Showing metabocard for Ganglioside GT2 (d18:1/26:0) (HMDB0012050)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:21:29 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:09 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0012050 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GT2 (d18:1/26:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GT2 (d18:1/26:0) 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 GT2 (d18:1/26:0) is a GT2 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 HMDB0012050 (Ganglioside GT2 (d18:1/26:0))
Mrv1652307191923512D
173178 0 0 1 0 999 V2000
-27.8442 -9.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-27.1298 -9.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-26.4153 -9.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-25.7008 -9.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.9864 -9.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.2719 -9.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.5574 -9.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.8429 -9.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.1285 -9.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.4140 -9.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.6995 -9.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.9851 -9.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.2706 -9.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.5561 -9.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8417 -9.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1272 -9.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4127 -9.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6982 -9.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9838 -9.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2693 -9.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5548 -9.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8404 -9.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1259 -9.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4114 -9.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6969 -9.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9825 -9.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5535 -9.5286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.2667 -12.0036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.4101 -14.8911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.2768 -10.9153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.0319 -13.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8461 -15.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9996 -12.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5299 -12.1793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.2478 -11.4041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7781 -10.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5905 -10.9153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.1531 -10.4856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6228 -9.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 -9.0783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3747 -8.4463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7175 -8.9351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9996 -8.1598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4693 -7.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6569 -7.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7515 -6.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2478 -9.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0602 -9.4238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.3424 -8.6485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.1549 -8.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4387 -10.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6956 -1.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9812 -0.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9812 -0.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2667 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5535 -10.3536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9875 -8.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4320 -8.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7781 -10.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9632 -9.2763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1220 -13.0746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2866 -11.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9999 -11.6131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0352 -9.5057 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
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
29 28 1 6 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
32 31 1 6 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 6 0 0 0
35 36 1 0 0 0 0
34 37 1 0 0 0 0
37 38 1 1 0 0 0
39 38 1 1 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 1 0 0 0
42 43 1 0 0 0 0
41 44 1 0 0 0 0
44 45 1 1 0 0 0
46 45 1 1 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 1 0 0 0
49 50 1 0 0 0 0
48 51 1 0 0 0 0
51 52 1 1 0 0 0
51 53 1 0 0 0 0
53 54 1 1 0 0 0
53 55 1 0 0 0 0
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55 56 1 6 0 0 0
56 57 1 0 0 0 0
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57 59 2 0 0 0 0
44 60 1 0 0 0 0
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71 72 1 0 0 0 0
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81 83 1 0 0 0 0
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84 85 1 0 0 0 0
85 86 1 0 0 0 0
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83 88 1 0 0 0 0
88 89 1 0 0 0 0
79 89 1 0 0 0 0
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93 94 1 0 0 0 0
92 95 1 6 0 0 0
96 95 1 6 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 6 0 0 0
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
96106 1 0 0 0 0
105107 1 0 0 0 0
107108 1 1 0 0 0
107109 1 0 0 0 0
109110 1 1 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
113115 2 0 0 0 0
79116 1 6 0 0 0
116117 1 0 0 0 0
116118 2 0 0 0 0
62119 1 1 0 0 0
119120 1 0 0 0 0
119121 2 0 0 0 0
60122 1 0 0 0 0
39122 1 0 0 0 0
122123 1 6 0 0 0
37124 1 0 0 0 0
124125 1 6 0 0 0
124126 1 0 0 0 0
32126 1 0 0 0 0
126127 1 1 0 0 0
29128 1 0 0 0 0
128129 1 1 0 0 0
128130 1 0 0 0 0
130131 2 0 0 0 0
131132 1 4 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
134135 1 0 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
138139 1 0 0 0 0
139140 1 0 0 0 0
140141 1 0 0 0 0
141142 1 0 0 0 0
142143 1 0 0 0 0
143144 1 0 0 0 0
29145 1 1 0 0 0
32146 1 1 0 0 0
34147 1 1 0 0 0
37148 1 6 0 0 0
39149 1 6 0 0 0
41150 1 6 0 0 0
44151 1 6 0 0 0
46152 1 6 0 0 0
48153 1 6 0 0 0
51154 1 6 0 0 0
53155 1 6 0 0 0
55156 1 1 0 0 0
60157 1 6 0 0 0
64158 1 1 0 0 0
66159 1 6 0 0 0
73160 1 1 0 0 0
75161 1 1 0 0 0
81162 1 6 0 0 0
83163 1 1 0 0 0
90164 1 6 0 0 0
92165 1 1 0 0 0
98166 1 1 0 0 0
100167 1 6 0 0 0
107168 1 6 0 0 0
109169 1 1 0 0 0
122170 1 1 0 0 0
124171 1 1 0 0 0
