Showing metabocard for Ganglioside GT2 (d18:1/26:1(17Z)) (HMDB0012051)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:21:31 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:09 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0012051 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GT2 (d18:1/26:1(17Z)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GT2 (d18:1/26:1(17Z)) 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 (d18:1/26:1(17Z)) 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 HMDB0012051 (Ganglioside GT2 (d18:1/26:1(17Z)))
Mrv0541 02241203282D
144149 0 0 1 0 999 V2000
37.7571 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.0425 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3281 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.6135 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8991 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1845 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4701 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7556 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0411 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3266 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6121 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8977 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1831 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4687 -6.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7881 -7.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5072 -7.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2170 -7.3080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.9360 -7.7126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.6460 -7.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3651 -7.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0749 -7.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7939 -7.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5038 -7.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2228 -7.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9326 -7.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6518 -7.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3616 -7.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0806 -7.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7906 -7.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5097 -7.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2194 -7.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9385 -7.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9452 -8.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2078 -6.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.6484 -7.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7817 -6.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0672 -6.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3527 -6.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6382 -6.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9237 -6.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2092 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4947 -6.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7802 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0658 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3513 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6368 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9223 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9223 -5.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6369 -13.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9224 -13.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2079 -13.5617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9224 -12.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6369 -11.9116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3513 -12.3241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0658 -11.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0658 -11.0866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3513 -10.6741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6369 -11.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9224 -10.6741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9224 -9.8491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1837 -9.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4451 -9.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7207 -9.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2079 -11.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2646 -10.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9852 -10.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5639 -9.8132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9157 -10.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3513 -13.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5169 -8.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5150 -9.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2285 -10.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7996 -10.0548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0861 -9.6407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0880 -8.8157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3745 -8.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6591 -8.8124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6571 -9.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3707 -10.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3687 -10.8765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6533 -11.2874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6514 -12.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3890 -12.5685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0823 -11.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9698 -8.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4232 -8.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7677 -7.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7584 -7.8663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8034 -8.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3060 -4.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6045 -5.7560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0876 -6.3991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3862 -7.1681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2015 -7.2942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7183 -6.6511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4198 -5.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5336 -6.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5000 -8.