Showing metabocard for Ganglioside GT1c (d18:1/12:0) (HMDB0012007)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:20:45 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:07 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0012007 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GT1c (d18:1/12:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GT1c (d18:1/12:0) is a ganglioside. A ganglioside is a compound composed of a glycosphingolipid (ceramide and oligosaccharide) with one or more sialic acids (AKA n-acetylneuraminic acid, NANA) linked on the sugar chain. The 60+ known gangliosides differ mainly in the position and number of NANA residues. It is a component of the cell plasma membrane that modulates cell signal transduction events. It appears that they concentrate in lipid rafts. They have recently been found to be highly important in immunology. Natural and semisynthetic gangliosides are considered possible therapeutics for neurodegenerative disorders. Gangliosides are more complex glycosphingolipids in which oligosaccharide chains containing N-acetylneuraminic acid (NeuNAc) are attached to a ceramide. NeuNAc, an acetylated derivative of the carbohydrate sialic acid, makes the head groups of Gangliosides anionic. NB: the M in GM2 stands for monosialo, i.e., one NeuNAc residue. GM2 is the second monosialo ganglioside characterized, thus the subscript 2. Their structural diversity results from variation in the composition and sequence of the sugar residues. In all Gangliosides, the ceramide is linked through its C-1 to a beta-glucosyl residue, which, in turn, is bound to a beta-galactosyl residue. (Wikipedia) Particularly, Ganglioside GT1c (d18:1/12:0) is a GT1c ganglioside, a glycosphingolipid (ceramide and oligosaccharide) or oligoglycosylceramide with one or more sialic acids (i.e. n-acetylneuraminic acid) linked on the sugar chain. It is a component the cell plasma membrane which modulates cell signal transduction events. Gangliosides have been found to be highly important in immunology. Ganglioside GD3 carries a net-negative charge at pH 7.0 and is acidic. Gangliosides can amount to 6% of the weight of lipids from brain, but they are found at low levels in all animal tissues. Gangliosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Gangliosides are very similar to globosides except that they also contain N-acetyl neuraminic acid (NANA) in varying amounts. The specific names for the gangliosides provide information about their structure. The letter G refers to ganglioside, and the subscripts M, D, T and Q indicate that the molecule contains mono-, di-, tri and quatra-sialic acid. The numbered subscripts 1, 2 and 3 refer to the carbohydrate sequence that is attached to the ceramide. In particular, 1 stands for GalGalNAcGalGlc-ceramide, 2 stands for GalNAcGalGlc-ceramide and 3 stands for GalGlc-ceramide. Deficiencies in lysosomal enzymes that degrade the carbohydrate portions of various gangliosides are responsible for a number of lysosomal storage diseases such as Tay-Sachs disease, Sandhoff disease, and GM1 gangliosidosis. The carbohydrate portion of the ganglioside GM1 is the site of attachment of cholera toxin, the protein secreted by Vibrio cholerae. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0012007 (Ganglioside GT1c (d18:1/12:0))
Mrv1652307191923502D
175181 0 0 1 0 999 V2000
-10.5010 -17.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8633 -16.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8563 -14.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9905 -13.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3527 -12.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4870 -11.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8493 -11.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9835 -10.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3458 -10.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4801 -9.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8423 -8.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7486 -7.5641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.4260 -5.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-18.9563 -10.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.4188 -10.5660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.6287 -9.1561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.4123 -11.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0611 -4.3262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5632 -6.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4738 -5.6514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
14 13 1 4 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
21 20 1 6 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 6 0 0 0
28 27 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 6 0 0 0
35 34 1 6 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 6 0 0 0
38 39 1 0 0 0 0
37 40 1 0 0 0 0
40 41 1 6 0 0 0
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98100 1 0 0 0 0
100101 1 1 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
102104 2 0 0 0 0
100105 1 0 0 0 0
105106 1 0 0 0 0
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105107 1 0 0 0 0
107108 1 1 0 0 0
107109 1 0 0 0 0
109110 1 6 0 0 0
109111 1 0 0 0 0
111112 1 0 0 0 0
96113 1 1 0 0 0
113114 1 0 0 0 0
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116117 1 0 0 0 0
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119120 1 0 0 0 0
119121 2 0 0 0 0
60122 1 0 0 0 0
28122 1 0 0 0 0
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124126 1 0 0 0 0
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136137 1 0 0 0 0
137138 1 0 0 0 0
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139140 1 0 0 0 0
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21144 1 6 0 0 0
23145 1 6 0 0 0
26146 1 1 0 0 0
28147 1 1 0 0 0
30148 1 1 0 0 0
33149 1 1 0 0 0
35150 1 1 0 0 0
37151 1 1 0 0 0
40152 1 1 0 0 0
42153 1 1 0 0 0
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46155 1 6 0 0 0
49156 1 6 0 0 0
51157 1 6 0 0 0
53158 1 1 0 0 0
55159 1 6 0 0 0
60160 1 1 0 0 0
64161 1 1 0 0 0
66162 1 6 0 0 0
73163 1 1 0 0 0
75164 1 1 0 0 0
81165 1 6 0 0 0
83166 1 1 0 0 0
90167 1 6 0 0 0
92168 1 1 0 0 0
98169 1 1 0 0 0
100170 1 6 0 0 0
107171 1 6 0 0 0
109172 1 1 0 0 0
122173 1 6 0 0 0
124174 1 6 0 0 0
126175 1 1 0 0 0
M END
3D MOL for HMDB0012007 (Ganglioside GT1c (d18:1/12:0))HMDB0012007
RDKit 3D
Ganglioside GT1c (d18:1/12:0)
295301 0 0 0 0 0 0 0 0999 V2000
-0.2176 -6.1312 -2.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6899 -4.7827 -1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0202 -4.8730 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4758 -3.5969 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4029 -2.5204 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8228 -1.2556 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3166 -0.2130 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
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6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 3
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
23 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
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42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
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51 52 1 0
51 53 1 0
53 54 1 0
42 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 2 0
33 60 1 0
60 61 1 0
62 61 1 6
62 63 1 0
63 64 2 0
63 65 1 0
62 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
71 73 2 0
69 74 1 0
74 75 1 0
75 76 1 0
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77 78 1 0
78 79 1 0
77 80 1 0
81 80 1 6
81 82 1 0
82 83 2 0
82 84 1 0
81 85 1 0
85 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
90 92 2 0
88 93 1 0
93 94 1 0
94 95 1 0
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97 98 1 0
96 99 1 0
100 99 1 6
100101 1 0
101102 2 0
101103 1 0
100104 1 0
104105 1 0
105106 1 0
105107 1 0
107108 1 0
108109 1 0
109110 1 0
109111 2 0
107112 1 0
112113 1 0
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93120 1 0
74121 1 0
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128129 1 0
129130 2 0
129131 1 0
131132 1 0
132133 1 0
133134 1 0
134135 1 0
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138139 1 0
139140 1 0
140141 1 0
126 21 1 0
122 28 1 0
55 35 1 0
121 62 1 0
53 44 1 0
120 81 1 0
119100 1 0
1142 1 0
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2145 1 0
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10161 1 0
10162 1 0
11163 1 0
11164 1 0
12165 1 0
12166 1 0
13167 1 0