126172 1 6 0 0 0
128173 1 6 0 0 0
M END
3D MOL for HMDB0012050 (Ganglioside GT2 (d18:1/26:0))HMDB0012050
RDKit 3D
Ganglioside GT2 (d18:1/26:0)
316321 0 0 0 0 0 0 0 0999 V2000
-5.5945 -3.0398 10.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1383 -1.8344 9.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1153 -0.7188 9.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6328 0.4935 9.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9927 0.1952 7.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4810 1.5223 7.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8654 1.3412 5.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3356 2.6321 4.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5396 3.2158 5.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0013 4.4935 5.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4200 4.4019 3.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5602 3.4475 3.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0012050 (Ganglioside GT2 (d18:1/26:0))
Mrv1652307191923512D
173178 0 0 1 0 999 V2000
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90 91 1 1 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
92 95 1 6 0 0 0
96 95 1 6 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 6 0 0 0
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
96106 1 0 0 0 0
105107 1 0 0 0 0
107108 1 1 0 0 0
107109 1 0 0 0 0
109110 1 1 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
113115 2 0 0 0 0
79116 1 6 0 0 0
116117 1 0 0 0 0
116118 2 0 0 0 0
62119 1 1 0 0 0
119120 1 0 0 0 0
119121 2 0 0 0 0
60122 1 0 0 0 0
39122 1 0 0 0 0
122123 1 6 0 0 0
37124 1 0 0 0 0
124125 1 6 0 0 0
124126 1 0 0 0 0
32126 1 0 0 0 0
126127 1 1 0 0 0
29128 1 0 0 0 0
128129 1 1 0 0 0
128130 1 0 0 0 0
130131 2 0 0 0 0
131132 1 4 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
134135 1 0 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
138139 1 0 0 0 0
139140 1 0 0 0 0
140141 1 0 0 0 0
141142 1 0 0 0 0
142143 1 0 0 0 0
143144 1 0 0 0 0
29145 1 1 0 0 0
32146 1 1 0 0 0
34147 1 1 0 0 0
37148 1 6 0 0 0
39149 1 6 0 0 0
41150 1 6 0 0 0
44151 1 6 0 0 0
46152 1 6 0 0 0
48153 1 6 0 0 0
51154 1 6 0 0 0
53155 1 6 0 0 0
55156 1 1 0 0 0
60157 1 6 0 0 0
64158 1 1 0 0 0
66159 1 6 0 0 0
73160 1 1 0 0 0
75161 1 1 0 0 0
81162 1 6 0 0 0
83163 1 1 0 0 0
90164 1 6 0 0 0
92165 1 1 0 0 0
98166 1 1 0 0 0
100167 1 6 0 0 0
107168 1 6 0 0 0
109169 1 1 0 0 0
122170 1 1 0 0 0
124171 1 1 0 0 0
126172 1 6 0 0 0
128173 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0012050
> <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)CCCCCCCCCCCCCCCCCCCCCCCCC)[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@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C98H172N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(118)102-61(62(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-133-91-82(125)81(124)84(70(53-107)135-91)137-92-83(126)89(85(71(54-108)136-92)138-90-60(45-56(3)109)76(119)78(121)67(50-104)134-90)144-98(95(131)132)48-65(116)75(101-59(6)112)88(143-98)80(123)69(52-106)140-97(94(129)130)47-64(115)74(100-58(5)111)87(142-97)79(122)68(51-105)139-96(93(127)128)46-63(114)73(99-57(4)110)86(141-96)77(120)66(117)49-103/h41,43,60-71,73-92,103-108,113-117,119-126H,7-40,42,44-55H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,118)(H,127,128)(H,129,130)(H,131,132)/t60-,61+,62-,63+,64+,65+,66-,67-,68-,69-,70-,71-,73-,74-,75-,76-,77-,78+,79-,80-,81-,82-,83-,84-,85+,86?,87?,88?,89-,90+,91-,92+,96-,97-,98+/m1/s1
> <INCHI_KEY>
TVRZXCILWOMSRO-OPGDSLMSSA-N
> <FORMULA>
C98H172N4O42
> <MOLECULAR_WEIGHT>
2078.4159
> <EXACT_MASS>
2077.144615648
> <JCHEM_ACCEPTOR_COUNT>
42
> <JCHEM_ATOM_COUNT>
316
> <JCHEM_AVERAGE_POLARIZABILITY>
229.06886443193258
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <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-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.80
> <JCHEM_LOGP>
3.5205753706666663
> <ALOGPS_LOGS>
-4.44
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.773637124283012
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2577427197345887
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476121977780165
> <JCHEM_POLAR_SURFACE_AREA>
740.5000000000005
> <JCHEM_REFRACTIVITY>
502.7694999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
72
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.51e-02 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-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0012050 (Ganglioside GT2 (d18:1/26:0))HMDB0012050
RDKit 3D
Ganglioside GT2 (d18:1/26:0)
316321 0 0 0 0 0 0 0 0999 V2000
-5.5945 -3.0398 10.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1383 -1.8344 9.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1153 -0.7188 9.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6328 0.4935 9.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9927 0.1952 7.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4810 1.5223 7.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8654 1.3412 5.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3356 2.6321 4.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5396 3.2158 5.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0013 4.4935 5.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4200 4.4019 3.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5602 3.4475 3.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0373 3.3953 1.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2106 2.8978 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0010 2.3966 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3931 1.9574 -0.4530 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5122 3.0043 -1.3731 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9102 1.5787 -0.2868 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.2694 -0.7896 0.1678 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4317 -4.1945 -3.2791 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.7010 -3.8325 1.0236 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5634 -3.2830 0.9180 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1375 -4.3662 -0.3593 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4972 -4.9701 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1346 -5.5751 -1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5571 -5.9670 -1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4999 -5.7591 -2.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0384 -3.2603 -4.2077 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 -3.3199 -5.3759 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0880 -2.9461 -6.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0246 -3.4628 -7.6897 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0623 -1.9722 -6.3723 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5177 -4.5552 -5.