 1.00 0.00 H HETATM 276 H77 UNL 1 9.459 -1.508 4.075 1.00 0.00 H HETATM 277 H78 UNL 1 9.665 -1.613 5.746 1.00 0.00 H HETATM 278 H79 UNL 1 7.983 -3.540 6.050 1.00 0.00 H HETATM 279 H80 UNL 1 10.230 -3.128 8.066 1.00 0.00 H HETATM 280 H81 UNL 1 9.484 -4.665 7.356 1.00 0.00 H HETATM 281 H82 UNL 1 11.043 -4.420 5.989 1.00 0.00 H HETATM 282 H83 UNL 1 6.950 -2.046 9.568 1.00 0.00 H HETATM 283 H84 UNL 1 5.240 -1.805 9.719 1.00 0.00 H HETATM 284 H85 UNL 1 4.446 -2.548 7.085 1.00 0.00 H HETATM 285 H86 UNL 1 3.237 -3.080 9.832 1.00 0.00 H HETATM 286 H87 UNL 1 4.548 -3.926 8.976 1.00 0.00 H HETATM 287 H88 UNL 1 2.253 -4.780 8.768 1.00 0.00 H HETATM 288 H89 UNL 1 1.794 -1.702 9.321 1.00 0.00 H HETATM 289 H90 UNL 1 0.123 -1.655 9.274 1.00 0.00 H HETATM 290 H91 UNL 1 -0.419 -1.229 6.550 1.00 0.00 H HETATM 291 H92 UNL 1 -0.152 -3.312 7.699 1.00 0.00 H HETATM 292 H93 UNL 1 -1.641 -3.138 8.619 1.00 0.00 H HETATM 293 H94 UNL 1 -1.639 -4.382 6.472 1.00 0.00 H HETATM 294 H95 UNL 1 -3.252 -1.920 8.491 1.00 0.00 H HETATM 295 H96 UNL 1 -4.939 -1.992 8.241 1.00 0.00 H HETATM 296 H97 UNL 1 -5.157 -0.346 6.009 1.00 0.00 H HETATM 297 H98 UNL 1 -6.438 -3.074 6.543 1.00 0.00 H HETATM 298 H99 UNL 1 -4.682 -2.728 6.087 1.00 0.00 H HETATM 299 HA0 UNL 1 -5.418 -2.958 4.157 1.00 0.00 H HETATM 300 HA1 UNL 1 -8.250 -2.152 6.683 1.00 0.00 H HETATM 301 HA2 UNL 1 -9.959 -1.946 6.115 1.00 0.00 H HETATM 302 HA3 UNL 1 -11.425 0.724 5.760 1.00 0.00 H HETATM 303 HA4 UNL 1 -10.031 0.965 3.699 1.00 0.00 H HETATM 304 HA5 UNL 1 -9.035 1.026 5.180 1.00 0.00 H HETATM 305 HA6 UNL 1 -7.997 -0.531 3.888 1.00 0.00 H HETATM 306 HA7 UNL 1 -11.748 -2.913 4.968 1.00 0.00 H HETATM 307 HA8 UNL 1 -13.350 -2.432 3.508 1.00 0.00 H HETATM 308 HA9 UNL 1 -13.142 -2.641 6.943 1.00 0.00 H HETATM 309 HB0 UNL 1 -14.507 -1.156 6.379 1.00 0.00 H HETATM 310 HB1 UNL 1 -11.779 -0.537 8.109 1.00 0.00 H HETATM 311 HB2 UNL 1 -11.178 -3.238 7.576 1.00 0.00 H HETATM 312 HB3 UNL 1 -7.521 -2.479 8.791 1.00 0.00 H HETATM 313 HB4 UNL 1 -8.520 -1.375 10.340 1.00 0.00 H HETATM 314 HB5 UNL 1 -6.669 0.444 9.050 1.00 0.00 H HETATM 315 HB6 UNL 1 -5.746 -0.332 10.832 1.00 0.00 H HETATM 316 HB7 UNL 1 -2.318 -1.228 10.358 1.00 0.00 H HETATM 317 HB8 UNL 1 -3.231 1.381 9.562 1.00 0.00 H HETATM 318 HB9 UNL 1 -1.045 1.098 8.910 1.00 0.00 H HETATM 319 HC0 UNL 1 -0.639 1.324 10.961 1.00 0.00 H HETATM 320 HC1 UNL 1 2.924 -0.192 10.560 1.00 0.00 H HETATM 321 HC2 UNL 1 3.171 2.070 9.259 1.00 0.00 H HETATM 322 HC3 UNL 1 4.453 0.686 8.098 1.00 0.00 H