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14169 1 0
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19174 1 0
19175 1 0
21176 1 1
23177 1 6
24178 1 0
24179 1 0
25180 1 0
26181 1 6
28182 1 6
30183 1 1
31184 1 0
31185 1 0
32186 1 0
33187 1 1
35188 1 6
37189 1 1
38190 1 0
38191 1 0
39192 1 0
40193 1 6
41194 1 0
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44196 1 1
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47198 1 0
47199 1 0
48200 1 0
49201 1 6
50202 1 0
51203 1 6
52204 1 0
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55207 1 1
56208 1 0
56209 1 0
58210 1 0
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60213 1 1
65214 1 0
66215 1 0
66216 1 0
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68218 1 0
69219 1 1
70220 1 0
72221 1 0
72222 1 0
72223 1 0
74224 1 0
75225 1 1
76226 1 0
77227 1 6
78228 1 0
78229 1 0
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84231 1 0
85232 1 0
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87235 1 0
88236 1 1
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91238 1 0
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91240 1 0
93241 1 0
94242 1 1
95243 1 0
96244 1 1
97245 1 0
97246 1 0
98247 1 0
103248 1 0
104249 1 0
104250 1 0
105251 1 1
106252 1 0
107253 1 1
108254 1 0
110255 1 0
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110257 1 0
112258 1 0
113259 1 6
114260 1 0
115261 1 1
116262 1 0
117263 1 0
117264 1 0
118265 1 0
122266 1 1
123267 1 0
124268 1 1
125269 1 0
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127271 1 0
128272 1 0
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134279 1 0
134280 1 0
135281 1 0
135282 1 0
136283 1 0
136284 1 0
137285 1 0
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138287 1 0
138288 1 0
139289 1 0
139290 1 0
140291 1 0
140292 1 0
141293 1 0
141294 1 0
141295 1 0
M END
3D SDF for HMDB0012007 (Ganglioside GT1c (d18:1/12:0))
Mrv1652307191923502D
175181 0 0 1 0 999 V2000
-10.5010 -17.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8633 -16.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9976 -15.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3598 -15.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4941 -14.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8563 -14.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9905 -13.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3527 -12.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4870 -11.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8493 -11.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9835 -10.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3458 -10.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4801 -9.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8423 -8.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9766 -7.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7486 -7.5641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3863 -8.0873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8828 -6.7502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.7299 -4.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4940 -3.9931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3653 -3.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0163 -2.3931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-13.5742 -7.3960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-12.6938 -8.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-14.0832 -8.7310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.6432 -9.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.8540 -8.4371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-15.3630 -9.7722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.1121 -9.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-18.2087 -10.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.7106 -10.7240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.3845 -11.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.9615 -11.0696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-15.2877 -10.5938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.6855 -11.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.9848 -7.6227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-16.8190 -7.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-17.6324 -7.6093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9669 -4.9526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.7533 -4.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.3775 -5.1792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.7537 -5.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9092 -6.5292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.0280 -6.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.6887 -6.7995 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.5803 -7.6766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.4557 -8.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2831 -8.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5554 -8.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.3125 -6.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1568 -5.4496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.0635 -5.8828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.5180 -6.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.8026 -5.4955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.4166 -4.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2957 -3.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.4103 -6.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-19.5204 -5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.3451 -4.9877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-23.0898 -5.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-19.5420 -6.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-21.0267 -7.0004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-21.8814 -6.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-19.9135 -8.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-18.1866 -10.6093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-19.3060 -11.0636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-18.9612 -11.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.1908 -12.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.2813 -12.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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109111 1 0 0 0 0
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119120 1 0 0 0 0
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28147 1 1 0 0 0
30148 1 1 0 0 0
33149 1 1 0 0 0
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37151 1 1 0 0 0
40152 1 1 0 0 0
42153 1 1 0 0 0
44154 1 6 0 0 0
46155 1 6 0 0 0
49156 1 6 0 0 0
51157 1 6 0 0 0
53158 1 1 0 0 0
55159 1 6 0 0 0
60160 1 1 0 0 0
64161 1 1 0 0 0
66162 1 6 0 0 0
73163 1 1 0 0 0
75164 1 1 0 0 0
81165 1 6 0 0 0
83166 1 1 0 0 0
90167 1 6 0 0 0
92168 1 1 0 0 0
98169 1 1 0 0 0
100170 1 6 0 0 0
107171 1 6 0 0 0
109172 1 1 0 0 0
122173 1 6 0 0 0
124174 1 6 0 0 0
126175 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0012007
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C90H154N4O47/c1-7-9-11-13-15-17-18-19-20-22-23-25-27-29-49(106)48(94-60(111)30-28-26-24-21-16-14-12-10-8-2)42-128-82-72(120)70(118)75(58(40-100)131-82)134-84-73(121)80(76(59(41-101)132-84)135-81-47(31-43(3)102)74(66(114)55(37-97)129-81)133-83-71(119)69(117)65(113)54(36-96)130-83)141-90(87(126)127)34-52(109)63(93-46(6)105)79(140-90)68(116)57(39-99)137-89(86(124)125)33-51(108)62(92-45(5)104)78(139-89)67(115)56(38-98)136-88(85(122)123)32-50(107)61(91-44(4)103)77(138-88)64(112)53(110)35-95/h27,29,47-59,61-84,95-101,106-110,112-121H,7-26,28,30-42H2,1-6H3,(H,91,103)(H,92,104)(H,93,105)(H,94,111)(H,122,123)(H,124,125)(H,126,127)/t47-,48+,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65+,66+,67-,68-,69+,70-,71-,72-,73-,74-,75-,76+,77?,78?,79?,80-,81+,82-,83+,84+,88-,89-,90+/m1/s1
> <INCHI_KEY>
FVJJFMIANVFLIU-KXKLZEPYSA-N
> <FORMULA>
C90H154N4O47
> <MOLECULAR_WEIGHT>
2044.1844
> <EXACT_MASS>
2042.978338182
> <JCHEM_ACCEPTOR_COUNT>
47
> <JCHEM_ATOM_COUNT>
295
> <JCHEM_AVERAGE_POLARIZABILITY>
210.24999081602618
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
29
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-dodecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.08
> <JCHEM_LOGP>
-4.474221585000001
> <ALOGPS_LOGS>
-2.75
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.773637124236295
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2577427197147157
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476121977780165