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9918 -4.3656 -5.8113 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5992 -4.1220 -4.5726 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3350 -3.2098 -6.7477 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2963 -3.6028 -8.1298 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5034 -3.7496 -8.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5203 -4.1466 -10.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5825 -3.5195 -8.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3702 -2.0899 -6.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0568 -0.7442 -6.5513 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6060 -0.6944 -7.8345 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0566 -0.3787 -5.5514 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3184 -0.4380 -4.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1156 0.2319 -4.2829 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2050 -1.0704 -5.4860 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3962 -0.4876 -5.2210 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6956 0.6787 -6.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7950 1.3035 -5.9880 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8337 1.0704 -7.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5934 -1.3900 -5.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4657 -1.4700 -4.2551 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2988 -2.6024 -4.3771 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4584 -1.8311 -3.1465 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0521 -2.6371 -2.1669 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3717 -2.4697 -1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8675 -3.4551 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2234 -1.6362 -2.0336 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6218 -0.6735 -2.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1284 0.3644 -1.9007 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3999 0.7888 -2.3834 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1406 0.2532 -0.4696 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7099 1.6841 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7495 2.5981 -0.4056 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9802 0.0721 0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8902 -0.7090 1.3001 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9101 -2.1433 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7014 -2.6201 -0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1610 -3.1112 2.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3748 -0.4928 1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1579 -1.2119 2.9710 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7685 -1.0957 3.2698 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9711 -0.5129 4.0366 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3960 -1.4511 5.0404 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8811 -1.3905 6.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3260 -2.3496 7.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0389 -0.5187 6.6424 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1325 0.2460 3.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1196 0.4901 4.5138 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4352 1.1210 5.5810 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2196 1.4640 4.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0033 1.5935 5.3198 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6502 2.8658 3.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7246 3.7193 3.7673 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6816 -0.3865 2.3427 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3765 0.0693 -3.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7069 -2.2608 -5.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4320 -3.7588 -4.2607 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.8353 -2.5665 -0.2023 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4924 -2.2909 0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2345 2.7624 0.2254 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1376 5.0342 -2.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2249 0.1744 -3.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3648 -0.2540 -2.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3750 1.0202 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3729 3.1761 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4969 5.3667 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2846 6.2919 2.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5264 7.5123 2.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2343 8.3967 3.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5338 8.8775 2.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3585 9.6248 1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4451 10.7913 1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9497 11.7535 2.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3171 12.2987 2.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6877 13.2694 3.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2438 -3.8954 10.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6612 -2.7899 11.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4172 -2.1841 8.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8548 -0.4913 10.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1897 -1.1125 9.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5006 0.8937 9.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8317 1.2630 9.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0640 -0.1544 7.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7952 -0.5663 7.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6211 2.2230 7.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3280 1.8228 7.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0066 0.9123 5.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6606 0.5653 5.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4793 3.3408 5.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5261 2.4313 3.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3372 3.3287 6.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3516 2.4529 5.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1576 5.2170 5.