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2261 -6.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8623 -4.3638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5840 -5.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8724 -6.2776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3473 -6.9138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.6357 -7.6867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4493 -7.8235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9744 -7.1872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6861 -6.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7377 -8.5964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1105 -8.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7704 -5.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6610 -8.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6639 -7.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 -7.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3798 -7.1053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0929 -7.5204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0900 -8.3454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8029 -8.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5188 -8.3504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5217 -7.5254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8088 -7.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8117 -6.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5276 -5.8754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5306 -5.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7934 -4.5934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1057 -6.2150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0986 -5.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4015 -8.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6871 -7.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8321 -8.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4946 -8.8488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7151 -3.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1864 -4.0644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3736 -3.9232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8450 -4.5566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1291 -5.3311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9420 -5.4723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4706 -4.8389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6004 -5.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0321 -4.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0894 -3.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4309 -2.6566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8846 -6.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5448 -7.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6975 -6.8802 0.0000 O 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 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 2 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 1 0 0 0 0
18 33 1 1 0 0 0
17 34 1 6 0 0 0
35 32 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 34 1 0 0 0 0
47 48 2 0 0 0 0
14 36 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
53 52 1 1 0 0 0
53 54 1 0 0 0 0
53 58 1 0 0 0 0
54 55 1 0 0 0 0
54 69 1 6 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 65 1 1 0 0 0
56 68 1 6 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 64 1 6 0 0 0
60 61 1 0 0 0 0
60 63 1 1 0 0 0
61 62 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
74 73 1 1 0 0 0
74 75 1 0 0 0 0
74 79 1 0 0 0 0
75 76 1 0 0 0 0
75 89 1 6 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 85 1 1 0 0 0
77 88 1 6 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 84 1 6 0 0 0
81 82 1 0 0 0 0
81 68 1 1 0 0 0
82 83 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
91 90 1 1 0 0 0
90100 1 0 0 0 0
91 92 1 0 0 0 0
91 96 1 0 0 0 0
92 93 1 0 0 0 0
92 99 1 1 0 0 0
93 94 1 0 0 0 0
93 88 1 1 0 0 0
94 95 1 0 0 0 0
94 98 1 6 0 0 0
95 96 1 0 0 0 0
95 97 1 1 0 0 0
102101 1 1 0 0 0
101110 1 0 0 0 0
102103 1 0 0 0 0
102107 1 0 0 0 0
103104 1 0 0 0 0
103 97 1 6 0 0 0
104105 1 0 0 0 0
104109 1 1 0 0 0
105106 1 0 0 0 0
105108 1 6 0 0 0
106107 1 0 0 0 0
106 15 1 1 0 0 0
111112 1 0 0 0 0
112113 2 0 0 0 0
112114 1 0 0 0 0
115114 1 1 0 0 0
115116 1 0 0 0 0
115120 1 0 0 0 0
116117 1 0 0 0 0
116130 1 6 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
118127 1 1 0 0 0
118 63 1 6 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
121126 1 6 0 0 0
122123 1 0 0 0 0
122125 1 1 0 0 0
123124 1 0 0 0 0
127128 2 0 0 0 0
127129 1 0 0 0 0
132131 1 1 0 0 0
131141 1 0 0 0 0
132133 1 0 0 0 0
132137 1 0 0 0 0
133134 1 0 0 0 0
133140 1 1 0 0 0
134135 1 0 0 0 0
134139 1 1 0 0 0
135136 1 0 0 0 0
135138 1 6 0 0 0
136137 1 0 0 0 0
136 99 1 1 0 0 0
142138 1 0 0 0 0
143142 1 0 0 0 0
144142 2 0 0 0 0
M END
3D MOL for HMDB0012051 (Ganglioside GT2 (d18:1/26:1(17Z)))HMDB0012051
RDKit 3D
Ganglioside GT2 (d18:1/26:1(17Z))
314319 0 0 0 0 0 0 0 0999 V2000
-7.0215 1.2235 5.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0341 0.2148 5.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8080 0.2441 4.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2025 1.6233 4.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7720 2.0148 6.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1535 3.3976 6.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1852 4.3912 5.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6332 5.8114 5.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4708 5.9435 4.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3821 6.7592 3.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4536 7.6738 3.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9184 7.4154 2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4727 6.0306 1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8939 5.9397 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4644 4.5504 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8748 4.4856 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4711 3.1459 -1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4593 2.0176 -1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1585 0.7515 -1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4952 -0.5263 -1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3399 -0.8875 -2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1500 -0.0109 -2.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0184 -0.7724 -3.