> <JCHEM_POLAR_SURFACE_AREA>
819.6500000000004
> <JCHEM_REFRACTIVITY>
470.7687999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
61
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.67e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-dodecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0012007 (Ganglioside GT1c (d18:1/12:0))HMDB0012007
RDKit 3D
Ganglioside GT1c (d18:1/12:0)
295301 0 0 0 0 0 0 0 0999 V2000
-0.2176 -6.1312 -2.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6899 -4.7827 -1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0202 -4.8730 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4758 -3.5969 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4029 -2.5204 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8228 -1.2556 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3166 -0.2130 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1768 0.9734 1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8175 2.1127 1.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1067 1.6533 2.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0486 2.7908 2.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5056 3.7395 3.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5096 4.7865 3.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6805 4.2357 4.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8572 2.9957 5.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0154 2.4148 5.8020 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6208 1.7436 6.9304 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6699 1.3394 4.7790 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2559 2.1894 3.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7788 1.8994 2.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0558 1.3987 1.5567 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5630 0.4978 0.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3287 0.5664 -0.6405 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5798 0.9142 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5716 -0.0833 -1.2350 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0665 1.1207 -1.1278 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1135 0.2124 -1.4624 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0581 0.4750 -2.2012 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8878 -0.0830 -1.6635 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7488 -1.4457 -1.9772 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8559 -2.2741 -1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9981 -2.1034 -0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4998 -1.6212 -3.5161 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4523 -2.4051 -4.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9605 -3.5797 -4.7149 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3908 -4.5719 -3.8581 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4345 -5.8466 -4.1855 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5003 -6.5431 -3.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6025 -7.8907 -3.6042 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7867 -6.1830 -5.6015 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1716 -6.1197 -5.7345 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1916 -5.1669 -6.5686 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7407 -5.3579 -7.8264 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 -5.6989 -8.8226 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9594 -7.0643 -9.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8380 -7.4860 -10.0152 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1675 -7.9579 -9.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7941 -6.9669 -8.6979 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0167 -6.6679 -11.2421 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1351 -7.0515 -11.9362 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9539 -5.1809 -11.0075 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1635 -4.6349 -10.5841 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8266 -4.8678 -10.0427 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6233 -5.1835 -10.7251 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5790 -3.7993 -6.0578 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2235 -2.7358 -7.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8032 -2.6521 -7.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3104 -1.7446 -8.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9058 -3.2934 -6.7882 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5510 -0.1499 -3.9645 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0292 0.2496 -5.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8656 1.0857 -5.0192 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6031 1.5161 -6.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4473 2.1197 -6.6869 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4999 1.2784 -7.3999 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1614 2.3016 -4.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0354 3.1832 -4.1652 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1502 4.2840 -3.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2173 2.3518 -3.5149 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3042 3.2953 -3.7752 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5632 4.3495 -2.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6583 5.3544 -3.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8958 4.5222 -1.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3577 1.0718 -4.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1031 -0.0635 -3.5495 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9721 -0.9901 -4.7478 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5284 -0.1044 -3.2170 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9020 -1.6309 -3.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2830 -2.4308 -2.5448 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8811 0.2815 -2.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9846 0.8724 -1.5572 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1150 -0.1502 -1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8448 -1.3442 -1.4068 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4390 0.1948 -1.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4665 2.1836 -1.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7003 3.2060 -0.8948 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4934 3.7972 -0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3283 2.6158 0.3161 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7443 2.6619 0.4293 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4387 3.3535 1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9161 3.3514 1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7942 3.9701 2.3267 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8273 1.1977 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4656 1.2209 2.0806 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4688 2.1623 2.3171 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2437 -0.0849 2.7985 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9168 -0.7027 2.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1344 -1.1301 1.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1914 0.2368 4.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0666 -0.2444 5.0254 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0377 -1.7091 5.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7920 -2.2649 6.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1765 -2.5246 4.6103 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5050 0.1347 4.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3030 0.1351 6.1699 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5675 0.6640 5.7861 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6635 1.0538 7.1882 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3407 0.2968 8.3677 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7825 0.6421 9.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4079 -0.1975 10.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4932 1.6388 9.9101 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3493 1.4972 6.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5412 2.3412 7.5247 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2716 1.7244 8.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2308 3.6561 7.7955 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5487 4.3415 6.6139 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3060 4.5689 8.