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5515 4.0935 2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0012050 (Ganglioside GT2 (d18:1/26:0))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 -51.976 -18.557 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -50.642 -17.787 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -49.309 -18.557 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -47.975 -17.787 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -46.641 -18.557 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -45.308 -17.787 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -43.974 -18.557 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -42.640 -17.787 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -41.307 -18.557 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -39.973 -17.787 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -38.639 -18.557 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -37.306 -17.787 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -35.972 -18.557 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -34.638 -17.787 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -33.305 -18.557 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -31.971 -17.787 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -30.637 -18.557 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -29.303 -17.787 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -27.970 -18.557 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -26.636 -17.787 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -25.302 -18.557 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -23.969 -17.787 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -22.635 -18.557 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -21.301 -17.787 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -19.968 -18.557 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -18.634 -17.787 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -18.634 -16.247 0.000 0.00 0.00 O+0 HETATM 28 N UNK 0 -17.300 -18.557 0.000 0.00 0.00 N+0 HETATM 29 C UNK 0 -15.967 -17.787 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -14.633 -18.557 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -13.299 -17.787 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -11.966 -18.557 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -10.632 -17.787 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -9.298 -18.557 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.965 -17.787 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.631 -18.557 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -9.298 -20.097 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -7.965 -20.867 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -7.965 -22.407 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -9.298 -23.177 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -9.298 -24.717 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -10.632 -25.487 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -11.966 -24.717 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -7.965 -25.487 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -7.965 -27.027 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -9.298 -27.797 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -10.632 -27.027 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -11.966 -27.797 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -13.299 -27.027 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -14.633 -27.797 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -11.966 -29.337 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -13.299 -30.107 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -10.632 -30.107 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -10.632 -31.647 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -9.298 -29.337 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.965 -30.107 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.965 -31.647 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -9.298 -32.417 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -6.631 -32.417 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -6.631 -24.717 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -5.297 -25.487 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -3.963 -24.717 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.953 -23.537 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.427 -22.090 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -5.417 -20.910 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -2.910 -21.822 0.000 0.00 0.00 C+0 HETATM 67 N UNK 0 -2.383 -20.375 0.000 0.00 0.00 N+0 HETATM 68 C UNK 0 -3.373 -19.196 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.890 -19.463 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.846 -17.748 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -1.920 -23.002 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.447 -24.449 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 -0.404 -22.735 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 0.123 -21.288 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 0.586 -23.914 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 0.060 -25.361 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -1.457 -25.629 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 2.103 -23.647 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 3.093 -24.827 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 3.619 -26.274 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 5.136 -26.541 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 5.663 -27.988 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 6.126 -25.361 0.000 0.00 0.00 C+0 HETATM 84 N UNK 0 7.643 -25.629 0.000 0.00 0.00 N+0 HETATM 85 C UNK 0 8.169 -27.076 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 7.179 -28.256 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 9.686 -27.343 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 5.599 -23.914 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 4.083 -23.647 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 6.589 -22.735 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 8.106 -23.002 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 6.063 -21.288 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 7.052 -20.108 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 8.569 -20.375 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 4.546 -21.020 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 4.019 -19.573 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 3.029 -18.393 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 3.556 -16.946 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 2.566 -15.766 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 5.073 -16.679 0.000 0.00 0.00 C+0 HETATM 101 N UNK 0 5.599 -15.232 0.000 0.00 0.00 N+0 HETATM 102 C UNK 0 4.609 -14.052 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 3.093 -14.319 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 5.136 -12.605 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 6.063 -17.859 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 5.536 -19.306 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 7.579 -17.591 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 8.569 -18.771 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 8.106 -16.144 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 7.116 -14.964 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 9.622 -15.877 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 10.149 -14.429 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 