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8114 0.1216 -3.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3158 -0.6485 -3.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5589 0.1952 -3.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3620 1.4235 -3.8711 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 -0.3392 -3.7836 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0466 0.4009 -3.8048 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1980 1.0110 -2.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2199 1.9624 -2.2324 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0541 2.3662 -0.9327 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7501 2.5862 -0.6844 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3757 3.1148 0.5109 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8402 4.5007 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4445 5.0348 1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5598 3.1565 1.4852 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8075 1.8644 1.9368 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5628 1.6468 3.2787 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6234 1.2139 4.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 -0.1639 3.9505 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4106 -0.5740 2.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6694 0.0581 2.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5885 -0.8882 4.3774 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7697 -2.1846 4.7919 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7005 -2.2882 6.1731 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9159 -2.7439 6.6387 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1856 -4.0695 6.4274 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5471 -4.4243 4.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7843 -5.8227 5.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1317 -4.9677 6.9768 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6036 -5.8663 6.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -4.1994 7.5624 C 0 0 2 0 0 0 0 0 0 0 0 0
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60122 1 0
122123 1 0
37124 1 0
124125 1 0
124126 1 0
126127 1 0
29128 1 0
128129 1 0
128130 1 0
130131 2 0
131132 1 0
132133 1 0
133134 1 0
134135 1 0
135136 1 0
136137 1 0
137138 1 0
138139 1 0
139140 1 0
140141 1 0
141142 1 0
142143 1 0
143144 1 0
126 32 1 0
122 39 1 0
55 46 1 0
121 62 1 0
120 81 1 0
119100 1 0
1145 1 0
1146 1 0
1147 1 0
2148 1 0
2149 1 0
3150 1 0
3151 1 0
4152 1 0
4153 1 0
5154 1 0
5155 1 0
6156 1 0
6157 1 0
7158 1 0
7159 1 0
8160 1 0
8161 1 0
9162 1 0
10163 1 0
11164 1 0
11165 1 0
12166 1 0
12167 1 0
13168 1 0
13169 1 0
14170 1 0
14171 1 0
15172 1 0
15173 1 0
16174 1 0
16175 1 0
17176 1 0
17177 1 0
18178 1 0
18179 1 0
19180 1 0
19181 1 0
20182 1 0
20183 1 0
21184 1 0
21185 1 0
22186 1 0
22187 1 0
23188 1 0
23189 1 0
24190 1 0
24191 1 0
25192 1 0
25193 1 0
28194 1 0
29195 1 6
30196 1 0
30197 1 0
32198 1 1
34199 1 1
35200 1 0
35201 1 0
36202 1 0
37203 1 1
39204 1 1
41205 1 1
42206 1 0
42207 1 0
43208 1 0
44209 1 1
46210 1 1
48211 1 1
49212 1 0
49213 1 0
50214 1 0
51215 1 1
52216 1 0
53217 1 1
54218 1 0
55219 1 6
56220 1 0
56221 1 0
58222 1 0
58223 1 0
58224 1 0
60225 1 1
65226 1 0
66227 1 0
66228 1 0
67229 1 6
68230 1 0
69231 1 1
70232 1 0
72233 1 0
72234 1 0
72235 1 0
74236 1 0
75237 1 6
76238 1 0
77239 1 6
78240 1 0
78241 1 0
79242 1 0
84243 1 0
85244 1 0
85245 1 0
86246 1 1
87247 1 0
88248 1 6
89249 1 0
91250 1 0
91251 1 0
91252 1 0
93253 1 0
94254 1 1
95255 1 0
96256 1 6
97257 1 0
97258 1 0
98259 1 0
103260 1 0
104261 1 0
104262 1 0
105263 1 6
106264 1 0
107265 1 6
108266 1 0
110267 1 0
110268 1 0
110269 1 0
112270 1 0
113271 1 1
114272 1 0
115273 1 6
116274 1 0
117275 1 0
117276 1 0
118277 1 0
122278 1 6
123279 1 0
124280 1 1
125281 1 0
126282 1 6
127283 1 0
128284 1 6
129285 1 0
130286 1 0
131287 1 0
132288 1 0
132289 1 0
133290 1 0
133291 1 0
134292 1 0
134293 1 0
135294 1 0
135295 1 0
136296 1 0
136297 1 0
137298 1 0
137299 1 0
138300 1 0
138301 1 0
139302 1 0
139303 1 0
140304 1 0
140305 1 0
141306 1 0
141307 1 0
142308 1 0
142309 1 0
143310 1 0
143311 1 0
144312 1 0
144313 1 0
144314 1 0
M END
3D SDF for HMDB0012051 (Ganglioside GT2 (d18:1/26:1(17Z)))
Mrv0541 02241203282D
144149 0 0 1 0 999 V2000
37.7571 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.0425 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3281 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.6135 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8991 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1845 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4701 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7556 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0411 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3266 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6121 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8977 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1831 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4687 -6.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7881 -7.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5072 -7.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2170 -7.3080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.9360 -7.7126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.6460 -7.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3651 -7.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0749 -7.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7939 -7.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5038 -7.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2228 -7.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9326 -7.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6518 -7.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3616 -7.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0806 -7.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7906 -7.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5097 -7.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2194 -7.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9385 -7.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9452 -8.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2078 -6.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.6484 -7.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7817 -6.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0672 -6.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3527 -6.