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8858 4.0424 9.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6589 0.3282 6.2825 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7168 1.0013 -0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1203 0.4318 -4.4333 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0437 0.1569 -3.7068 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4807 1.2005 -4.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4312 2.0853 -0.0341 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6687 3.0434 -0.6488 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6318 2.6396 0.6569 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2534 3.6924 1.4618 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5462 0.5164 4.5400 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1866 -0.5644 5.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9016 -0.7811 6.4052 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9930 -1.3957 5.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5312 -2.0341 6.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2393 -2.8154 6.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2201 -1.8698 5.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9738 -0.6370 6.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0444 0.2467 5.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1606 1.5408 6.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9846 2.5097 5.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1670 3.7995 6.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9135 4.8180 5.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2926 4.4169 5.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0191 -6.8934 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6514 -6.5233 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0779 -5.9764 -3.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0874 -4.0482 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6451 -4.5914 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8712 -5.6110 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1940 -5.3400 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5657 -3.7854 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4578 -3.2801 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2381 -2.3652 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5083 -2.9025 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 -1.4229 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6577 -0.7495 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4894 0.0310 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 -0.6181 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5825 0.7631 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0663 1.3562 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3279 2.9023 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9934 2.5106 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0182 1.0716 3.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5943 0.9148 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1308 3.4042 1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0482 2.4972 2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1842 3.1172 4.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6004 4.2393 3.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7941 5.4026 3.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0155 5.4919 4.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4698 4.9500 4.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0344 2.2842 4.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8016 3.1376 5.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2648 1.6571 7.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4001 0.8613 5.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4994 3.0774 3.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1213 2.7955 4.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0555 1.1036 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2396 -0.5784 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0844 1.8390 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3659 0.8744 -2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1889 -0.0363 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1349 1.8781 -1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9414 1.6021 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8189 -1.7653 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7337 -3.3649 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8167 -1.9823 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0623 -2.1627 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5047 -1.9902 -3.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8556 -3.6132 -4.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4802 -6.3601 -3.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2273 -6.4295 -2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4582 -5.9879 -3.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0247 -8.3737 -2.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3709 -7.1866 -5.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5913 -7.0045 -5.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1068 -5.2633 -6.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8319 -5.6395 -8.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4041 -8.4750 -10.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8491 -8.3168 -10.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9202 -8.8573 -8.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0012007 (Ganglioside GT1c (d18:1/12:0))HEADER PROTEIN 19-JUL-19 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUL-19 0 HETATM 1 C UNK 0 -19.602 -32.135 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -18.411 -31.158 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -18.662 -29.639 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -17.472 -28.662 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -17.722 -27.142 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -16.532 -26.166 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -16.782 -24.646 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -15.592 -23.670 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -15.842 -22.150 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -14.652 -21.173 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -14.903 -19.654 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -13.712 -18.678 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -13.963 -17.158 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -12.772 -16.182 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -13.023 -14.662 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -14.464 -14.120 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -15.654 -15.096 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -14.715 -12.600 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -15.880 -11.589 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -16.493 -10.157 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -17.952 -9.560 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -18.162 -8.035 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -19.589 -7.454 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -19.349 -5.879 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -18.697 -4.467 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -20.805 -8.399 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -22.249 -7.801 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -23.438 -8.822 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -23.194 -10.342 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -24.388 -11.314 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -23.351 -12.536 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -22.273 -13.663 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -25.827 -10.765 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -26.770 -11.849 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -27.138 -13.502 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -25.339 -13.806 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -25.094 -15.326 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -23.695 -16.101 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -22.538 -17.175 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -26.289 -16.298 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -25.467 -17.667 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -27.727 -15.749 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -27.414 -17.356 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -28.678 -18.241 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -30.076 -17.596 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -31.334 -18.485 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -32.732 -17.840 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -33.990 -18.728 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -31.193 -20.018 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -32.451 -20.907 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -29.795 -20.663 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -29.654 -22.197 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -28.537 -19.775 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -27.413 -20.948 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -27.972 -14.229 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -29.856 -13.835 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -31.395 -14.016 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -32.706 -14.774 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -32.914 -14.204 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -26.072 -9.245 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -27.539 -8.669 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -28.705 -9.668 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -27.540 -10.676 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -27.831 -12.188 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -26.186 -12.683 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -29.286 -12.692 0.000 0.00 0.00 C+0 HETATM 67 N UNK 0 -29.083 -14.330 0.000 0.00 0.00 N+0 HETATM 68 C UNK 0 -28.851 -15.797 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -30.395 -16.120 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -27.170 -15.031 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -30.450 -11.685 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -30.159 -10.173 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 -31.852 -10.981 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -32.700 -12.324 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 -33.232 -10.258 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -32.511 -8.816 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -32.285 -7.285 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 -34.366 -11.392 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -35.688 -10.679 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -36.438 -9.334 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -37.978 -9.310 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -38.495 -7.833 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -38.768 -10.632 0.000 0.00 0.00 C+0 HETATM 84 N UNK 0 -40.255 -9.964 0.000 0.00 0.00 N+0 HETATM 85 C UNK 0 -41.587 -9.070 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -41.745 -7.507 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -43.101 -9.481 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -38.018 -11.977 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -36.478 -12.001 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 -39.250 -13.067 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 -40.845 -12.849 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 -38.805 -14.643 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -40.261 -15.272 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -41.828 -15.644 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -37.172 -15.027 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 -35.770 -16.012 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -34.605 -17.020 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -34.896 -18.532 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 -33.948 -19.804 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 -36.351 -19.037 0.000 0.00 0.00 C+0 HETATM 101 N UNK 0 -36.038 -20.652 0.000 0.00 0.00 N+0 HETATM 102 C UNK 0 -35.394 -22.133 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 -33.956 -22.768 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 -35.992 -23.584 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 -37.515 -18.029 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 -37.224 -16.517 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 -38.891 -18.967 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 -40.264 -18.111 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 -39.674 -20.431 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 -38.910 -21.801 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 -41.038 -21.217 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 -42.122 -22.329 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 -34.500 -15.119 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 -35.256 -13.783 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 -33.323 -16.255 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 -35.069 -9.054 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 -34.640 -7.825 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 -34.986 -7.389 0.000 0.00 0.00 O+0 HETATM 119 C UNK 0 -29.156 -8.002 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 -30.183 -6.807 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 -28.373 -6.616 0.000 0.00 0.00 O+0 HETATM 122 C UNK 0 -24.877 -8.273 0.000 0.00 0.00 C+0 HETATM 123 O UNK 0 -24.941 -6.699 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 -20.595 -9.924 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 -20.974 -11.500 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 -19.168 -10.505 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 -18.819 -12.049 0.000 0.00 0.00 O+0 HETATM 128 N UNK 0 -13.470 -11.579 0.000 0.00 0.00 N+0 HETATM 129 C UNK 0 -12.032 -12.097 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 -11.529 -13.552 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 -10.981 -10.885 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 -9.664 -11.681 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 -8.516 -10.564 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 -7.005 -10.873 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 -5.544 -10.211 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 -4.228 -11.018 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 -3.014 -9.982 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 -1.407 -10.073 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 -0.048 -9.337 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 1.315 -10.157 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 2.662 -9.410 0.000 0.00 0.00 C+0 HETATM 142 H UNK 0 -16.291 -14.461 0.000 0.00 0.00 H+0 HETATM 143 H UNK 0 -14.582 -10.896 0.000 0.00 0.00 H+0 HETATM 144 H UNK 0 -19.272 -8.594 0.000 0.00 0.00 H+0 HETATM 145 H UNK 0 -20.608 -6.008 0.000 0.00 0.00 H+0 HETATM 146 H UNK 0 -21.584 -7.002 0.000 0.00 0.00 H+0 HETATM 147 H UNK 0 -22.298 -9.749 0.000 0.00 0.00 H+0 HETATM 148 H UNK 0 -23.953 -9.520 0.000 0.00 0.00 H+0 HETATM 149 H UNK 0 -24.155 -11.982 0.000 0.00 0.00 H+0 HETATM 150 H UNK 0 -28.215 -11.689 0.000 0.00 0.00 H+0 HETATM 151 H UNK 0 -24.602 -16.859 0.000 0.00 0.00 H+0 HETATM 152 H UNK 0 -26.174 -18.331 0.000 0.00 0.00 H+0 HETATM 153 H UNK 0 -28.065 -16.804 0.000 0.00 0.00 H+0 HETATM 154 H UNK 0 -27.113 -19.331 0.000 0.00 0.00 H+0 HETATM 155 H UNK 0 -31.820 -19.374 0.000 0.00 0.00 H+0 HETATM 156 H UNK 0 -31.348 -21.634 0.000 0.00 0.00 H+0 HETATM 157 H UNK 0 -28.691 -22.339 0.000 0.00 0.00 H+0 HETATM 158 H UNK 0 -27.763 -21.694 0.000 0.00 0.00 H+0 HETATM 159 H UNK 0 -28.370 -13.016 0.000 0.00 0.00 H+0 HETATM 160 H UNK 0 -26.082 -7.200 0.000 0.00 0.00 H+0 HETATM 161 H UNK 0 -29.340 -11.728 0.000 0.00 0.00 H+0 HETATM 162 H UNK 0 -29.998 -10.874 0.000 0.00 0.00 H+0 HETATM 163 H UNK 0 -33.378 -11.655 0.000 0.00 0.00 H+0 HETATM 164 H UNK 0 -34.813 -10.290 0.000 0.00 0.00 H+0 HETATM 165 H UNK 0 -39.400 -8.581 0.000 0.00 0.00 H+0 HETATM 166 H UNK 0 -40.380 -11.403 0.000 0.00 0.00 H+0 HETATM 167 H UNK 0 -39.266 -11.539 0.000 0.00 0.00 H+0 HETATM 168 H UNK 0 -40.988 -15.056 0.000 0.00 0.00 H+0 HETATM 169 H UNK 0 -35.385 -20.076 0.000 0.00 0.00 H+0 HETATM 170 H UNK 0 -38.115 -19.723 0.000 0.00 0.00 H+0 HETATM 171 H UNK 0 -38.507 -17.091 0.000 0.00 0.00 H+0 HETATM 172 H UNK 0 -39.970 -22.307 0.000 0.00 0.00 H+0 HETATM 173 H UNK 0 -26.247 -8.076 0.000 0.00 0.00 H+0 HETATM 174 H UNK 0 -19.718 -11.471 0.000 0.00 0.00 H+0 HETATM 175 H UNK 0 -17.684 -10.549 0.000 0.00 0.00 H+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 18 142 CONECT 17 16 CONECT 18 16 19 128 143 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 