2.686 -20.343 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 2.686 -21.883 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 1.352 -19.573 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 1.759 -25.597 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 1.759 -27.137 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 0.352 -26.223 0.000 0.00 0.00 O+0 HETATM 119 C UNK 0 -3.437 -26.164 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 -1.920 -26.431 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 -4.427 -27.343 0.000 0.00 0.00 O+0 HETATM 122 C UNK 0 -6.631 -23.177 0.000 0.00 0.00 C+0 HETATM 123 O UNK 0 -5.297 -22.407 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 -10.632 -20.867 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 -10.632 -22.407 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 -11.966 -20.097 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 -13.299 -20.867 0.000 0.00 0.00 O+0 HETATM 128 C UNK 0 -15.967 -16.247 0.000 0.00 0.00 C+0 HETATM 129 O UNK 0 -14.633 -15.477 0.000 0.00 0.00 O+0 HETATM 130 C UNK 0 -17.300 -15.477 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 -17.300 -13.937 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 -15.967 -13.167 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 -15.967 -11.627 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 -14.633 -10.857 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 -14.633 -9.317 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 -13.299 -8.547 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 -13.299 -7.007 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 -11.966 -6.237 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 -11.966 -4.697 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 -10.632 -3.927 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 -10.632 -2.387 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 -9.298 -1.617 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 -9.298 -0.077 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 -7.965 0.693 0.000 0.00 0.00 C+0 HETATM 145 H UNK 0 -15.967 -19.327 0.000 0.00 0.00 H+0 HETATM 146 H UNK 0 -12.492 -17.110 0.000 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.782 -18.824 0.000 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.617 -21.698 0.000 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.954 -21.227 0.000 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.825 -26.164 0.000 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.975 -26.666 0.000 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.771 -26.350 0.000 0.00 0.00 H+0 HETATM 153 H UNK 0 -13.482 -28.064 0.000 0.00 0.00 H+0 HETATM 154 H UNK 0 -12.492 -30.784 0.000 0.00 0.00 H+0 HETATM 155 H UNK 0 -9.488 -31.440 0.000 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.914 -28.662 0.000 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.114 -24.449 0.000 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.273 -20.396 0.000 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.576 -21.052 0.000 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.393 -21.555 0.000 0.00 0.00 H+0 HETATM 161 H UNK 0 1.576 -25.094 0.000 0.00 0.00 H+0 HETATM 162 H UNK 0 6.624 -27.465 0.000 0.00 0.00 H+0 HETATM 163 H UNK 0 7.460 -24.591 0.000 0.00 0.00 H+0 HETATM 164 H UNK 0 7.116 -24.182 0.000 0.00 0.00 H+0 HETATM 165 H UNK 0 5.536 -19.840 0.000 0.00 0.00 H+0 HETATM 166 H UNK 0 3.710 -15.252 0.000 0.00 0.00 H+0 HETATM 167 H UNK 0 6.406 -15.909 0.000 0.00 0.00 H+0 HETATM 168 H UNK 0 7.052 -19.038 0.000 0.00 0.00 H+0 HETATM 169 H UNK 0 9.265 -17.316 0.000 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.828 -24.406 0.000 0.00 0.00 H+0 HETATM 171 H UNK 0 -11.735 -22.109 0.000 0.00 0.00 H+0 HETATM 172 H UNK 0 -13.066 -21.678 0.000 0.00 0.00 H+0 HETATM 173 H UNK 0 -14.999 -17.744 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 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 128 145 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 126 146 CONECT 33 32 34 CONECT 34 33 35 37 147 CONECT 35 34 36 CONECT 36 35 CONECT 37 34 38 124 148 CONECT 38 37 39 CONECT 39 38 40 122 149 CONECT 40 39 41 CONECT 41 40 42 44 150 CONECT 42 41 43 CONECT 43 42 CONECT 44 41 45 60 151 CONECT 45 44 46 CONECT 46 45 47 55 152 CONECT 47 46 48 CONECT 48 47 49 51 153 CONECT 49 48 50 CONECT 50 49 CONECT 51 48 52 53 154 CONECT 52 51 CONECT 53 51 54 55 155 CONECT 54 53 CONECT 55 53 46 56 156 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 CONECT 60 44 61 122 157 CONECT 61 60 62 CONECT 62 61 63 72 119 CONECT 63 62 64 CONECT 64 63 65 66 158 CONECT 65 64 CONECT 66 64 67 71 159 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 75 160 CONECT 74 73 CONECT 75 73 76 78 161 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 83 162 CONECT 82 81 CONECT 83 81 84 88 163 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 92 164 CONECT 91 90 CONECT 92 90 93 95 165 CONECT 93 92 94 CONECT 94 93 CONECT 95 92 96 CONECT 96 95 97 106 113 CONECT 97 96 98 CONECT 98 97 99 100 166 CONECT 99 98 CONECT 100 98 101 105 167 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 107 105 108 109 168 CONECT 108 107 CONECT 109 107 110 111 169 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 39 123 170 CONECT 123 122 CONECT 124 37 125 126 171 CONECT 125 124 CONECT 126 124 32 127 172 CONECT 127 126 CONECT 128 29 129 130 173 CONECT 129 128 CONECT 130 128 131 CONECT 131 130 132 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 141 140 142 CONECT 142 141 143 CONECT 143 142 144 CONECT 144 143 CONECT 145 29 CONECT 146 32 CONECT 147 34 CONECT 148 37 CONECT 149 39 CONECT 150 41 CONECT 151 44 CONECT 152 46 CONECT 153 48 CONECT 154 51 CONECT 155 53 CONECT 156 55 CONECT 157 60 CONECT 158 64 CONECT 159 66 CONECT 160 73 CONECT 161 75 CONECT 162 81 CONECT 163 83 CONECT 164 90 CONECT 165 92 CONECT 166 98 CONECT 167 100 CONECT 168 107 CONECT 169 109 CONECT 170 122 CONECT 171 124 CONECT 172 126 CONECT 173 128 MASTER 0 0 0 0 0 0 0 0 173 0 356 0 END 3D PDB for HMDB0012050 (Ganglioside GT2 (d18:1/26:0))COMPND HMDB0012050 HETATM 1 C1 UNL 1 -5.595 -3.040 10.547 1.00 0.00 C HETATM 2 C2 UNL 1 -6.138 -1.834 9.795 1.00 0.00 C HETATM 3 C3 UNL 1 -5.115 -0.719 9.760 1.00 0.00 C HETATM 4 C4 UNL 1 -5.633 0.494 9.026 1.00 0.00 C HETATM 5 C5 UNL 1 -5.993 0.195 7.587 1.00 0.00 C HETATM 6 C6 UNL 1 -6.481 1.522 7.002 1.00 0.00 C HETATM 7 C7 UNL 1 -6.865 1.341 5.559 1.00 0.00 C HETATM 8 C8 UNL 1 -7.336 2.632 4.932 1.00 0.00 C HETATM 9 C9 UNL 1 -8.540 3.216 5.605 1.00 0.00 C HETATM 10 C10 UNL 1 -9.001 4.493 5.005 1.00 0.00 C HETATM 11 C11 UNL 1 -9.420 4.402 3.552 1.00 0.00 C HETATM 12 C12 UNL 1 -10.560 3.447 3.354 1.00 0.00 C HETATM 13 C13 UNL 1 -11.037 3.395 1.958 1.00 0.00 C HETATM 14 C14 UNL 1 -10.211 2.898 0.882 1.00 0.00 C HETATM 15 C15 UNL 1 -9.001 2.397 0.842 1.00 0.00 C HETATM 16 C16 UNL 1 -8.393 1.957 -0.453 1.00 0.00 C HETATM 17 O1 UNL 1 -8.512 3.004 -1.373 1.00 0.00 O HETATM 18 C17 UNL 1 -6.910 