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6382 -6.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9237 -6.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2092 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4947 -6.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7802 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0658 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3513 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6368 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9223 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9223 -5.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6369 -13.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9224 -13.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2079 -13.5617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9224 -12.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6369 -11.9116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3513 -12.3241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0658 -11.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0658 -11.0866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3513 -10.6741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6369 -11.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9224 -10.6741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9224 -9.8491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1837 -9.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4451 -9.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7207 -9.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2079 -11.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2646 -10.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9852 -10.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5639 -9.8132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9157 -10.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3513 -13.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5169 -8.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5150 -9.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2285 -10.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7996 -10.0548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0861 -9.6407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0880 -8.8157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3745 -8.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6591 -8.8124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6571 -9.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3707 -10.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3687 -10.8765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6533 -11.2874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6514 -12.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3890 -12.5685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0823 -11.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9698 -8.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4232 -8.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7677 -7.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7584 -7.8663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8034 -8.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3060 -4.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6045 -5.7560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0876 -6.3991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3862 -7.1681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2015 -7.2942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7183 -6.6511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4198 -5.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5336 -6.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5000 -8.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2261 -6.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8623 -4.3638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5840 -5.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8724 -6.2776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3473 -6.9138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.6357 -7.6867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4493 -7.8235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9744 -7.1872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6861 -6.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7377 -8.5964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1105 -8.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7704 -5.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6610 -8.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6639 -7.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 -7.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3798 -7.1053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0929 -7.5204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0900 -8.3454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8029 -8.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5188 -8.3504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5217 -7.5254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8088 -7.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8117 -6.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5276 -5.8754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5306 -5.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7934 -4.5934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1057 -6.2150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0986 -5.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4015 -8.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6871 -7.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8321 -8.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4946 -8.8488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7151 -3.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1864 -4.0644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3736 -3.9232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8450 -4.5566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1291 -5.3311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9420 -5.4723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4706 -4.8389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6004 -5.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0321 -4.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0894 -3.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4309 -2.6566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8846 -6.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5448 -7.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6975 -6.8802 0.0000 O 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 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 2 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 1 0 0 0 0