126 144 CONECT 22 21 23 CONECT 23 22 24 26 145 CONECT 24 23 25 CONECT 25 24 CONECT 26 23 27 124 146 CONECT 27 26 28 CONECT 28 27 29 122 147 CONECT 29 28 30 CONECT 30 29 31 33 148 CONECT 31 30 32 CONECT 32 31 CONECT 33 30 34 60 149 CONECT 34 33 35 CONECT 35 34 36 55 150 CONECT 36 35 37 CONECT 37 36 38 40 151 CONECT 38 37 39 CONECT 39 38 CONECT 40 37 41 42 152 CONECT 41 40 CONECT 42 40 43 55 153 CONECT 43 42 44 CONECT 44 43 45 53 154 CONECT 45 44 46 CONECT 46 45 47 49 155 CONECT 47 46 48 CONECT 48 47 CONECT 49 46 50 51 156 CONECT 50 49 CONECT 51 49 52 53 157 CONECT 52 51 CONECT 53 51 44 54 158 CONECT 54 53 CONECT 55 42 35 56 159 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 CONECT 60 33 61 122 160 CONECT 61 60 62 CONECT 62 61 63 72 119 CONECT 63 62 64 CONECT 64 63 65 66 161 CONECT 65 64 CONECT 66 64 67 71 162 CONECT 67 66 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 CONECT 71 66 72 73 CONECT 72 71 62 CONECT 73 71 74 75 163 CONECT 74 73 CONECT 75 73 76 78 164 CONECT 76 75 77 CONECT 77 76 CONECT 78 75 79 CONECT 79 78 80 89 116 CONECT 80 79 81 CONECT 81 80 82 83 165 CONECT 82 81 CONECT 83 81 84 88 166 CONECT 84 83 85 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 CONECT 88 83 89 90 CONECT 89 88 79 CONECT 90 88 91 92 167 CONECT 91 90 CONECT 92 90 93 95 168 CONECT 93 92 94 CONECT 94 93 CONECT 95 92 96 CONECT 96 95 97 106 113 CONECT 97 96 98 CONECT 98 97 99 100 169 CONECT 99 98 CONECT 100 98 101 105 170 CONECT 101 100 102 CONECT 102 101 103 104 CONECT 103 102 CONECT 104 102 CONECT 105 100 106 107 CONECT 106 105 96 CONECT 107 105 108 109 171 CONECT 108 107 CONECT 109 107 110 111 172 CONECT 110 109 CONECT 111 109 112 CONECT 112 111 CONECT 113 96 114 115 CONECT 114 113 CONECT 115 113 CONECT 116 79 117 118 CONECT 117 116 CONECT 118 116 CONECT 119 62 120 121 CONECT 120 119 CONECT 121 119 CONECT 122 60 28 123 173 CONECT 123 122 CONECT 124 26 125 126 174 CONECT 125 124 CONECT 126 124 21 127 175 CONECT 127 126 CONECT 128 18 129 CONECT 129 128 130 131 CONECT 130 129 CONECT 131 129 132 CONECT 132 131 133 CONECT 133 132 134 CONECT 134 133 135 CONECT 135 134 136 CONECT 136 135 137 CONECT 137 136 138 CONECT 138 137 139 CONECT 139 138 140 CONECT 140 139 141 CONECT 141 140 CONECT 142 16 CONECT 143 18 CONECT 144 21 CONECT 145 23 CONECT 146 26 CONECT 147 28 CONECT 148 30 CONECT 149 33 CONECT 150 35 CONECT 151 37 CONECT 152 40 CONECT 153 42 CONECT 154 44 CONECT 155 46 CONECT 156 49 CONECT 157 51 CONECT 158 53 CONECT 159 55 CONECT 160 60 CONECT 161 64 CONECT 162 66 CONECT 163 73 CONECT 164 75 CONECT 165 81 CONECT 166 83 CONECT 167 90 CONECT 168 92 CONECT 169 98 CONECT 170 100 CONECT 171 107 CONECT 172 109 CONECT 173 122 CONECT 174 124 CONECT 175 126 MASTER 0 0 0 0 0 0 0 0 175 0 362 0 END 3D PDB for HMDB0012007 (Ganglioside GT1c (d18:1/12:0))COMPND HMDB0012007 HETATM 1 C1 UNL 1 -0.218 -6.131 -2.284 1.00 0.00 C HETATM 2 C2 UNL 1 -0.690 -4.783 -1.758 1.00 0.00 C HETATM 3 C3 UNL 1 -1.020 -4.873 -0.310 1.00 0.00 C HETATM 4 C4 UNL 1 -1.476 -3.597 0.301 1.00 0.00 C HETATM 5 C5 UNL 1 -0.403 -2.520 0.168 1.00 0.00 C HETATM 6 C6 UNL 1 -0.823 -1.256 0.832 1.00 0.00 C HETATM 7 C7 UNL 1 0.317 -0.213 0.753 1.00 0.00 C HETATM 8 C8 UNL 1 -0.177 0.973 1.531 1.00 0.00 C HETATM 9 C9 UNL 1 0.818 2.113 1.656 1.00 0.00 C HETATM 10 C10 UNL 1 2.107 1.653 2.244 1.00 0.00 C HETATM 11 C11 UNL 1 3.049 2.791 2.517 1.00 0.00 C HETATM 12 C12 UNL 1 2.506 3.739 3.560 1.00 0.00 C HETATM 13 C13 UNL 1 3.510 4.787 3.965 1.00 0.00 C HETATM 14 C14 UNL 1 4.681 4.236 4.697 1.00 0.00 C HETATM 15 C15 UNL 1 4.857 2.996 5.077 1.00 0.00 C HETATM 16 C16 UNL 1 6.015 2.415 5.802 1.00 0.00 C HETATM 17 O1 UNL 1 5.621 1.744 6.930 1.00 0.00 O HETATM 18 C17 UNL 1 6.670 1.339 4.779 1.00 0.00 C HETATM 19 C18 UNL 1 7.256 2.189 3.770 1.00 0.00 C HETATM 20 O2 UNL 1 7.779 1.899 2.590 1.00 0.00 O HETATM 21 C19 UNL 1 7.056 1.399 1.557 1.00 0.00 C HETATM 22 O3 UNL 1 7.563 0.498 0.719 1.00 0.00 O HETATM 23 C20 UNL 1 7.329 0.566 -0.641 1.00 0.00 C HETATM 24 C21 UNL 1 8.580 0.914 -1.448 1.00 0.00 C HETATM 25 O4 UNL 1 9.572 -0.083 -1.235 1.00 0.00 O HETATM 26 C22 UNL 1 6.067 1.121 -1.128 1.00 0.00 C HETATM 27 O5 UNL 1 5.113 0.212 -1.462 1.00 0.00 O HETATM 28 C23 UNL 1 4.058 0.475 -2.201 1.00 0.00 C HETATM 29 O6 UNL 1 2.888 -0.083 -1.663 1.00 0.00 O HETATM 30 C24 UNL 1 2.749 -1.446 -1.977 1.00 0.00 C HETATM 31 C25 UNL 1 3.856 -2.274 -1.461 1.00 0.00 C HETATM 32 O7 UNL 1 3.998 -2.103 -0.049 1.00 0.00 O HETATM 33 C26 UNL 1 2.500 -1.621 -3.516 1.00 0.00 C HETATM 34 O8 UNL 1 3.452 -2.405 -4.069 1.00 0.00 O HETATM 35 C27 UNL 1 2.961 -3.580 -4.715 1.00 0.00 C HETATM 36 O9 UNL 1 3.391 -4.572 -3.858 1.00 0.00 O HETATM 37 C28 UNL 1 3.435 -5.847 -4.185 1.00 0.00 C HETATM 38 C29 UNL 1 4.500 -6.543 -3.320 1.00 0.00 C HETATM 39 O10 UNL 1 4.603 -7.891 -3.604 1.00 0.00 O HETATM 40 C30 UNL 1 3.787 -6.183 -5.602 1.00 0.00 C HETATM 41 O11 UNL 1 5.172 -6.120 -5.735 1.00 0.00 O HETATM 42 C31 UNL 1 3.192 -5.167 -6.569 1.00 0.00 C HETATM 43 O12 UNL 1 3.741 -5.358 -7.826 1.00 0.00 O HETATM 44 C32 UNL 1 2.865 -5.699 -8.823 1.00 0.00 C HETATM 45 O13 UNL 1 2.959 -7.064 -9.079 1.00 0.00 O HETATM 46 C33 UNL 1 3.838 -7.486 -10.015 1.00 0.00 C HETATM 47 C34 UNL 1 5.167 -7.958 -9.402 1.00 0.00 C HETATM 48 O14 UNL 1 5.794 -6.967 -8.698 1.00 0.00 O HETATM 49 C35 UNL 1 4.017 -6.668 -11.242 1.00 0.00 C HETATM 50 O15 UNL 1 5.135 -7.051 -11.936 1.00 0.00 O HETATM 51 C36 UNL 1 3.954 -5.181 -11.007 1.00 0.00 C HETATM 52 O16 UNL 1 5.163 -4.635 -10.584 1.00 0.00 O HETATM 53 C37 UNL 1 2.827 -4.868 -10.043 1.00 0.00 C HETATM 54 O17 UNL 1 1.623 -5.183 -10.725 1.00 0.00 O HETATM 55 C38 UNL 1 3.579 -3.799 -6.058 1.00 0.00 C HETATM 56 C39 UNL 1 3.223 -2.736 -7.074 1.00 0.00 C HETATM 57 C40 UNL 1 1.803 -2.652 -7.363 1.00 0.00 C HETATM 58 C41 UNL 1 1.310 -1.745 -8.428 1.00 0.00 C HETATM 59 O18 UNL 1 0.906 -3.293 -6.788 1.00 0.00 O HETATM 60 C42 UNL 1 2.551 -0.150 -3.965 1.00 0.00 C HETATM 61 O19 UNL 1 2.029 0.250 -5.105 1.00 0.00 O HETATM 62 C43 UNL 1 0.866 1.086 -5.019 1.00 0.00 C HETATM 63 C44 UNL 1 0.603 1.516 -6.390 1.00 0.00 C HETATM 64 O20 UNL 1 -0.447 2.120 -6.687 1.00 0.00 O HETATM 65 O21 UNL 1 1.500 1.278 -7.400 1.00 0.00 O HETATM 66 C45 UNL 1 1.161 2.302 -4.164 1.00 0.00 C HETATM 67 C46 UNL 1 -0.035 3.183 -4.165 1.00 0.00 C HETATM 68 O22 UNL 1 0.150 4.284 -3.297 1.00 0.00 O HETATM 69 C47 UNL 1 -1.217 2.352 -3.515 1.00 0.00 C HETATM 70 N1 UNL 1 -2.304 3.295 -3.775 1.00 0.00 N HETATM 71 C48 UNL 1 -2.563 4.349 -2.891 1.00 0.00 C HETATM 72 C49 UNL 1 -3.658 5.354 -3.136 1.00 0.00 C HETATM 73 O23 UNL 1 -1.896 4.522 -1.844 1.00 0.00 O HETATM 74 C50 UNL 1 -1.358 1.072 -4.163 1.00 0.00 C HETATM 75 C51 UNL 1 -2.103 -0.064 -3.549 1.00 0.00 C HETATM 76 O24 UNL 1 -1.972 -0.990 -4.748 1.00 0.00 O HETATM 77 C52 UNL 1 -3.528 -0.104 -3.217 1.00 0.00 C HETATM 78 C53 UNL 1 -3.902 -1.631 -3.446 1.00 0.00 C HETATM 79 O25 UNL 1 -3.283 -2.431 -2.545 1.00 0.00 O HETATM 80 O26 UNL 1 -3.881 0.281 -2.003 1.00 0.00 O HETATM 81 C54 UNL 1 -4.985 0.872 -1.557 1.00 0.00 C HETATM 82 C55 UNL 1 -6.115 -0.150 -1.521 1.00 0.00 C HETATM 83 O27 UNL 1 -5.845 -1.344 -1.407 1.00 0.00 O HETATM 84 O28 UNL 1 -7.439 0.195 -1.615 1.00 0.00 O HETATM 85 C56 UNL 1 -5.467 2.184 -1.973 1.00 0.00 C HETATM 86 C57 UNL 1 -5.700 3.206 -0.895 1.00 0.00 C HETATM 87 O29 UNL 1 -4.493 3.797 -0.452 1.00 0.00 O HETATM 88 C58 UNL 1 -6.328 2.616 0.316 1.00 0.00 C HETATM 89 N2 UNL 1 -7.744 2.662 0.429 1.00 0.00 N HETATM 90 C59 UNL 1 -8.439 3.354 1.461 1.00 0.00 C HETATM 91 C60 UNL 1 -9.916 3.351 1.523 1.00 0.00 C HETATM 92 O30 UNL 1 -7.794 3.970 2.327 1.00 0.00 O HETATM 93 C61 UNL 1 -5.827 1.198 0.621 1.00 0.00 C HETATM 94 C62 UNL 1 -5.466 1.221 2.081 1.00 0.00 C HETATM 95 O31 UNL 1 -4.469 2.162 2.317 1.00 0.00 O HETATM 96 C63 UNL 1 -5.244 -0.085 2.799 1.00 0.00 C HETATM 97 C64 UNL 1 -3.917 -0.703 2.346 1.00 0.00 C HETATM 98 O32 UNL 1 -4.134 -1.130 1.045 1.00 0.00 O HETATM 99 O33 UNL 1 -5.191 0.237 4.128 1.00 0.00 O HETATM 100 C65 UNL 1 -6.067 -0.244 5.025 1.00 0.00 C HETATM 101 C66 UNL 1 -6.038 -1.709 5.286 1.00 0.00 C HETATM 102 O34 UNL 1 -6.792 -2.265 6.128 1.00 0.00 O HETATM 103 O35 UNL 1 -5.176 -2.525 4.610 1.00 0.00 O HETATM 104 C67 UNL 1 -7.505 0.135 4.866 1.00 0.00 C HETATM 105 C68 UNL 1 -8.303 0.135 6.170 1.00 0.00 C HETATM 106 O36 UNL 1 -9.568 0.664 5.786 1.00 0.00 O HETATM 107 C69 UNL 1 -7.663 1.054 7.188 1.00 0.00 C HETATM 108 N3 UNL 1 -7.341 0.297 8.368 1.00 0.00 N HETATM 109 C70 UNL 1 -7.783 0.642 9.667 1.00 0.00 C HETATM 110 C71 UNL 1 -7.408 -0.197 10.857 1.00 0.00 C HETATM 111 O37 UNL 1 -8.493 1.639 9.910 1.00 0.00 O HETATM 112 C72 UNL 1 -6.349 1.497 6.560 1.00 0.00 C HETATM 113 C73 UNL 1 -5.541 2.341 