1.579 -0.287 1.00 0.00 C HETATM 19 C18 UNL 1 -6.795 0.413 0.637 1.00 0.00 C HETATM 20 O2 UNL 1 -7.269 -0.790 0.168 1.00 0.00 O HETATM 21 C19 UNL 1 -6.474 -1.332 -0.825 1.00 0.00 C HETATM 22 O3 UNL 1 -7.024 -1.560 -2.037 1.00 0.00 O HETATM 23 C20 UNL 1 -6.122 -2.086 -2.973 1.00 0.00 C HETATM 24 C21 UNL 1 -6.849 -2.341 -4.298 1.00 0.00 C HETATM 25 O4 UNL 1 -5.956 -2.846 -5.240 1.00 0.00 O HETATM 26 C22 UNL 1 -5.405 -3.314 -2.508 1.00 0.00 C HETATM 27 O5 UNL 1 -4.018 -3.235 -2.476 1.00 0.00 O HETATM 28 C23 UNL 1 -3.432 -4.194 -3.279 1.00 0.00 C HETATM 29 O6 UNL 1 -3.014 -5.239 -2.438 1.00 0.00 O HETATM 30 C24 UNL 1 -2.157 -6.077 -3.137 1.00 0.00 C HETATM 31 C25 UNL 1 -2.026 -7.426 -2.577 1.00 0.00 C HETATM 32 O7 UNL 1 -1.135 -8.159 -3.402 1.00 0.00 O HETATM 33 C26 UNL 1 -0.805 -5.265 -3.050 1.00 0.00 C HETATM 34 O8 UNL 1 -0.755 -4.677 -1.814 1.00 0.00 O HETATM 35 C27 UNL 1 0.098 -5.308 -0.891 1.00 0.00 C HETATM 36 O9 UNL 1 -0.772 -5.620 0.184 1.00 0.00 O HETATM 37 C28 UNL 1 -0.139 -6.127 1.281 1.00 0.00 C HETATM 38 C29 UNL 1 -1.172 -6.786 2.211 1.00 0.00 C HETATM 39 O10 UNL 1 -2.129 -5.905 2.653 1.00 0.00 O HETATM 40 C30 UNL 1 0.580 -5.017 1.990 1.00 0.00 C HETATM 41 O11 UNL 1 -0.144 -4.551 3.095 1.00 0.00 O HETATM 42 C31 UNL 1 0.701 -3.832 1.024 1.00 0.00 C HETATM 43 O12 UNL 1 -0.563 -3.283 0.918 1.00 0.00 O HETATM 44 C32 UNL 1 1.138 -4.366 -0.359 1.00 0.00 C HETATM 45 C33 UNL 1 2.497 -4.970 -0.118 1.00 0.00 C HETATM 46 C34 UNL 1 3.135 -5.575 -1.295 1.00 0.00 C HETATM 47 C35 UNL 1 4.557 -5.967 -1.261 1.00 0.00 C HETATM 48 O13 UNL 1 2.500 -5.759 -2.311 1.00 0.00 O HETATM 49 C36 UNL 1 -1.006 -4.241 -4.132 1.00 0.00 C HETATM 50 O14 UNL 1 -0.038 -3.260 -4.208 1.00 0.00 O HETATM 51 C37 UNL 1 0.759 -3.320 -5.376 1.00 0.00 C HETATM 52 C38 UNL 1 -0.088 -2.946 -6.529 1.00 0.00 C HETATM 53 O15 UNL 1 0.025 -3.463 -7.690 1.00 0.00 O HETATM 54 O16 UNL 1 -1.062 -1.972 -6.372 1.00 0.00 O HETATM 55 C39 UNL 1 1.518 -4.555 -5.601 1.00 0.00 C HETATM 56 C40 UNL 1 2.992 -4.366 -5.811 1.00 0.00 C HETATM 57 O17 UNL 1 3.599 -4.122 -4.573 1.00 0.00 O HETATM 58 C41 UNL 1 3.335 -3.210 -6.748 1.00 0.00 C HETATM 59 N1 UNL 1 3.296 -3.603 -8.130 1.00 0.00 N HETATM 60 C42 UNL 1 4.503 -3.750 -8.910 1.00 0.00 C HETATM 61 C43 UNL 1 4.520 -4.147 -10.329 1.00 0.00 C HETATM 62 O18 UNL 1 5.583 -3.519 -8.326 1.00 0.00 O HETATM 63 C44 UNL 1 2.370 -2.090 -6.436 1.00 0.00 C HETATM 64 C45 UNL 1 3.057 -0.744 -6.551 1.00 0.00 C HETATM 65 O19 UNL 1 3.606 -0.694 -7.834 1.00 0.00 O HETATM 66 C46 UNL 1 4.057 -0.379 -5.551 1.00 0.00 C HETATM 67 C47 UNL 1 3.318 -0.438 -4.165 1.00 0.00 C HETATM 68 O20 UNL 1 2.116 0.232 -4.283 1.00 0.00 O HETATM 69 O21 UNL 1 5.205 -1.070 -5.486 1.00 0.00 O HETATM 70 C48 UNL 1 6.396 -0.488 -5.221 1.00 0.00 C HETATM 71 C49 UNL 1 6.696 0.679 -6.141 1.00 0.00 C HETATM 72 O22 UNL 1 7.795 1.304 -5.988 1.00 0.00 O HETATM 73 O23 UNL 1 5.834 1.070 -7.117 1.00 0.00 O HETATM 74 C50 UNL 1 7.593 -1.390 -5.488 1.00 0.00 C HETATM 75 C51 UNL 1 8.466 -1.470 -4.255 1.00 0.00 C HETATM 76 O24 UNL 1 9.299 -2.602 -4.377 1.00 0.00 O HETATM 77 C52 UNL 1 7.458 -1.831 -3.147 1.00 0.00 C HETATM 78 N2 UNL 1 8.052 -2.637 -2.167 1.00 0.00 N HETATM 79 C53 UNL 1 9.372 -2.470 -1.712 1.00 0.00 C HETATM 80 C54 UNL 1 9.868 -3.455 -0.648 1.00 0.00 C HETATM 81 O25 UNL 1 10.223 -1.636 -2.034 1.00 0.00 O HETATM 82 C55 UNL 1 6.622 -0.674 -2.845 1.00 0.00 C HETATM 83 C56 UNL 1 7.128 0.364 -1.901 1.00 0.00 C HETATM 84 O26 UNL 1 8.400 0.789 -2.383 1.00 0.00 O HETATM 85 C57 UNL 1 7.141 0.253 -0.470 1.00 0.00 C HETATM 86 C58 UNL 1 7.710 1.684 -0.042 1.00 0.00 C HETATM 87 O27 UNL 1 6.750 2.598 -0.406 1.00 0.00 O HETATM 88 O28 UNL 1 5.980 0.072 0.191 1.00 0.00 O HETATM 89 C59 UNL 1 5.890 -0.709 1.300 1.00 0.00 C HETATM 90 C60 UNL 1 5.910 -2.143 1.028 1.00 0.00 C HETATM 91 O29 UNL 1 5.701 -2.620 -0.128 1.00 0.00 O HETATM 92 O30 UNL 1 6.161 -3.111 2.005 1.00 0.00 O HETATM 93 C61 UNL 1 4.375 -0.493 1.703 1.00 0.00 C HETATM 94 C62 UNL 1 4.158 -1.212 2.971 1.00 0.00 C HETATM 95 O31 UNL 1 2.768 -1.096 3.270 1.00 0.00 O HETATM 96 C63 UNL 1 4.971 -0.513 4.037 1.00 0.00 C HETATM 97 N3 UNL 1 5.396 -1.451 5.040 1.00 0.00 N HETATM 98 C64 UNL 1 4.881 -1.390 6.346 1.00 0.00 C HETATM 99 C65 UNL 1 5.326 -2.350 7.369 1.00 0.00 C HETATM 100 O32 UNL 1 4.039 -0.519 6.642 1.00 0.00 O HETATM 101 C66 UNL 1 6.132 0.246 3.426 1.00 0.00 C HETATM 102 C67 UNL 1 7.120 0.490 4.514 1.00 0.00 C HETATM 103 O33 UNL 1 6.435 1.121 5.581 1.00 0.00 O HETATM 104 C68 UNL 1 8.220 1.464 4.156 1.00 0.00 C HETATM 105 O34 UNL 1 9.003 1.593 5.320 1.00 0.00 O HETATM 106 C69 UNL 1 7.650 2.866 3.930 1.00 0.00 C HETATM 107 O35 UNL 1 8.725 3.719 3.767 1.00 0.00 O HETATM 108 O36 UNL 1 6.682 -0.386 2.343 1.00 0.00 O HETATM 109 O37 UNL 1 6.376 0.069 -3.997 1.00 0.00 O HETATM 110 O38 UNL 1 1.707 -2.261 -5.259 1.00 0.00 O HETATM 111 C70 UNL 1 -2.432 -3.759 -4.261 1.00 0.00 C HETATM 112 O39 UNL 1 -2.941 -4.049 -5.565 1.00 0.00 O HETATM 113 C71 UNL 1 -5.921 -3.751 -1.131 1.00 0.00 C HETATM 114 O40 UNL 1 -7.246 -4.165 -1.188 1.00 0.00 O HETATM 115 C72 UNL 1 -5.835 -2.567 -0.202 1.00 0.00 C HETATM 116 O41 UNL 1 -4.492 -2.291 0.013 1.00 0.00 O HETATM 117 N4 UNL 1 -6.234 2.762 0.225 1.00 0.00 N HETATM 118 C73 UNL 1 -5.774 3.806 -0.606 1.00 0.00 C HETATM 119 O42 UNL 1 -6.024 3.690 -1.852 1.00 0.00 O HETATM 120 C74 UNL 1 -5.040 4.979 -0.159 1.00 0.00 C HETATM 121 C75 UNL 1 -4.915 6.122 -1.094 1.00 0.00 C HETATM 122 C76 UNL 1 -4.419 5.827 -2.453 1.00 0.00 C HETATM 123 C77 UNL 1 -3.138 5.034 -2.541 1.00 0.00 C HETATM 124 C78 UNL 1 -2.818 4.861 -4.006 1.00 0.00 C HETATM 125 C79 UNL 1 -1.661 3.925 -4.275 1.00 0.00 C HETATM 126 C80 UNL 1 -2.022 2.527 -3.775 1.00 0.00 C HETATM 127 C81 UNL 1 -0.931 1.543 -4.106 1.00 0.00 C HETATM 128 C82 UNL 1 -1.225 0.174 -3.671 1.00 0.00 C HETATM 129 C83 UNL 1 -1.365 -0.254 -2.282 1.00 0.00 C HETATM 130 C84 UNL 1 -0.243 -0.249 -1.356 1.00 0.00 C HETATM 131 C85 UNL 1 0.375 1.020 -0.960 1.00 0.00 C HETATM 132 C86 UNL 1 -0.489 1.962 -0.145 1.00 0.00 C HETATM 133 C87 UNL 1 0.373 3.176 0.154 1.00 0.00 C HETATM 134 C88 UNL 1 -0.363 4.163 1.035 1.00 0.00 C HETATM 135 C89 UNL 1 0.497 5.367 1.335 1.00 0.00 C HETATM 136 C90 UNL 1 -0.285 6.292 2.269 1.00 0.00 C HETATM 137 C91 UNL 1 0.526 7.512 2.600 1.00 0.00 C HETATM 138 C92 UNL 1 -0.234 8.397 3.540 1.00 0.00 C HETATM 139 C93 UNL 1 -1.534 8.878 2.997 1.00 0.00 C HETATM 140 C94 UNL 1 -1.358 9.625 1.714 1.00 0.00 C HETATM 141 C95 UNL 1 -0.445 10.791 1.886 1.00 0.00 C HETATM 142 C96 UNL 1 -0.950 11.753 2.911 1.00 0.00 C HETATM 143 C97 UNL 1 -2.317 12.299 2.539 1.00 0.00 C HETATM 144 C98 UNL 1 -2.688 13.269 3.655 1.00 0.00 C HETATM 145 H1 UNL 1 -6.244 -3.895 10.290 1.00 0.00 H HETATM 146 H2 UNL 1 -5.661 -2.790 11.633 1.00 0.00 H HETATM 147 H3 UNL 1 -4.529 -3.209 10.275 1.00 0.00 H HETATM 148 H4 UNL 1 -6.417 -2.184 8.777 1.00 0.00 H HETATM 149 H5 UNL 1 -7.022 -1.470 10.339 1.00 0.00 H HETATM 150 H6 UNL 1 -4.855 -0.491 10.808 1.00 0.00 H HETATM 151 H7 UNL 1 -4.190 -1.112 9.283 1.00 0.00 H HETATM 152 H8 UNL 1 -6.501 0.894 