18 33 1 1 0 0 0
17 34 1 6 0 0 0
35 32 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 34 1 0 0 0 0
47 48 2 0 0 0 0
14 36 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
53 52 1 1 0 0 0
53 54 1 0 0 0 0
53 58 1 0 0 0 0
54 55 1 0 0 0 0
54 69 1 6 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 65 1 1 0 0 0
56 68 1 6 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 64 1 6 0 0 0
60 61 1 0 0 0 0
60 63 1 1 0 0 0
61 62 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
74 73 1 1 0 0 0
74 75 1 0 0 0 0
74 79 1 0 0 0 0
75 76 1 0 0 0 0
75 89 1 6 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 85 1 1 0 0 0
77 88 1 6 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 84 1 6 0 0 0
81 82 1 0 0 0 0
81 68 1 1 0 0 0
82 83 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
91 90 1 1 0 0 0
90100 1 0 0 0 0
91 92 1 0 0 0 0
91 96 1 0 0 0 0
92 93 1 0 0 0 0
92 99 1 1 0 0 0
93 94 1 0 0 0 0
93 88 1 1 0 0 0
94 95 1 0 0 0 0
94 98 1 6 0 0 0
95 96 1 0 0 0 0
95 97 1 1 0 0 0
102101 1 1 0 0 0
101110 1 0 0 0 0
102103 1 0 0 0 0
102107 1 0 0 0 0
103104 1 0 0 0 0
103 97 1 6 0 0 0
104105 1 0 0 0 0
104109 1 1 0 0 0
105106 1 0 0 0 0
105108 1 6 0 0 0
106107 1 0 0 0 0
106 15 1 1 0 0 0
111112 1 0 0 0 0
112113 2 0 0 0 0
112114 1 0 0 0 0
115114 1 1 0 0 0
115116 1 0 0 0 0
115120 1 0 0 0 0
116117 1 0 0 0 0
116130 1 6 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
118127 1 1 0 0 0
118 63 1 6 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
121126 1 6 0 0 0
122123 1 0 0 0 0
122125 1 1 0 0 0
123124 1 0 0 0 0
127128 2 0 0 0 0
127129 1 0 0 0 0
132131 1 1 0 0 0
131141 1 0 0 0 0
132133 1 0 0 0 0
132137 1 0 0 0 0
133134 1 0 0 0 0
133140 1 1 0 0 0
134135 1 0 0 0 0
134139 1 1 0 0 0
135136 1 0 0 0 0
135138 1 6 0 0 0
136137 1 0 0 0 0
136 99 1 1 0 0 0
142138 1 0 0 0 0
143142 1 0 0 0 0
144142 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0012051
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C98H170N4O42/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/h21-22,41,43,60-71,73-92,103-108,113-117,119-126H,7-20,23-40,42,44-55H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,118)(H,127,128)(H,129,130)(H,131,132)/b22-21-,43-41+/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>
SOOFOPKJHSXREC-LMFMSFKQSA-N
> <FORMULA>
C98H170N4O42
> <MOLECULAR_WEIGHT>
2076.4
> <EXACT_MASS>
2075.128965584
> <JCHEM_ACCEPTOR_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
225.45289528973026
> <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,4E)-2-[(17Z)-hexacos-17-enamido]-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>
1.83
> <JCHEM_LOGP>
3.158653713999998
> <ALOGPS_LOGS>
-4.47
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.7736371242830122
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2577427197345887
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476121977780165
> <JCHEM_POLAR_SURFACE_AREA>
740.5000000000005
> <JCHEM_REFRACTIVITY>
503.8860999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
71
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.96e-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,4E)-2-[(17Z)-hexacos-17-enamido]-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 HMDB0012051 (Ganglioside GT2 (d18:1/26:1(17Z)))HMDB0012051
RDKit 3D
Ganglioside GT2 (d18:1/26:1(17Z))
314319 0 0 0 0 0 0 0 0999 V2000
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-2.6065 -1.8164 -7.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1802 0.3583 -5.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2623 2.0930 -6.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5925 0.6663 -8.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3065 -0.4385 -7.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2957 1.4339 -6.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1111 2.5641 -7.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0516 2.6170 -7.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4870 1.2453 2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0632 0.6600 4.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6504 3.3880 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1453 5.7352 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4024 4.5202 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3649 3.9738 -1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0787 0.5489 -4.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9528 -1.8664 -4.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2765 -1.6523 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7822 -0.2752 -3.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1956 -2.1935 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7089 -2.1286 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6536 0.2469 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1660 0.1298 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0995 -1.5699 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6384 -1.6863 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4875 -0.4540 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5972 0.6938 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3788 1.5866 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2885 0.4373 2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4130 2.5973 2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2934 1.4868 3.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3153 3.5809 4.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0130 2.2946 4.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2946 4.4219 3.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2398 3.1114 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4940 4.0638 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2646 5.3598 2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1196 6.0062 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2482 4.7295 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8108 6.9310 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1491 7.1127 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3046 5.1599 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1354 6.4757 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5964 3.8644 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5198 4.3480 -2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9329 5.1744 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