HETATM 323 HC4 UNL 1 5.556 1.547 9.666 1.00 0.00 H HETATM 324 HC5 UNL 1 9.270 -1.202 9.064 1.00 0.00 H HETATM 325 HC6 UNL 1 8.222 1.194 8.771 1.00 0.00 H HETATM 326 HC7 UNL 1 7.907 0.360 6.836 1.00 0.00 H HETATM 327 HC8 UNL 1 10.579 -0.140 6.518 1.00 0.00 H HETATM 328 HC9 UNL 1 8.603 0.571 3.337 1.00 0.00 H HETATM 329 HD0 UNL 1 6.414 -0.285 4.342 1.00 0.00 H HETATM 330 HD1 UNL 1 7.118 -1.225 1.339 1.00 0.00 H HETATM 331 HD2 UNL 1 7.414 0.794 0.604 1.00 0.00 H HETATM 332 HD3 UNL 1 11.386 0.268 -1.267 1.00 0.00 H HETATM 333 HD4 UNL 1 9.525 0.027 -2.488 1.00 0.00 H HETATM 334 HD5 UNL 1 11.723 -1.071 -3.301 1.00 0.00 H HETATM 335 HD6 UNL 1 13.293 -0.568 -1.550 1.00 0.00 H HETATM 336 HD7 UNL 1 10.384 -4.317 -5.948 1.00 0.00 H HETATM 337 HD8 UNL 1 10.107 -2.297 -6.448 1.00 0.00 H HETATM 338 HD9 UNL 1 7.977 -3.598 -6.430 1.00 0.00 H HETATM 339 HE0 UNL 1 8.771 -5.765 -6.714 1.00 0.00 H HETATM 340 HE1 UNL 1 5.306 -1.076 -6.154 1.00 0.00 H HETATM 341 HE2 UNL 1 7.087 -1.486 -7.112 1.00 0.00 H HETATM 342 HE3 UNL 1 7.007 0.611 -4.204 1.00 0.00 H HETATM 343 HE4 UNL 1 5.703 1.266 -6.655 1.00 0.00 H HETATM 344 HE5 UNL 1 4.777 3.947 -5.580 1.00 0.00 H HETATM 345 HE6 UNL 1 5.776 4.467 -3.008 1.00 0.00 H HETATM 346 HE7 UNL 1 4.307 5.547 -3.121 1.00 0.00 H HETATM 347 HE8 UNL 1 5.179 6.051 -5.207 1.00 0.00 H HETATM 348 HE9 UNL 1 2.131 8.456 -3.431 1.00 0.00 H HETATM 349 HF0 UNL 1 1.329 7.618 -1.031 1.00 0.00 H HETATM 350 HF1 UNL 1 -0.108 9.823 -2.769 1.00 0.00 H HETATM 351 HF2 UNL 1 0.082 10.606 -4.721 1.00 0.00 H HETATM 352 HF3 UNL 1 -2.339 9.299 -6.746 1.00 0.00 H HETATM 353 HF4 UNL 1 -4.647 9.728 -7.201 1.00 0.00 H HETATM 354 HF5 UNL 1 -4.246 8.077 -8.101 1.00 0.00 H HETATM 355 HF6 UNL 1 -1.613 8.023 -7.988 1.00 0.00 H HETATM 356 HF7 UNL 1 -2.884 3.645 -9.291 1.00 0.00 H HETATM 357 HF8 UNL 1 -5.106 5.240 -9.528 1.00 0.00 H HETATM 358 HF9 UNL 1 -5.458 2.413 -8.375 1.00 0.00 H HETATM 359 HG0 UNL 1 -4.039 2.471 -10.780 1.00 0.00 H HETATM 360 HG1 UNL 1 -1.967 -1.885 -9.873 1.00 0.00 H HETATM 361 HG2 UNL 1 -4.559 -2.080 -9.705 1.00 0.00 H HETATM 362 HG3 UNL 1 -3.957 -2.711 -7.788 1.00 0.00 H HETATM 363 HG4 UNL 1 -2.138 -4.422 -9.111 1.00 0.00 H HETATM 364 HG5 UNL 1 -1.312 -7.016 -6.154 1.00 0.00 H HETATM 365 HG6 UNL 1 -3.741 -5.682 -7.001 1.00 0.00 H HETATM 366 HG7 UNL 1 -3.773 -5.682 -4.959 1.00 0.00 H HETATM 367 HG8 UNL 1 -3.063 -8.221 -4.019 1.00 0.00 H HETATM 368 HG9 UNL 1 -5.084 -6.155 -0.979 1.00 0.00 H HETATM 369 HH0 UNL 1 -6.037 -5.573 -2.734 1.00 0.00 H HETATM 370 