9.596 1.00 0.00 H HETATM 153 H9 UNL 1 -4.832 1.263 9.091 1.00 0.00 H HETATM 154 H10 UNL 1 -5.064 -0.154 7.084 1.00 0.00 H HETATM 155 H11 UNL 1 -6.795 -0.566 7.588 1.00 0.00 H HETATM 156 H12 UNL 1 -5.621 2.223 7.075 1.00 0.00 H HETATM 157 H13 UNL 1 -7.328 1.823 7.647 1.00 0.00 H HETATM 158 H14 UNL 1 -6.007 0.912 5.018 1.00 0.00 H HETATM 159 H15 UNL 1 -7.661 0.565 5.539 1.00 0.00 H HETATM 160 H16 UNL 1 -6.479 3.341 5.019 1.00 0.00 H HETATM 161 H17 UNL 1 -7.526 2.431 3.875 1.00 0.00 H HETATM 162 H18 UNL 1 -8.337 3.329 6.705 1.00 0.00 H HETATM 163 H19 UNL 1 -9.352 2.453 5.552 1.00 0.00 H HETATM 164 H20 UNL 1 -9.838 4.950 5.560 1.00 0.00 H HETATM 165 H21 UNL 1 -8.158 5.217 5.070 1.00 0.00 H HETATM 166 H22 UNL 1 -9.735 5.444 3.224 1.00 0.00 H HETATM 167 H23 UNL 1 -8.552 4.094 2.992 1.00 0.00 H HETATM 168 H24 UNL 1 -10.231 2.445 3.738 1.00 0.00 H HETATM 169 H25 UNL 1 -11.408 3.828 3.988 1.00 0.00 H HETATM 170 H26 UNL 1 -11.488 4.415 1.705 1.00 0.00 H HETATM 171 H27 UNL 1 -11.987 2.755 1.951 1.00 0.00 H HETATM 172 H28 UNL 1 -10.680 2.938 -0.165 1.00 0.00 H HETATM 173 H29 UNL 1 -8.417 2.277 1.722 1.00 0.00 H HETATM 174 H30 UNL 1 -8.968 1.103 -0.820 1.00 0.00 H HETATM 175 H31 UNL 1 -8.750 2.701 -2.280 1.00 0.00 H HETATM 176 H32 UNL 1 -6.604 1.307 -1.308 1.00 0.00 H HETATM 177 H33 UNL 1 -5.732 0.257 0.980 1.00 0.00 H HETATM 178 H34 UNL 1 -7.383 0.637 1.567 1.00 0.00 H HETATM 179 H35 UNL 1 -5.632 -0.594 -0.980 1.00 0.00 H HETATM 180 H36 UNL 1 -5.379 -1.298 -3.173 1.00 0.00 H HETATM 181 H37 UNL 1 -7.291 -1.420 -4.716 1.00 0.00 H HETATM 182 H38 UNL 1 -7.708 -3.054 -4.144 1.00 0.00 H HETATM 183 H39 UNL 1 -6.066 -3.816 -5.385 1.00 0.00 H HETATM 184 H40 UNL 1 -5.715 -4.148 -3.186 1.00 0.00 H HETATM 185 H41 UNL 1 -4.299 -4.696 -3.823 1.00 0.00 H HETATM 186 H42 UNL 1 -2.466 -6.109 -4.184 1.00 0.00 H HETATM 187 H43 UNL 1 -1.770 -7.516 -1.528 1.00 0.00 H HETATM 188 H44 UNL 1 -3.014 -7.948 -2.727 1.00 0.00 H HETATM 189 H45 UNL 1 -1.451 -8.030 -4.343 1.00 0.00 H HETATM 190 H46 UNL 1 -0.082 -6.055 -3.216 1.00 0.00 H HETATM 191 H47 UNL 1 0.586 -6.201 -1.276 1.00 0.00 H HETATM 192 H48 UNL 1 0.567 -6.962 1.057 1.00 0.00 H HETATM 193 H49 UNL 1 -0.630 -7.162 3.130 1.00 0.00 H HETATM 194 H50 UNL 1 -1.615 -7.668 1.717 1.00 0.00 H HETATM 195 H51 UNL 1 -2.235 -5.888 3.636 1.00 0.00 H HETATM 196 H52 UNL 1 1.550 -5.360 2.378 1.00 0.00 H HETATM 197 H53 UNL 1 -0.792 -3.895 2.804 1.00 0.00 H HETATM 198 H54 UNL 1 1.483 -3.162 1.360 1.00 0.00 H HETATM 199 H55 UNL 1 -0.616 -2.412 1.413 1.00 0.00 H HETATM 200 H56 UNL 1 1.275 -3.471 -0.984 1.00 0.00 H HETATM 201 H57 UNL 1 2.492 -5.773 0.670 1.00 0.00 H HETATM 202 H58 UNL 1 3.194 -4.189 0.316 1.00 0.00 H HETATM 203 H59 UNL 1 4.969 -6.141 -0.249 1.00 0.00 H HETATM 204 H60 UNL 1 5.157 -5.126 -1.719 1.00 0.00 H HETATM 205 H61 UNL 1 4.723 -6.884 -1.895 1.00 0.00 H HETATM 206 H62 UNL 1 -0.840 -4.848 -5.091 1.00 0.00 H HETATM 207 H63 UNL 1 -1.764 -1.764 -7.064 1.00 0.00 H HETATM 208 H64 UNL 1 1.158 -5.098 -6.526 1.00 0.00 H HETATM 209 H65 UNL 1 1.426 -5.327 -4.804 1.00 0.00 H HETATM 210 H66 UNL 1 3.415 -5.278 -6.256 1.00 0.00 H HETATM 211 H67 UNL 1 2.949 -3.727 -3.958 1.00 0.00 H HETATM 212 H68 UNL 1 4.401 -2.916 -6.551 1.00 0.00 H HETATM 213 H69 UNL 1 2.431 -3.811 -8.665 1.00 0.00 H HETATM 214 H70 UNL 1 4.853 -5.189 -10.493 1.00 0.00 H HETATM 215 H71 UNL 1 5.163 -3.436 -10.931 1.00 0.00 H HETATM 216 H72 UNL 1 3.492 -4.022 -10.769 1.00 0.00 H HETATM 217 H73 UNL 1 1.633 -2.077 -7.268 1.00 0.00 H HETATM 218 H74 UNL 1 2.248 0.050 -6.545 1.00 0.00 H HETATM 219 H75 UNL 1 3.325 0.110 -8.332 1.00 0.00 H HETATM 220 H76 UNL 1 4.193 0.757 -5.585 1.00 0.00 H HETATM 221 H77 UNL 1 3.195 -1.416 -3.785 1.00 0.00 H HETATM 222 H78 UNL 1 3.916 0.167 -3.440 1.00 0.00 H HETATM 223 H79 UNL 1 2.237 1.071 -4.771 1.00 0.00 H HETATM 224 H80 UNL 1 6.008 1.034 -8.108 1.00 0.00 H HETATM 225 H81 UNL 1 8.209 -1.115 -6.335 1.00 0.00 H HETATM 226 H82 UNL 1 7.186 -2.408 -5.655 1.00 0.00 H HETATM 227 H83 UNL 1 9.086 -0.623 -4.046 1.00 0.00 H HETATM 228 H84 UNL 1 10.201 -2.364 -4.667 1.00 0.00 H HETATM 229 H85 UNL 1 6.786 -2.568 -3.742 1.00 0.00 H HETATM 230 H86 UNL 1 7.509 -3.436 -1.757 1.00 0.00 H HETATM 231 H87 UNL 1 9.820 -2.912 0.335 1.00 0.00 H HETATM 232 H88 UNL 1 9.232 -4.346 -0.656 1.00 0.00 H HETATM 233 H89 UNL 1 10.915 -3.692 -0.855 1.00 0.00 H HETATM 234 H90 UNL 1 5.651 -1.033 -2.465 1.00 0.00 H HETATM 235 H91 UNL 1 6.494 1.300 -2.147 1.00 0.00 H HETATM 236 H92 UNL 1 8.317 1.439 -3.118 1.00 0.00 H HETATM 237 H93 UNL 1 7.990 -0.378 -0.093 1.00 0.00 H HETATM 238 H94 UNL 1 8.618 1.888 -0.640 1.00 0.00 H HETATM 239 H95 UNL 1 7.997 1.652 1.001 1.00 0.00 H HETATM 240 H96 UNL 1 5.889 2.411 0.049 1.00 0.00 H HETATM 241 H97 UNL 1 6.972 -3.107 2.606 1.00 0.00 H HETATM 242 H98 UNL 1 3.806 -0.994 0.904 1.00 0.00 H HETATM 243 H99 UNL 1 4.191 0.571 1.829 1.00 0.00 H HETATM 244 HA0 UNL 1 4.354 -2.274 3.016 1.00 0.00 H HETATM 245 HA1 UNL 1 2.292 -1.061 2.416 1.00 0.00 H HETATM 246 HA2 UNL 1 4.298 0.221 4.515 1.00 0.00 H HETATM 247 HA3 UNL 1 6.089 -2.185 4.819 1.00 0.00 H HETATM 248 HA4 UNL 1 5.717 -3.282 6.943 1.00 0.00 H HETATM 249 HA5 UNL 1 6.159 -1.841 7.945 1.00 0.00 H HETATM 250 HA6 UNL 1 4.577 -2.576 8.133 1.00 0.00 H HETATM 251 HA7 UNL 1 5.742 1.231 3.097 1.00 0.00 H HETATM 252 HA8 UNL 1 7.637 -0.445 4.852 1.00 0.00 H HETATM 253 HA9 UNL 1 6.973 0.965 6.416 1.00 0.00 H HETATM 254 HB0 UNL 1 8.890 1.142 3.363 1.00 0.00 H HETATM 255 HB1 UNL 1 9.909 1.986 5.093 1.00 0.00 H HETATM 256 HB2 UNL 1 7.003 2.941 3.060 1.00 0.00 H HETATM 257 HB3 UNL 1 7.105 3.191 4.841 1.00 0.00 H HETATM 258 HB4 UNL 1 8.632 4.352 3.010 1.00 0.00 H HETATM 259 HB5 UNL 1 -2.399 -2.646 -4.216 1.00 0.00 H HETATM 260 HB6 UNL 1 -3.783 -4.553 -5.476 1.00 0.00 H HETATM 261 HB7 UNL 1 -5.314 -4.550 -0.715 1.00 0.00 H HETATM 262 HB8 UNL 1 -7.452 -4.767 -0.436 1.00 0.00 H HETATM 263 HB9 UNL 1 -6.271 -2.810 0.804 1.00 0.00 H HETATM 264 HC0 UNL 1 -4.274 -2.050 0.953 1.00 0.00 H HETATM 265 HC1 UNL 1 -6.086 2.823 1.247 1.00 0.00 H HETATM 266 HC2 UNL 1 -4.030 4.690 0.294 1.00 0.00 H HETATM 267 HC3 UNL 1 -5.584 5.378 0.752 1.00 0.00 H HETATM 268 HC4 UNL 1 -5.909 6.610 -1.172 1.00 0.00 H HETATM 269 HC5 UNL 1 -4.222 6.857 -0.623 1.00 0.00 H HETATM 270 HC6 UNL 1 -5.145 5.385 -3.162 1.00 0.00 H HETATM 271 HC7 UNL 1 -4.161 6.826 -2.925 1.00 0.00 H HETATM 272 HC8 UNL 1 -3.333 4.066 -2.097 1.00 0.00 H HETATM 273 HC9 UNL 1 -2.305 5.523 -1.993 1.00 0.00 H HETATM 274 HD0 UNL 1 -3.714 4.495 -4.552 1.00 0.00 H HETATM 275 HD1 UNL 1 -2.506 5.869 -4.396 1.00 0.00 H HETATM 276 HD2 UNL 1 -0.760 4.238 -3.726 1.00 0.00 H HETATM 277 HD3 UNL 1 -1.473 3.898 -5.348 1.00 0.00 H HETATM 278 HD4 UNL 1 -2.350 2.513 -2.753 1.00 0.00 H HETATM 279 HD5 UNL 1 -2.947 2.271 -4.391 1.00 0.00 H HETATM 280 HD6 UNL 1 -0.976 1.495 -5.267 1.00 0.00 H HETATM 281 HD7 UNL 1 0.040 1.979 -3.930 1.00 0.00 H HETATM 282 HD8 UNL 1 -0.448 -0.502 -4.147 1.00 0.00 H HETATM 283 HD9 UNL 1 -2.158 -0.151 -4.280 1.00 0.00 H HETATM 284 HE0 UNL 1 -2.238 0.245 -1.753 1.00 0.00 H HETATM 285 