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18 19 1 0
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20 21 1 0
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22 23 1 0
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24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
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31 32 1 0
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40 41 1 0
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42 43 1 0
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48 51 1 0
51 52 1 0
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53 54 1 0
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55 56 1 0
56 57 1 0
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44 60 1 0
60 61 1 0
62 61 1 1
62 63 1 0
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90 91 1 0
90 92 2 0
88 93 1 0
93 94 1 0
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100 99 1 1
100101 1 0
101102 2 0
101103 1 0
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104105 1 0
105106 1 0
105107 1 0
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108109 1 0
109110 1 0
109111 2 0
107112 1 0
112113 1 0
113114 1 0
113115 1 0
115116 1 0
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112119 1 0
93120 1 0
74121 1 0
60122 1 0
122123 1 0
37124 1 0
124125 1 0
124126 1 0
126127 1 0
29128 1 0
128129 1 0
128130 1 0
130131 2 0
131132 1 0
132133 1 0
133134 1 0
134135 1 0
135136 1 0
136137 1 0
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138139 1 0
139140 1 0
140141 1 0
141142 1 0
142143 1 0
143144 1 0
126 32 1 0
122 39 1 0
55 46 1 0
121 62 1 0
120 81 1 0
119100 1 0
1145 1 0
1146 1 0
1147 1 0
2148 1 0
2149 1 0
3150 1 0
3151 1 0
4152 1 0
4153 1 0
5154 1 0
5155 1 0
6156 1 0
6157 1 0
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9162 1 0
10163 1 0
11164 1 0
11165 1 0
12166 1 0
12167 1 0
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14170 1 0
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19180 1 0
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20182 1 0
20183 1 0
21184 1 0
21185 1 0
22186 1 0
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28194 1 0
29195 1 6
30196 1 0
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32198 1 1
34199 1 1
35200 1 0
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37203 1 1
39204 1 1
41205 1 1
42206 1 0
42207 1 0
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44209 1 1
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49212 1 0
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50214 1 0
51215 1 1
52216 1 0
53217 1 1
54218 1 0
55219 1 6
56220 1 0
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58222 1 0
58223 1 0
58224 1 0
60225 1 1
65226 1 0
66227 1 0
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68230 1 0
69231 1 1
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72233 1 0
72234 1 0
72235 1 0
74236 1 0
75237 1 6
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78240 1 0
78241 1 0
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84243 1 0
85244 1 0
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86246 1 1
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88248 1 6
89249 1 0
91250 1 0
91251 1 0
91252 1 0
93253 1 0
94254 1 1
95255 1 0
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103260 1 0
104261 1 0
104262 1 0
105263 1 6
106264 1 0
107265 1 6
108266 1 0
110267 1 0
110268 1 0
110269 1 0
112270 1 0
113271 1 1
114272 1 0
115273 1 6
116274 1 0
117275 1 0
117276 1 0
118277 1 0
122278 1 6
123279 1 0
124280 1 1
125281 1 0
126282 1 6
127283 1 0
128284 1 6
129285 1 0
130286 1 0
131287 1 0
132288 1 0
132289 1 0
133290 1 0
133291 1 0
134292 1 0
134293 1 0
135294 1 0
135295 1 0
136296 1 0
136297 1 0
137298 1 0
137299 1 0
138300 1 0
138301 1 0
139302 1 0
139303 1 0
140304 1 0
140305 1 0
141306 1 0
141307 1 0
142308 1 0
142309 1 0
143310 1 0
143311 1 0
144312 1 0
144313 1 0
144314 1 0
M END
PDB for HMDB0012051 (Ganglioside GT2 (d18:1/26:1(17Z)))HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 70.480 -11.276 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 69.146 -12.046 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 67.812 -11.276 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 66.479 -12.046 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 65.145 -11.276 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 63.811 -12.046 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 62.478 -11.276 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 61.144 -12.046 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 59.810 -11.276 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 58.476 -11.276 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 57.143 -12.046 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 55.809 -11.276 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 54.475 -12.046 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 53.142 -11.276 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 33.204 -13.671 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 34.547 -14.426 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 35.872 -13.642 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 37.214 -14.397 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 38.539 -13.612 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 39.882 -14.367 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 41.206 -13.582 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 42.549 -14.337 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 43.874 -13.552 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 45.216 -14.307 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 46.541 -13.522 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 47.883 -14.277 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 49.208 -13.493 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 50.550 -14.248 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 51.876 -13.463 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 53.218 -14.218 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 54.543 -13.433 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 55.885 -14.188 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 37.231 -15.937 0.000 0.00 0.00 O+0 HETATM 34 N UNK 0 35.855 -12.101 0.000 0.00 0.00 N+0 HETATM 35 C UNK 0 57.210 -13.403 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 51.859 -12.102 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 50.525 -11.332 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 49.192 -12.102 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 