HH1 UNL 1 -5.968 -3.792 -0.556 1.00 0.00 H HETATM 371 HH2 UNL 1 -4.094 -4.871 1.343 1.00 0.00 H HETATM 372 HH3 UNL 1 -6.031 -0.773 2.307 1.00 0.00 H HETATM 373 HH4 UNL 1 -6.866 -2.543 1.334 1.00 0.00 H HETATM 374 HH5 UNL 1 -6.570 0.648 -0.356 1.00 0.00 H HETATM 375 HH6 UNL 1 -8.590 0.757 0.603 1.00 0.00 H HETATM 376 HH7 UNL 1 -8.368 5.120 1.900 1.00 0.00 H HETATM 377 HH8 UNL 1 -9.943 3.748 1.618 1.00 0.00 H HETATM 378 HH9 UNL 1 -7.491 4.252 -0.902 1.00 0.00 H HETATM 379 HI0 UNL 1 -9.769 5.169 -0.074 1.00 0.00 H HETATM 380 HI1 UNL 1 -7.331 6.870 0.676 1.00 0.00 H HETATM 381 HI2 UNL 1 -7.075 6.596 -1.743 1.00 0.00 H CONECT 1 2 200 CONECT 2 3 201 202 CONECT 3 4 198 203 CONECT 4 5 CONECT 5 6 194 204 CONECT 6 7 CONECT 7 8 192 205 CONECT 8 9 11 206 CONECT 9 10 207 208 CONECT 10 209 CONECT 11 12 CONECT 12 13 190 210 CONECT 13 14 CONECT 14 15 188 211 CONECT 15 16 18 212 CONECT 16 17 213 214 CONECT 17 215 CONECT 18 19 CONECT 19 20 186 216 CONECT 20 21 CONECT 21 22 184 217 CONECT 22 23 25 218 CONECT 23 24 219 220 CONECT 24 221 CONECT 25 26 CONECT 26 27 182 222 CONECT 27 28 CONECT 28 29 180 223 CONECT 29 30 32 224 CONECT 30 31 225 226 CONECT 31 227 CONECT 32 33 CONECT 33 34 178 228 CONECT 34 35 CONECT 35 36 176 229 CONECT 36 37 39 230 CONECT 37 38 231 232 CONECT 38 233 CONECT 39 40 CONECT 40 41 174 234 CONECT 41 42 CONECT 42 43 172 235 CONECT 43 44 46 236 CONECT 44 45 237 238 CONECT 45 239 CONECT 46 47 CONECT 47 48 170 240 CONECT 48 49 CONECT 49 50 168 241 CONECT 50 51 53 242 CONECT 51 52 243 244 CONECT 52 245 CONECT 53 54 CONECT 54 55 166 246 CONECT 55 56 CONECT 56 57 164 247 CONECT 57 58 60 248 CONECT 58 59 249 250 CONECT 59 251 CONECT 60 61 CONECT 61 62 162 252 CONECT 62 63 CONECT 63 64 160 253 CONECT 64 65 67 254 CONECT 65 66 255 256 CONECT 66 257 CONECT 67 68 CONECT 68 69 158 258 CONECT 69 70 CONECT 70 71 156 259 CONECT 71 72 74 260 CONECT 72 73 261 262 CONECT 73 263 CONECT 74 75 CONECT 75 76 154 264 CONECT 76 77 CONECT 77 78 152 265 CONECT 78 79 81 266 CONECT 79 80 267 268 CONECT 80 269 CONECT 81 82 CONECT 82 83 150 270 CONECT 83 84 CONECT 84 85 148 271 CONECT 85 86 88 272 CONECT 86 87 273 274 CONECT 87 275 CONECT 88 89 CONECT 89 90 146 276 CONECT 90 91 CONECT 91 92 144 277 CONECT 92 93 95 278 CONECT 93 94 279 280 CONECT 94 281 CONECT 95 96 CONECT 96 97 142 282 CONECT 97 98 CONECT 98 99 140 283 CONECT 99 100 102 284 CONECT 100 101 285 286 CONECT 101 287 CONECT 102 103 CONECT 103 104 138 288 CONECT 104 105 CONECT 105 106 136 289 CONECT 106 107 109 290 