HE1 UNL 1 -1.752 -1.339 -2.321 1.00 0.00 H HETATM 286 HE2 UNL 1 0.606 -0.856 -1.851 1.00 0.00 H HETATM 287 HE3 UNL 1 -0.472 -0.908 -0.445 1.00 0.00 H HETATM 288 HE4 UNL 1 0.699 1.597 -1.841 1.00 0.00 H HETATM 289 HE5 UNL 1 1.326 0.847 -0.352 1.00 0.00 H HETATM 290 HE6 UNL 1 -1.380 2.311 -0.674 1.00 0.00 H HETATM 291 HE7 UNL 1 -0.820 1.470 0.795 1.00 0.00 H HETATM 292 HE8 UNL 1 0.605 3.716 -0.790 1.00 0.00 H HETATM 293 HE9 UNL 1 1.353 2.911 0.603 1.00 0.00 H HETATM 294 HF0 UNL 1 -0.649 3.646 1.965 1.00 0.00 H HETATM 295 HF1 UNL 1 -1.281 4.482 0.522 1.00 0.00 H HETATM 296 HF2 UNL 1 0.712 5.962 0.439 1.00 0.00 H HETATM 297 HF3 UNL 1 1.454 5.084 1.784 1.00 0.00 H HETATM 298 HF4 UNL 1 -1.275 6.535 1.854 1.00 0.00 H HETATM 299 HF5 UNL 1 -0.438 5.721 3.198 1.00 0.00 H HETATM 300 HF6 UNL 1 0.701 8.049 1.640 1.00 0.00 H HETATM 301 HF7 UNL 1 1.516 7.248 3.050 1.00 0.00 H HETATM 302 HF8 UNL 1 -0.435 7.834 4.497 1.00 0.00 H HETATM 303 HF9 UNL 1 0.403 9.275 3.822 1.00 0.00 H HETATM 304 HG0 UNL 1 -2.047 9.490 3.780 1.00 0.00 H HETATM 305 HG1 UNL 1 -2.252 8.046 2.791 1.00 0.00 H HETATM 306 HG2 UNL 1 -0.997 8.926 0.906 1.00 0.00 H HETATM 307 HG3 UNL 1 -2.351 9.977 1.309 1.00 0.00 H HETATM 308 HG4 UNL 1 0.579 10.441 2.216 1.00 0.00 H HETATM 309 HG5 UNL 1 -0.299 11.284 0.888 1.00 0.00 H HETATM 310 HG6 UNL 1 -1.037 11.227 3.883 1.00 0.00 H HETATM 311 HG7 UNL 1 -0.209 12.597 2.986 1.00 0.00 H HETATM 312 HG8 UNL 1 -3.076 11.489 2.497 1.00 0.00 H HETATM 313 HG9 UNL 1 -2.274 12.868 1.591 1.00 0.00 H HETATM 314 HH0 UNL 1 -2.100 13.047 4.580 1.00 0.00 H HETATM 315 HH1 UNL 1 -2.434 14.303 3.317 1.00 0.00 H HETATM 316 HH2 UNL 1 -3.740 13.151 3.891 1.00 0.00 H CONECT 1 2 145 146 147 CONECT 2 3 148 149 CONECT 3 4 150 151 CONECT 4 5 152 153 CONECT 5 6 154 155 CONECT 6 7 156 157 CONECT 7 8 158 159 CONECT 8 9 160 161 CONECT 9 10 162 163 CONECT 10 11 164 165 CONECT 11 12 166 167 CONECT 12 13 168 169 CONECT 13 14 170 171 CONECT 14 15 15 172 CONECT 15 16 173 CONECT 16 17 18 174 CONECT 17 175 CONECT 18 19 117 176 CONECT 19 20 177 178 CONECT 20 21 CONECT 21 22 115 179 CONECT 22 23 CONECT 23 24 26 180 CONECT 24 25 181 182 CONECT 25 183 CONECT 26 27 113 184 CONECT 27 28 CONECT 28 29 111 185 CONECT 29 30 CONECT 30 31 33 186 CONECT 31 32 187 188 CONECT 32 189 CONECT 33 34 49 190 CONECT 34 35 CONECT 35 36 44 191 CONECT 36 37 CONECT 37 38 40 192 CONECT 38 39 193 194 CONECT 39 195 CONECT 40 41 42 196 CONECT 41 197 CONECT 42 43 44 198 CONECT 43 199 CONECT 44 45 200 CONECT 45 46 201 202 CONECT 46 47 48 48 CONECT 47 203 204 205 CONECT 49 50 111 206 CONECT 50 51 CONECT 51 52 55 110 CONECT 52 53 53 54 CONECT 54 207 CONECT 55 56 208 209 CONECT 56 57 58 210 CONECT 57 211 CONECT 58 59 63 212 CONECT 59 60 213 CONECT 60 61 62 62 CONECT 61 214 215 216 CONECT 63 64 110 217 CONECT 64 65 66 218 CONECT 65 219 CONECT 66 67 69 220 CONECT 67 68 221 222 CONECT 68 223 CONECT 69 70 CONECT 70 71 74 109 CONECT 71 72 72 73 CONECT 73 224 CONECT 74 75 225 226 CONECT 75 76 77 227 CONECT 76 228 CONECT 77 78 82 229 CONECT 78 79 230 CONECT 79 80 81 81 CONECT 80 231 232 233 CONECT 82 83 109 234 CONECT 83 84 85 235 CONECT 84 236 CONECT 85 86 88 237 CONECT 86 87 238 239 CONECT 87 240 CONECT 88 89 CONECT 89 90 93 108 CONECT 90 91 91 92 CONECT 92 241 CONECT 93 94 242 243 CONECT 94 95 96 244 CONECT 95 245 CONECT 96 97 101 246 CONECT 97 98 247 CONECT 98 99 100 100 CONECT 99 248 249 250 CONECT 101 102 108 251 CONECT 102 103 104 252 CONECT 103 253 CONECT 104 105 106 254 CONECT 105 255 CONECT 106 107 256 257 CONECT 107 258 CONECT 111 112 259 CONECT 112 260 CONECT 113 114 115 261 CONECT 114 262 CONECT 115 116 263 CONECT 116 264 CONECT 117 118 265 CONECT 118 119 119 120 CONECT 120 121 266 267 CONECT 121 122 268 269 CONECT 122 123 270 271 CONECT 123 124 272 273 CONECT 124 125 274 275 CONECT 125 126 276 277 CONECT 126 127 278 279 CONECT 127 128 280 281 CONECT 128 129 282 283 CONECT 129 130 284 285 CONECT 130 131 286 287 CONECT 131 132 288 289 CONECT 132 133 290 291 CONECT 133 134 292 293 CONECT 134 135 294 295 CONECT 135 136 296 297 CONECT 136 137 298 299 CONECT 137 138 300 301 CONECT 138 139 302 303 CONECT 139 140 304 305 CONECT 140 141 306 307 CONECT 141 142 308 309 CONECT 142 143 310 311 CONECT 143 144 312 313 CONECT 144 314 315 316 END SMILES for HMDB0012050 (Ganglioside GT2 (d18:1/26:0))[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)CCCCCCCCCCCCCCCCCCCCCCCCC)[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@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O INCHI for HMDB0012050 (Ganglioside GT2 (d18:1/26:0))InChI=1S/C98H172N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(118)102-61(62(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-133-91-82(125)81(124)84(70(53-107)135-91)137-92-83(126)89(85(71(54-108)136-92)138-90-60(45-56(3)109)76(119)78(121)67(50-104)134-90)144-98(95(131)132)48-65(116)75(101-59(6)112)88(143-98)80(123)69(52-106)140-97(94(129)130)47-64(115)74(100-58(5)111)87(142-97)79(122)68(51-105)139-96(93(127)128)46-63(114)73(99-57(4)110)86(141-96)77(120)66(117)49-103/h41,43,60-71,73-92,103-108,113-117,119-126H,7-40,42,44-55H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,118)(H,127,128)(H,129,130)(H,131,132)/t60-,61+,62-,63+,64+,65+,66-,67-,68-,69-,70-,71-,73-,74-,75-,76-,77-,78+,79-,80-,81-,82-,83-,84-,85+,86?,87?,88?,89-,90+,91-,92+,96-,97-,98+/m1/s1 3D Structure for HMDB0012050 (Ganglioside GT2 (d18:1/26:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C98H172N4O42 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2078.4159 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2077.144615648 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(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-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(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)CCCCCCCCCCCCCCCCCCCCCCCCC)[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@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C98H172N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(118)102-61(62(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-133-91-82(125)81(124)84(70(53-107)135-91)137-92-83(126)89(85(71(54-108)136-92)138-90-60(45-56(3)109)76(119)78(121)67(50-104)134-90)144-98(95(131)132)48-65(116)75(101-59(6)112)88(143-98)80(123)69(52-106)140-97(94(129)130)47-64(115)74(100-58(5)111)87(142-97)79(122)68(51-105)139-96(93(127)128)46-63(114)73(99-57(4)110)86(141-96)77(120)66(117)49-103/h41,43,60-71,73-92,103-108,113-117,119-126H,7-40,42,44-55H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,118)(H,127,128)(H,129,130)(H,131,132)/t60-,61+,62-,63+,64+,65+,66-,67-,68-,69-,70-,71-,73-,74-,75-,76-,77-,78+,79-,80-,81-,82-,83-,84-,85+,86?,87?,88?,89-,90+,91-,92+,96-,97-,98+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TVRZXCILWOMSRO-OPGDSLMSSA-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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB028719 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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.