7.525 1.00 0.00 C HETATM 114 O38 UNL 1 -5.272 1.724 8.721 1.00 0.00 O HETATM 115 C74 UNL 1 -6.231 3.656 7.796 1.00 0.00 C HETATM 116 O39 UNL 1 -6.549 4.341 6.614 1.00 0.00 O HETATM 117 C75 UNL 1 -5.306 4.569 8.579 1.00 0.00 C HETATM 118 O40 UNL 1 -4.886 4.042 9.778 1.00 0.00 O HETATM 119 O41 UNL 1 -5.659 0.328 6.283 1.00 0.00 O HETATM 120 O42 UNL 1 -4.717 1.001 -0.132 1.00 0.00 O HETATM 121 O43 UNL 1 -0.120 0.432 -4.433 1.00 0.00 O HETATM 122 C76 UNL 1 4.044 0.157 -3.707 1.00 0.00 C HETATM 123 O44 UNL 1 4.481 1.201 -4.483 1.00 0.00 O HETATM 124 C77 UNL 1 5.431 2.085 -0.034 1.00 0.00 C HETATM 125 O45 UNL 1 4.669 3.043 -0.649 1.00 0.00 O HETATM 126 C78 UNL 1 6.632 2.640 0.657 1.00 0.00 C HETATM 127 O46 UNL 1 6.253 3.692 1.462 1.00 0.00 O HETATM 128 N4 UNL 1 5.546 0.516 4.540 1.00 0.00 N HETATM 129 C79 UNL 1 5.187 -0.564 5.421 1.00 0.00 C HETATM 130 O47 UNL 1 5.902 -0.781 6.405 1.00 0.00 O HETATM 131 C80 UNL 1 3.993 -1.396 5.182 1.00 0.00 C HETATM 132 C81 UNL 1 3.531 -2.034 6.487 1.00 0.00 C HETATM 133 C82 UNL 1 2.239 -2.815 6.244 1.00 0.00 C HETATM 134 C83 UNL 1 1.220 -1.870 5.633 1.00 0.00 C HETATM 135 C84 UNL 1 0.974 -0.637 6.467 1.00 0.00 C HETATM 136 C85 UNL 1 0.044 0.247 5.649 1.00 0.00 C HETATM 137 C86 UNL 1 -0.161 1.541 6.377 1.00 0.00 C HETATM 138 C87 UNL 1 -0.985 2.510 5.545 1.00 0.00 C HETATM 139 C88 UNL 1 -1.167 3.800 6.282 1.00 0.00 C HETATM 140 C89 UNL 1 -1.914 4.818 5.474 1.00 0.00 C HETATM 141 C90 UNL 1 -3.293 4.417 5.047 1.00 0.00 C HETATM 142 H1 UNL 1 -1.019 -6.893 -2.240 1.00 0.00 H HETATM 143 H2 UNL 1 0.651 -6.523 -1.737 1.00 0.00 H HETATM 144 H3 UNL 1 0.078 -5.976 -3.358 1.00 0.00 H HETATM 145 H4 UNL 1 0.087 -4.048 -1.998 1.00 0.00 H HETATM 146 H5 UNL 1 -1.645 -4.591 -2.305 1.00 0.00 H HETATM 147 H6 UNL 1 -1.871 -5.611 -0.220 1.00 0.00 H HETATM 148 H7 UNL 1 -0.194 -5.340 0.275 1.00 0.00 H HETATM 149 H8 UNL 1 -1.566 -3.785 1.410 1.00 0.00 H HETATM 150 H9 UNL 1 -2.458 -3.280 -0.057 1.00 0.00 H HETATM 151 H10 UNL 1 -0.238 -2.365 -0.932 1.00 0.00 H HETATM 152 H11 UNL 1 0.508 -2.902 0.617 1.00 0.00 H HETATM 153 H12 UNL 1 -1.128 -1.423 1.856 1.00 0.00 H HETATM 154 H13 UNL 1 -1.658 -0.750 0.286 1.00 0.00 H HETATM 155 H14 UNL 1 0.489 0.031 -0.296 1.00 0.00 H HETATM 156 H15 UNL 1 1.208 -0.618 1.249 1.00 0.00 H HETATM 157 H16 UNL 1 -0.582 0.763 2.513 1.00 0.00 H HETATM 158 H17 UNL 1 -1.066 1.356 0.934 1.00 0.00 H HETATM 159 H18 UNL 1 0.328 2.902 2.261 1.00 0.00 H HETATM 160 H19 UNL 1 0.993 2.511 0.660 1.00 0.00 H HETATM 161 H20 UNL 1 2.018 1.072 3.186 1.00 0.00 H HETATM 162 H21 UNL 1 2.594 0.915 1.534 1.00 0.00 H HETATM 163 H22 UNL 1 3.131 3.404 1.527 1.00 0.00 H HETATM 164 H23 UNL 1 4.048 2.497 2.716 1.00 0.00 H HETATM 165 H24 UNL 1 2.184 3.117 4.406 1.00 0.00 H HETATM 166 H25 UNL 1 1.600 4.239 3.157 1.00 0.00 H HETATM 167 H26 UNL 1 3.794 5.403 3.084 1.00 0.00 H HETATM 168 H27 UNL 1 3.016 5.492 4.678 1.00 0.00 H HETATM 169 H28 UNL 1 5.470 4.950 4.941 1.00 0.00 H HETATM 170 H29 UNL 1 4.034 2.284 4.877 1.00 0.00 H HETATM 171 H30 UNL 1 6.802 3.138 5.943 1.00 0.00 H HETATM 172 H31 UNL 1 6.265 1.657 7.647 1.00 0.00 H HETATM 173 H32 UNL 1 7.400 0.861 5.502 1.00 0.00 H HETATM 174 H33 UNL 1 6.499 3.077 3.660 1.00 0.00 H HETATM 175 H34 UNL 1 8.121 2.796 4.308 1.00 0.00 H HETATM 176 H35 UNL 1 6.056 1.104 1.927 1.00 0.00 H HETATM 177 H36 UNL 1 7.240 -0.578 -0.887 1.00 0.00 H HETATM 178 H37 UNL 1 9.084 1.839 -1.118 1.00 0.00 H HETATM 179 H38 UNL 1 8.366 0.874 -2.534 1.00 0.00 H HETATM 180 H39 UNL 1 10.189 -0.036 -1.980 1.00 0.00 H HETATM 181 H40 UNL 1 6.135 1.878 -1.911 1.00 0.00 H HETATM 182 H41 UNL 1 3.941 1.602 -2.271 1.00 0.00 H HETATM 183 H42 UNL 1 1.819 -1.765 -1.506 1.00 0.00 H HETATM 184 H43 UNL 1 3.734 -3.365 -1.649 1.00 0.00 H HETATM 185 H44 UNL 1 4.817 -1.982 -1.884 1.00 0.00 H HETATM 186 H45 UNL 1 3.062 -2.163 0.299 1.00 0.00 H HETATM 187 H46 UNL 1 1.505 -1.990 -3.693 1.00 0.00 H HETATM 188 H47 UNL 1 1.856 -3.613 -4.696 1.00 0.00 H HETATM 189 H48 UNL 1 2.480 -6.360 -3.883 1.00 0.00 H HETATM 190 H49 UNL 1 4.227 -6.430 -2.230 1.00 0.00 H HETATM 191 H50 UNL 1 5.458 -5.988 -3.411 1.00 0.00 H HETATM 192 H51 UNL 1 4.025 -8.374 -2.963 1.00 0.00 H HETATM 193 H52 UNL 1 3.371 -7.187 -5.815 1.00 0.00 H HETATM 194 H53 UNL 1 5.591 -7.004 -5.901 1.00 0.00 H HETATM 195 H54 UNL 1 2.107 -5.263 -6.542 1.00 0.00 H HETATM 196 H55 UNL 1 1.832 -5.640 -8.342 1.00 0.00 H HETATM 197 H56 UNL 1 3.404 -8.475 -10.399 1.00 0.00 H HETATM 198 H57 UNL 1 5.849 -8.317 -10.195 1.00 0.00 H HETATM 199 H58 UNL 1 4.920 -8.857 -8.778 1.00 0.00 H HETATM 200 H59 UNL 1 6.763 -7.097 -8.585 1.00 0.00 H HETATM 201 H60 UNL 1 3.144 -6.887 -11.935 1.00 0.00 H HETATM 202 H61 UNL 1 5.993 -6.804 -11.553 1.00 0.00 H HETATM 203 H62 UNL 1 3.700 -4.693 -11.967 1.00 0.00 H HETATM 204 H63 UNL 1 5.828 -4.736 -11.311 1.00 0.00 H HETATM 205 H64 UNL 1 2.804 -3.811 -9.853 1.00 0.00 H HETATM 206 H65 UNL 1 1.450 -6.150 -10.602 1.00 0.00 H HETATM 207 H66 UNL 1 4.677 -3.801 -5.949 1.00 0.00 H HETATM 208 H67 UNL 1 3.805 -2.924 -7.980 1.00 0.00 H HETATM 209 H68 UNL 1 3.647 -1.779 -6.649 1.00 0.00 H HETATM 210 H69 UNL 1 2.093 -1.021 -8.747 1.00 0.00 H HETATM 211 H70 UNL 1 1.024 -2.314 -9.355 1.00 0.00 H HETATM 212 H71 UNL 1 0.436 -1.144 -8.108 1.00 0.00 H HETATM 213 H72 UNL 1 1.998 0.342 -3.099 1.00 0.00 H HETATM 214 H73 UNL 1 2.505 1.260 -7.322 1.00 0.00 H HETATM 215 H74 UNL 1 2.101 2.819 -4.441 1.00 0.00 H HETATM 216 H75 UNL 1 1.211 1.952 -3.088 1.00 0.00 H HETATM 217 H76 UNL 1 -0.372 3.584 -5.112 1.00 0.00 H HETATM 218 H77 UNL 1 0.758 4.011 -2.566 1.00 0.00 H HETATM 219 H78 UNL 1 -0.915 2.308 -2.470 1.00 0.00 H HETATM 220 H79 UNL 1 -2.869 3.157 -4.626 1.00 0.00 H HETATM 221 H80 UNL 1 -4.527 4.909 -3.642 1.00 0.00 H HETATM 222 H81 UNL 1 -3.977 5.813 -2.183 1.00 0.00 H HETATM 223 H82 UNL 1 -3.303 6.200 -3.758 1.00 0.00 H HETATM 224 H83 UNL 1 -1.863 1.221 -5.186 1.00 0.00 H HETATM 225 H84 UNL 1 -1.441 -0.603 -2.850 1.00 0.00 H HETATM 226 H85 UNL 1 -2.348 -0.461 -5.470 1.00 0.00 H HETATM 227 H86 UNL 1 -4.191 0.311 -4.051 1.00 0.00 H HETATM 228 H87 UNL 1 -3.398 -1.850 -4.439 1.00 0.00 H HETATM 229 H88 UNL 1 -4.944 -1.755 -3.672 1.00 0.00 H HETATM 230 H89 UNL 1 -3.813 -3.264 -2.436 1.00 0.00 H HETATM 231 H90 UNL 1 -8.030 -0.317 -2.246 1.00 0.00 H HETATM 232 H91 UNL 1 -4.860 2.688 -2.757 1.00 0.00 H HETATM 233 H92 UNL 1 -6.527 2.020 -2.399 1.00 0.00 H HETATM 234 H93 UNL 1 -6.392 3.997 -1.272 1.00 0.00 H HETATM 235 H94 UNL 1 -4.790 4.495 0.207 1.00 0.00 H HETATM 236 H95 UNL 1 -5.967 3.296 1.178 1.00 0.00 H HETATM 237 H96 UNL 1 -8.347 2.188 -0.267 1.00 0.00 H HETATM 238 H97 UNL 1 -10.300 2.359 1.923 1.00 0.00 H HETATM 239 H98 UNL 1 -10.386 3.419 0.524 1.00 0.00 H HETATM 240 H99 UNL 1 -10.309 4.105 2.245 1.00 0.00 H HETATM 241 HA0 UNL 1 -6.619 0.437 0.446 1.00 0.00 H HETATM 242 HA1 UNL 1 -6.375 1.687 2.609 1.00 0.00 H HETATM 243 HA2 UNL 1 -4.661 2.623 3.163 1.00 0.00 H HETATM 244 HA3 UNL 1 -6.086 -0.757 2.607 1.00 0.00 H HETATM 245 HA4 UNL 1 -3.521 -1.485 2.972 1.00 0.00 H HETATM 246 HA5 UNL 1 -3.119 0.109 2.361 1.00 0.00 H HETATM 247 HA6 UNL 1 -4.345 -2.089 0.983 1.00 0.00 H HETATM 248 HA7 UNL 1 -5.247 -3.511 4.610 1.00 0.00 H HETATM 249 HA8 UNL 1 -7.662 1.088 4.335 1.00 0.00 H HETATM 250 HA9 UNL 1 -7.977 -0.658 4.219 1.00 0.00 H HETATM 251 HB0 UNL 1 -8.479 -0.872 6.515 1.00 0.00 H HETATM 252 HB1 UNL 1 -9.886 1.289 6.504 1.00 0.00 H HETATM 253 HB2 UNL 1 -8.319 1.923 7.397 1.00 0.00 H HETATM 254 HB3 UNL 1 -6.749 -0.544 8.259 1.00 0.00 H HETATM 255 HB4 UNL 1 -6.593 0.366 11.378 1.00 0.00 H HETATM 256 HB5 UNL 1 -8.265 -0.325 11.534 1.00 0.00 H HETATM 257 HB6 UNL 1 -6.961 -1.159 10.537 1.00 0.00 H HETATM 258 HB7 UNL 1 -6.497 2.107 5.647 1.00 0.00 H HETATM 259 HB8 UNL 1 -4.581 2.559 7.033 1.00 0.00 H HETATM 260 HB9 UNL 1 -4.336 1.904 9.005 1.00 0.00 H HETATM 261 HC0 UNL 1 -7.130 3.517 8.425 1.00 0.00 H HETATM 262 HC1 UNL 1 -7.066 5.156 6.894 1.00 0.00 H HETATM 263 HC2 UNL 1 -5.766 5.577 8.716 1.00 0.00 H HETATM 264 HC3 UNL 1 -4.391 4.719 7.956 1.00 0.00 H HETATM 265 HC4 UNL 1 -3.940 4.304 9.948 1.00 0.00 H HETATM 266 HC5 UNL 1 4.671 -0.713 -3.909 1.00 0.00 H HETATM 267 HC6 UNL 1 4.354 2.067 -4.059 1.00 0.00 H HETATM 268 HC7 UNL 1 4.871 1.492 0.697 1.00 0.00 H HETATM 269 HC8 UNL 1 4.775 3.897 -0.181 1.00 0.00 H HETATM 270 HC9 UNL 1 7.458 2.972 0.056 1.00 0.00 H HETATM 271 HD0 UNL 1 7.055 4.260 1.710 1.00 0.00 H HETATM 272 HD1 UNL 1 4.913 0.644 3.743 1.00 0.00 H HETATM 273 HD2 UNL 1 3.212 -0.741 4.736 1.00 0.00 H HETATM 274 HD3 UNL 1 4.165 -2.235 4.468 1.00 0.00 H HETATM 275 HD4 UNL 1 4.283 -2.808 6.733 1.00 0.00 H HETATM 276 HD5 UNL 1 3.471 -1.335 7.312 1.00 0.00 H HETATM 277 HD6 UNL 1 2.450 -3.599 5.515 1.00 0.00 H HETATM 278 HD7 UNL 1 