CONECT 107 108 291 292 CONECT 108 293 CONECT 109 110 CONECT 110 111 134 294 CONECT 111 112 CONECT 112 113 132 295 CONECT 113 114 116 296 CONECT 114 115 297 298 CONECT 115 299 CONECT 116 117 CONECT 117 118 130 300 CONECT 118 119 CONECT 119 120 128 301 CONECT 120 121 123 302 CONECT 121 122 303 304 CONECT 122 305 CONECT 123 124 CONECT 124 125 126 306 CONECT 125 307 CONECT 126 127 128 308 CONECT 127 309 CONECT 128 129 310 CONECT 129 311 CONECT 130 131 132 312 CONECT 131 313 CONECT 132 133 314 CONECT 133 315 CONECT 134 135 136 316 CONECT 135 317 CONECT 136 137 318 CONECT 137 319 CONECT 138 139 140 320 CONECT 139 321 CONECT 140 141 322 CONECT 141 323 CONECT 142 143 144 324 CONECT 143 325 CONECT 144 145 326 CONECT 145 327 CONECT 146 147 148 328 CONECT 147 329 CONECT 148 149 330 CONECT 149 331 CONECT 150 151 152 332 CONECT 151 333 CONECT 152 153 334 CONECT 153 335 CONECT 154 155 156 336 CONECT 155 337 CONECT 156 157 338 CONECT 157 339 CONECT 158 159 160 340 CONECT 159 341 CONECT 160 161 342 CONECT 161 343 CONECT 162 163 164 344 CONECT 163 345 CONECT 164 165 346 CONECT 165 347 CONECT 166 167 168 348 CONECT 167 349 CONECT 168 169 350 CONECT 169 351 CONECT 170 171 172 352 CONECT 171 353 CONECT 172 173 354 CONECT 173 355 CONECT 174 175 176 356 CONECT 175 357 CONECT 176 177 358 CONECT 177 359 CONECT 178 179 180 360 CONECT 179 361 CONECT 180 181 362 CONECT 181 363 CONECT 182 183 184 364 CONECT 183 365 CONECT 184 185 366 CONECT 185 367 CONECT 186 187 188 368 CONECT 187 369 CONECT 188 189 370 CONECT 189 371 CONECT 190 191 192 372 CONECT 191 373 CONECT 192 193 374 CONECT 193 375 CONECT 194 195 196 376 CONECT 195 377 CONECT 196 197 198 378 CONECT 197 379 CONECT 198 199 380 CONECT 199 381 END SMILES for HMDB0059954 (Maltooctadecaose)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@H]%12[C@H](O)[C@@H](O)[C@@H](O[C@H]%13[C@H](O)[C@@H](O)[C@@H](O[C@H]%14[C@H](O)[C@@H](O)[C@@H](O[C@H]%15[C@H](O)[C@@H](O)[C@@H](O[C@H]%16[C@H](O)[C@@H](O)[C@@H](O[C@H]%17[C@H](O)[C@@H](O)[C@@H](O[C@H]%18[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]%18CO)O[C@@H]%17CO)O[C@@H]%16CO)O[C@@H]%15CO)O[C@@H]%14CO)O[C@@H]%13CO)O[C@@H]%12CO)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O INCHI for HMDB0059954 (Maltooctadecaose)InChI=1S/C108H182O91/c109-1-19-37(127)38(128)57(147)92(166-19)184-75-21(3-111)168-94(59(149)40(75)130)186-77-23(5-113)170-96(61(151)42(77)132)188-79-25(7-115)172-98(63(153)44(79)134)190-81-27(9-117)174-100(65(155)46(81)136)192-83-29(11-119)176-102(67(157)48(83)138)194-85-31(13-121)178-104(69(159)50(85)140)196-87-33(15-123)180-106(71(161)52(87)142)198-89-35(17-125)182-108(73(163)54(89)144)199-90-36(18-126)181-107(72(162)55(90)145)197-88-34(16-124)179-105(70(160)53(88)143)195-86-32(14-122)177-103(68(158)51(86)141)193-84-30(12-120)175-101(66(156)49(84)139)191-82-28(10-118)173-99(64(154)47(82)137)189-80-26(8-116)171-97(62(152)45(80)135)187-78-24(6-114)169-95(60(150)43(78)133)185-76-22(4-112)167-93(58(148)41(76)131)183-74-20(2-110)165-91(164)56(146)39(74)129/h19-164H,1-18H2/t19-,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-,87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-/m1/s1 3D Structure for HMDB0059954 (Maltooctadecaose) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C108H182O91 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2936.5461 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2934.961386426 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@H]%12[C@H](O)[C@@H](O)[C@@H](O[C@H]%13[C@H](O)[C@@H](O)[C@@H](O[C@H]%14[C@H](O)[C@@H](O)[C@@H](O[C@H]%15[C@H](O)[C@@H](O)[C@@H](O[C@H]%16[C@H](O)[C@@H](O)[C@@H](O[C@H]%17[C@H](O)[C@@H](O)[C@@H](O[C@H]%18[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]%18CO)O[C@@H]%17CO)O[C@@H]%16CO)O[C@@H]%15CO)O[C@@H]%14CO)O[C@@H]%13CO)O[C@@H]%12CO)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C108H182O91/c109-1-19-37(127)38(128)57(147)92(166-19)184-75-21(3-111)168-94(59(149)40(75)130)186-77-23(5-113)170-96(61(151)42(77)132)188-79-25(7-115)172-98(63(153)44(79)134)190-81-27(9-117)174-100(65(155)46(81)136)192-83-29(11-119)176-102(67(157)48(83)138)194-85-31(13-121)178-104(69(159)50(85)140)196-87-33(15-123)180-106(71(161)52(87)142)198-89-35(17-125)182-108(73(163)54(89)144)199-90-36(18-126)181-107(72(162)55(90)145)197-88-34(16-124)179-105(70(160)53(88)143)195-86-32(14-122)177-103(68(158)51(86)141)193-84-30(12-120)175-101(66(156)49(84)139)191-82-28(10-118)173-99(64(154)47(82)137)189-80-26(8-116)171-97(62(152)45(80)135)187-78-24(6-114)169-95(60(150)43(78)133)185-76-22(4-112)167-93(58(148)41(76)131)183-74-20(2-110)165-91(164)56(146)39(74)129/h19-164H,1-18H2/t19-,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-,87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UOOMUFGDMPBZRO-RHZYHOQGSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Retention TimesUnderivatized
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131769791 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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