1.833 -3.256 7.162 1.00 0.00 H HETATM 279 HD8 UNL 1 1.465 -1.698 4.595 1.00 0.00 H HETATM 280 HD9 UNL 1 0.251 -2.435 5.645 1.00 0.00 H HETATM 281 HE0 UNL 1 1.875 -0.044 6.674 1.00 0.00 H HETATM 282 HE1 UNL 1 0.466 -0.956 7.396 1.00 0.00 H HETATM 283 HE2 UNL 1 0.342 0.319 4.613 1.00 0.00 H HETATM 284 HE3 UNL 1 -0.932 -0.339 5.642 1.00 0.00 H HETATM 285 HE4 UNL 1 -0.730 1.352 7.304 1.00 0.00 H HETATM 286 HE5 UNL 1 0.821 2.017 6.533 1.00 0.00 H HETATM 287 HE6 UNL 1 -1.947 2.074 5.305 1.00 0.00 H HETATM 288 HE7 UNL 1 -0.477 2.741 4.583 1.00 0.00 H HETATM 289 HE8 UNL 1 -1.567 3.678 7.307 1.00 0.00 H HETATM 290 HE9 UNL 1 -0.126 4.226 6.413 1.00 0.00 H HETATM 291 HF0 UNL 1 -1.335 5.111 4.550 1.00 0.00 H HETATM 292 HF1 UNL 1 -2.008 5.786 6.039 1.00 0.00 H HETATM 293 HF2 UNL 1 -3.485 3.345 5.112 1.00 0.00 H HETATM 294 HF3 UNL 1 -4.075 5.007 5.605 1.00 0.00 H HETATM 295 HF4 UNL 1 -3.455 4.741 3.974 1.00 0.00 H CONECT 1 2 142 143 144 CONECT 2 3 145 146 CONECT 3 4 147 148 CONECT 4 5 149 150 CONECT 5 6 151 152 CONECT 6 7 153 154 CONECT 7 8 155 156 CONECT 8 9 157 158 CONECT 9 10 159 160 CONECT 10 11 161 162 CONECT 11 12 163 164 CONECT 12 13 165 166 CONECT 13 14 167 168 CONECT 14 15 15 169 CONECT 15 16 170 CONECT 16 17 18 171 CONECT 17 172 CONECT 18 19 128 173 CONECT 19 20 174 175 CONECT 20 21 CONECT 21 22 126 176 CONECT 22 23 CONECT 23 24 26 177 CONECT 24 25 178 179 CONECT 25 180 CONECT 26 27 124 181 CONECT 27 28 CONECT 28 29 122 182 CONECT 29 30 CONECT 30 31 33 183 CONECT 31 32 184 185 CONECT 32 186 CONECT 33 34 60 187 CONECT 34 35 CONECT 35 36 55 188 CONECT 36 37 CONECT 37 38 40 189 CONECT 38 39 190 191 CONECT 39 192 CONECT 40 41 42 193 CONECT 41 194 CONECT 42 43 55 195 CONECT 43 44 CONECT 44 45 53 196 CONECT 45 46 CONECT 46 47 49 197 CONECT 47 48 198 199 CONECT 48 200 CONECT 49 50 51 201 CONECT 50 202 CONECT 51 52 53 203 CONECT 52 204 CONECT 53 54 205 CONECT 54 206 CONECT 55 56 207 CONECT 56 57 208 209 CONECT 57 58 59 59 CONECT 58 210 211 212 CONECT 60 61 122 213 CONECT 61 62 CONECT 62 63 66 121 CONECT 63 64 64 65 CONECT 65 214 CONECT 66 67 215 216 CONECT 67 68 69 217 CONECT 68 218 CONECT 69 70 74 219 CONECT 70 71 220 CONECT 71 72 73 73 CONECT 72 221 222 223 CONECT 74 75 121 224 CONECT 75 76 77 225 CONECT 76 226 CONECT 77 78 80 227 CONECT 78 79 228 229 CONECT 79 230 CONECT 80 81 CONECT 81 82 85 120 CONECT 82 83 83 84 CONECT 84 231 CONECT 85 86 232 233 CONECT 86 87 88 234 CONECT 87 235 CONECT 88 89 93 236 CONECT 89 90 237 CONECT 90 91 92 92 CONECT 91 238 239 240 CONECT 93 94 120 241 CONECT 94 95 96 242 CONECT 95 243 CONECT 96 97 99 244 CONECT 97 98 245 246 CONECT 98 247 CONECT 99 100 CONECT 100 101 104 119 CONECT 101 102 102 103 CONECT 103 248 CONECT 104 105 249 250 CONECT 105 106 107 251 CONECT 106 252 CONECT 107 108 112 253 CONECT 108 109 254 CONECT 109 110 111 111 CONECT 110 255 256 257 CONECT 112 113 119 258 CONECT 113 114 115 259 CONECT 114 260 CONECT 115 116 117 261 CONECT 116 262 CONECT 117 118 263 264 CONECT 118 265 CONECT 122 123 266 CONECT 123 267 CONECT 124 125 126 268 CONECT 125 269 CONECT 126 127 270 CONECT 127 271 CONECT 128 129 272 CONECT 129 130 130 131 CONECT 131 132 273 274 CONECT 132 133 275 276 CONECT 133 134 277 278 CONECT 134 135 279 280 CONECT 135 136 281 282 CONECT 136 137 283 284 CONECT 137 138 285 286 CONECT 138 139 287 288 CONECT 139 140 289 290 CONECT 140 141 291 292 CONECT 141 293 294 295 END SMILES for HMDB0012007 (Ganglioside GT1c (d18:1/12:0))[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O INCHI for HMDB0012007 (Ganglioside GT1c (d18:1/12:0))InChI=1S/C90H154N4O47/c1-7-9-11-13-15-17-18-19-20-22-23-25-27-29-49(106)48(94-60(111)30-28-26-24-21-16-14-12-10-8-2)42-128-82-72(120)70(118)75(58(40-100)131-82)134-84-73(121)80(76(59(41-101)132-84)135-81-47(31-43(3)102)74(66(114)55(37-97)129-81)133-83-71(119)69(117)65(113)54(36-96)130-83)141-90(87(126)127)34-52(109)63(93-46(6)105)79(140-90)68(116)57(39-99)137-89(86(124)125)33-51(108)62(92-45(5)104)78(139-89)67(115)56(38-98)136-88(85(122)123)32-50(107)61(91-44(4)103)77(138-88)64(112)53(110)35-95/h27,29,47-59,61-84,95-101,106-110,112-121H,7-26,28,30-42H2,1-6H3,(H,91,103)(H,92,104)(H,93,105)(H,94,111)(H,122,123)(H,124,125)(H,126,127)/t47-,48+,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65+,66+,67-,68-,69+,70-,71-,72-,73-,74-,75-,76+,77?,78?,79?,80-,81+,82-,83+,84+,88-,89-,90+/m1/s1 3D Structure for HMDB0012007 (Ganglioside GT1c (d18:1/12:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C90H154N4O47 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2044.1844 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2042.978338182 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-dodecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-dodecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C90H154N4O47/c1-7-9-11-13-15-17-18-19-20-22-23-25-27-29-49(106)48(94-60(111)30-28-26-24-21-16-14-12-10-8-2)42-128-82-72(120)70(118)75(58(40-100)131-82)134-84-73(121)80(76(59(41-101)132-84)135-81-47(31-43(3)102)74(66(114)55(37-97)129-81)133-83-71(119)69(117)65(113)54(36-96)130-83)141-90(87(126)127)34-52(109)63(93-46(6)105)79(140-90)68(116)57(39-99)137-89(86(124)125)33-51(108)62(92-45(5)104)78(139-89)67(115)56(38-98)136-88(85(122)123)32-50(107)61(91-44(4)103)77(138-88)64(112)53(110)35-95/h27,29,47-59,61-84,95-101,106-110,112-121H,7-26,28,30-42H2,1-6H3,(H,91,103)(H,92,104)(H,93,105)(H,94,111)(H,122,123)(H,124,125)(H,126,127)/t47-,48+,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65+,66+,67-,68-,69+,70-,71-,72-,73-,74-,75-,76+,77?,78?,79?,80-,81+,82-,83+,84+,88-,89-,90+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FVJJFMIANVFLIU-KXKLZEPYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as gangliosides. These are lipid molecules composed of a glycosphingolipid (ceramide and saccharide) with one or more sialic acids linked on the sugar chain. They are usually oligoglycosylceramides derived from lactosylceramide and containing a sialic acid residue such as N-acetylneuraminic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Gangliosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB028676 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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Only showing the first 10 proteins. There are 41 proteins in total.
Enzymes
- General function:
- Involved in transferase activity, transferring hexosyl groups
- Specific function:
- Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
- Gene Name:
- GBGT1
- Uniprot ID:
- Q8N5D6
- Molecular weight:
- 40126.9
- General function:
- Involved in N-acetylglucosaminylphosphatidylinositol de
- Specific function:
- Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
- Gene Name:
- PIGL
- Uniprot ID:
- Q9Y2B2
- Molecular weight:
- 28530.965
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGQ
- Uniprot ID:
- Q9BRB3
- Molecular weight:
- 65343.25
- General function:
- Involved in biosynthetic process
- Specific function:
- Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
- Gene Name:
- PIGA
- Uniprot ID:
- P37287
- Molecular weight:
- 54126.065
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltr
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGH
- Uniprot ID:
- Q14442
- Molecular weight:
- 21080.415
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltr
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGP
- Uniprot ID:
- P57054
- Molecular weight:
- 18089.055
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGC
- Uniprot ID:
- Q92535
- Molecular weight:
- 33582.18
- General function:
- Involved in sphingolipid activator protein activity
- Specific function:
- Binds gangliosides and stimulates ganglioside GM2 degradation. It stimulates only the breakdown of ganglioside GM2 and glycolipid GA2 by beta-hexosaminidase A. It extracts single GM2 molecules from membranes and presents them in soluble form to beta-hexosaminidase A for cleavage of N-acetyl-D-galactosamine and conversion to GM3
- Gene Name:
- GM2A
- Uniprot ID:
- P17900
- Molecular weight:
- 20838.1
- General function:
- Involved in immune response
- Specific function:
- T-cell surface glycoprotein CD1e, soluble is required for the presentation of glycolipid antigens on the cell surface. The membrane-associated form is not active
- Gene Name:
- CD1E
- Uniprot ID:
- P15812
- Molecular weight:
- 43626.1
- General function:
- Involved in cholesterol binding
- Specific function:
- May be involved in the regulation of the lipid composition of sperm membranes during the maturation in the epididymis
- Gene Name:
- NPC2
- Uniprot ID:
- P61916
- Molecular weight:
- 16570.1
Only showing the first 10 proteins. There are 41 proteins in total.