47.858 -11.332 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 46.524 -12.102 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 45.191 -11.331 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 43.857 -12.102 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 42.523 -11.331 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 41.189 -12.101 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 39.856 -11.331 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 38.522 -12.101 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 37.188 -11.331 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 37.188 -9.791 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 16.122 -25.315 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 14.788 -24.545 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 13.455 -25.315 0.000 0.00 0.00 O+0 HETATM 52 N UNK 0 14.788 -23.005 0.000 0.00 0.00 N+0 HETATM 53 C UNK 0 16.122 -22.235 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 17.456 -23.005 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 18.789 -22.235 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 18.789 -20.695 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 17.456 -19.925 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 16.122 -20.695 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 14.788 -19.925 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 14.788 -18.385 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 13.410 -17.589 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 12.031 -18.385 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 16.279 -17.181 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 13.455 -20.695 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 19.161 -19.341 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 20.506 -18.675 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 17.853 -18.318 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 20.376 -20.271 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 17.456 -24.545 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 27.098 -16.462 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 27.095 -18.002 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 28.427 -18.775 0.000 0.00 0.00 O+0 HETATM 73 N UNK 0 25.759 -18.769 0.000 0.00 0.00 N+0 HETATM 74 C UNK 0 24.427 -17.996 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 24.431 -16.456 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 23.099 -15.683 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 21.764 -16.450 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 21.760 -17.990 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 23.092 -18.763 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 23.088 -20.303 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 21.753 -21.070 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 21.749 -22.662 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 23.126 -23.461 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 24.420 -21.076 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 20.477 -15.931 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 19.457 -16.799 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 20.100 -14.191 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 21.949 -14.684 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 25.766 -15.689 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 22.971 -9.309 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 23.528 -10.745 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 22.564 -11.945 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 23.121 -13.380 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 24.643 -13.616 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 25.607 -12.415 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 25.050 -10.980 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 27.129 -12.651 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 25.200 -15.051 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 20.955 -11.661 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 24.010 -8.146 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 29.090 -10.275 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 29.628 -11.718 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 28.648 -12.906 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 29.187 -14.349 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 30.705 -14.604 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 31.686 -13.416 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 31.147 -11.973 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 31.244 -16.047 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 28.206 -15.536 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 27.571 -10.020 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 10.567 -15.569 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 10.573 -14.029 0.000 0.00 0.00 C+0 HETATM 113 O UNK 0 9.242 -13.254 0.000 0.00 0.00 O+0 HETATM 114 N UNK 0 11.909 -13.263 0.000 0.00 0.00 N+0 HETATM 115 C UNK 0 13.240 -14.038 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 13.235 -15.578 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 14.565 -16.353 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 15.902 -15.587 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 15.907 -14.047 0.000 0.00 0.00 O+0 HETATM 120 C UNK 0 14.576 -13.273 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 14.582 -11.733 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 15.918 -10.967 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 15.924 -9.375 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 14.548 -8.574 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 16.997 -11.601 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 13.251 -10.958 0.000 0.00 0.00 O+0 HETATM 127 C UNK 0 17.549 -15.328 0.000 0.00 0.00 C+0 HETATM 128 O UNK 0 18.083 -14.371 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 18.353 -16.354 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 12.123 -16.518 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 21.868 -6.405 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 20.881 -7.587 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 19.364 -7.323 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 18.377 -8.506 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 18.908 -9.951 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 20.425 -10.215 0.000 0.00 0.00 C+0 HETATM 137 O UNK 0 21.412 -9.033 0.000 0.00 0.00 O+0 HETATM 138 C UNK 0 17.921 -11.134 0.000 0.00 0.00 C+0 HETATM 139 O UNK 0 16.860 -8.242 0.000 0.00 0.00 O+0 HETATM 140 O UNK 0 18.834 -5.878 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 21.338 -4.959 0.000 0.00 0.00 O+0 HETATM 142 C UNK 0 18.451 -12.579 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 17.817 -13.354 0.000 0.00 0.00 C+0 HETATM 144 O UNK 0 19.969 -12.843 0.000 0.00 0.00 O+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 36 CONECT 15 16 106 CONECT 16 15 17 CONECT 17 16 18 34 CONECT 18 17 19 33 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 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 35 CONECT 33 18 CONECT 34 17 47 CONECT 35 32 CONECT 36 37 14 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 34 48 CONECT 48 47 CONECT 49 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 54 58 CONECT 54 53 55 69 CONECT 55 54 56 CONECT 56 55 57 65 68 CONECT 57 56 58 CONECT 58 53 57 59 CONECT 59 58 60 64 CONECT 60 59 61 63 CONECT 61 60 62 CONECT 62 61 CONECT 63 60 118 CONECT 64 59 CONECT 65 56 66 67 CONECT 66 65 CONECT 67 65 CONECT 68 56 81 CONECT 69 54 CONECT 70 71 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 CONECT 74 73 75 79 CONECT 75 74 76 89 CONECT 76 75 77 CONECT 77 76 78 85 88 CONECT 78 77 79 CONECT 79 74 78 80 CONECT 80 79 81 84 CONECT 81 80 82 68 CONECT 82 81 83 CONECT 83 82 CONECT 84 80 CONECT 85 77 86 87 CONECT 86 85 CONECT 87 85 CONECT 88 77 93 CONECT 89 75 CONECT 90 91 100 CONECT 91 90 92 96 CONECT 92 91 93 99 CONECT 93 92 94 88 CONECT 94 93 95 98 CONECT 95 94 96 97 CONECT 96 91 95 CONECT 97 95 103 CONECT 98 94 CONECT 99 92 136 CONECT 100 90 CONECT 101 102 110 CONECT 102 101 103 107 CONECT 103 102 104 97 CONECT 104 103 105 109 CONECT 105 104 106 108 CONECT 106 105 107 15 CONECT 107 102 106 CONECT 108 105 CONECT 109 104 CONECT 110 101 CONECT 111 112 CONECT 112 111 113 114 CONECT 113 112 CONECT 114 112 115 CONECT 115 114 116 120 CONECT 116 115 117 130 CONECT 117 116 118 CONECT 118 117 119 127 63 CONECT 119 118 120 CONECT 120 115 119 121 CONECT 121 120 122 126 CONECT 122 121 123 125 CONECT 123 122 124 CONECT 124 123 CONECT 125 122 CONECT 126 121 CONECT 127 118 128 129 CONECT 128 127 CONECT 129 127 CONECT 130 116 CONECT 131 132 141 CONECT 132 131 133 137 CONECT 133 132 134 140 CONECT 134 133 135 139 CONECT 135 134 136 138 CONECT 136 135 137 99 CONECT 137 132 136 CONECT 138 135 142 CONECT 139 134 CONECT 140 133 CONECT 141 131 CONECT 142 138 143 144 CONECT 143 142 CONECT 144 142 MASTER 0 0 0 0 0 0 0 0 144 0 298 0 END 3D PDB for HMDB0012051 (Ganglioside GT2 (d18:1/26:1(17Z)))COMPND HMDB0012051 HETATM 1 C1 UNL 1 -7.021 1.223 5.188 1.00 0.00 C HETATM 2 C2 UNL 1 -6.034 0.215 5.741 1.00 0.00 C HETATM 3 C3 UNL 1 -4.808 0.244 4.867 1.00 0.00 C HETATM 4 C4 UNL 1 -4.203 1.623 4.862 1.00 0.00 C HETATM 5 C5 UNL 1 -3.772 2.015 6.239 1.00 0.00 C HETATM 6 C6 UNL 1 -3.153 3.398 6.254 1.00 0.00 C HETATM 7 C7 UNL 1 -4.185 4.391 5.782 1.00 0.00 C HETATM 8 C8 UNL 1 -3.633 5.811 5.811 1.00 0.00 C HETATM 9 C9 UNL 1 -2.471 5.943 4.925 1.00 0.00 C HETATM 10 C10 UNL 1 -2.382 6.759 3.897 1.00 0.00 C HETATM 11 C11 UNL 1 -3.454 7.674 3.476 1.00 0.00 C HETATM 12 C12 UNL 1 -3.918 7.415 2.076 1.00 0.00 C HETATM 13 C13 UNL 1 -4.473 6.031 1.901 1.00 0.00 C HETATM 14 C14 UNL 1 -4.894 5.940 0.429 1.00 0.00 C HETATM 15 C15 UNL 1 -5.464 4.550 0.214 1.00 0.00 C HETATM 16 C16 UNL 1 -5.875 4.486 -1.250 1.00 0.00 C HETATM 17 C17 UNL 1 -6.471 3.146 -1.529 1.00 0.00 C HETATM 18 C18 UNL 1 -5.459 2.018 -1.241 1.00 0.00 C HETATM 19 C19 UNL 1 -6.158 0.752 -1.571 1.00 0.00 C HETATM 20 C20 UNL 1 -5.495 -0.526 -1.368 1.00 0.00 C HETATM 21 C21 UNL 1 -4.340 -0.887 -2.202 1.00 0.00 C HETATM 22 C22 UNL 1 -3.150 -0.011 -2.290 1.00 0.00 C HETATM 23 C23 UNL 1 -2.018 -0.772 -3.017 1.00 0.00 C HETATM 24 C24 UNL 1 -0.811 0.122 -3.116 1.00 0.00 C HETATM 25 C25 UNL 1 0.316 -0.648 -3.749 1.00 0.00 C HETATM 26 C26 UNL 1 1.559 0.195 -3.810 1.00 0.00 C HETATM 27 O1 UNL 1 1.362 1.423 -3.871 1.00 0.00 O HETATM 28 N1 UNL 1 2.835 -0.339 -3.784 1.00 0.00 N HETATM 29 C27 UNL 1 4.047 0.401 -3.805 1.00 0.00 C HETATM 30 C28 UNL 1 4.198 1.011 -2.337 1.00 0.00 C HETATM 31 O2 UNL 1 3.220 1.962 -2.232 1.00 0.00 O HETATM 32 C29 UNL 1 3.054 2.366 -0.933 1.00 0.00 C HETATM 33 O3 UNL 1 1.750 2.586 -0.684 1.00 0.00 O HETATM 34 C30 UNL 1 1.376 3.115 0.511 1.00 0.00 C HETATM 35 C31 UNL 1 0.840 4.501 0.365 1.00 0.00 C HETATM 36 O4 UNL 1 0.445 5.035 1.609 1.00 0.00 O HETATM 37 C32 UNL 1 2.560 3.156 1.485 1.00 0.00 C HETATM 38 O5 UNL 1 2.807 1.864 1.937 1.00 0.00 O HETATM 39 C33 UNL 1 2.563 1.647 3.279 1.00 0.00 C HETATM 40 O6 UNL 1 3.623 1.214 4.027 1.00 0.00 O HETATM 41 C34 UNL 1 3.841 -0.164 3.951 1.00 0.00 C HETATM 42 C35 UNL 1 4.411 -0.574 2.639 1.00 0.00 C HETATM 43 O7 UNL 1 5.669 0.058 2.474 1.00 0.00 O HETATM 44 C36 UNL 1 2.589 -0.888 4.377 1.00 0.00 C HETATM 45 O8 UNL 1 2.770 -2.185 4.792 1.00 0.00 O HETATM 46 C37 UNL 1 2.700 -2.288 6.173 1.00 0.00 C HETATM 47 O9 UNL 1 3.916 -2.744 6.639 1.00 0.00 O HETATM 48 C38 UNL 1 4.186 -4.070 6.427 1.00 0.00 C HETATM 49 C39 UNL 1 4.547 -4.424 4.994 1.00 0.00 C HETATM 50 O10 UNL 1 4.784 -5.823 5.014 1.00 0.00 O HETATM 51 C40 UNL 1 3.132 -4.968 6.977 1.00 0.00 C HETATM 52 O11 UNL 1 2.604 -5.866 6.045 1.00 0.00 O HETATM 53 C41 UNL 1 1.995 -4.199 7.562 1.00 0.00 C HETATM 54 O12 UNL 1 0.943 -5.140 7.729 1.00 0.00 O HETATM 55 C42 UNL 1 1.510 -3.044 6.708 1.00 0.00 C HETATM 56 C43 UNL 1 0.712 -2.136 7.663 1.00 0.00 C HETATM 57 C44 UNL 1 -0.454 -2.827 8.211 1.00 0.00 C HETATM 58 C45 UNL 1 -1.789 -2.751 7.581 1.00 0.00 C HETATM 59 O13 UNL 1 -0.352 -3.496 9.221 1.00 0.00 O HETATM 60 C46 UNL 1 1.487 -0.670 3.412 1.00 0.00 C HETATM 61 O14 UNL 1 1.734 -1.105 2.195 1.00 0.00 O HETATM 62 C47 UNL 1 0.831 -1.797 1.412 1.00 0.00 C HETATM 63 C48 UNL 1 1.699 -2.242 0.271 1.00 0.00 C HETATM 64 O15 UNL 1 2.930 -2.136 0.310 1.00 0.00 O HETATM 65 O16 UNL 1 1.194 -2.793 -0.901 1.00 0.00 O HETATM 66 C49 UNL 1 -0.193 -0.896 0.771 1.00 0.00 C HETATM 67 C50 UNL 1 -1.576 -0.972 1.293 1.00 0.00 C HETATM 68 O17 UNL 1 -2.041 0.260 1.795 1.00 0.00 O HETATM 69 C51 UNL 1 -1.838 -2.068 2.257 1.00 0.00 C HETATM 70 N2 UNL 1 -3.220 -2.456 2.310 1.00 0.00 N HETATM 71 C52 UNL 1 -3.845 -2.917 3.518 1.00 0.00 C HETATM 72 C53 UNL 1 -5.263 -3.329 3.594 1.00 0.00 C HETATM 73 O18 UNL 1 -3.144 -2.971 4.547 1.00 0.00 O HETATM 74 C54 UNL 1 -0.987 -3.273 1.833 1.00 0.00 C HETATM 75 C55 UNL 1 -1.513 -3.847 0.615 1.00 0.00 C HETATM 76 O19 UNL 1 -2.874 -4.103 0.649 1.00 0.00 O HETATM 77 C56 UNL 1 -0.865 -5.102 0.053 1.00 0.00 C HETATM 78 C57 UNL 1 -1.075 -6.257 1.120 1.00 0.00 C HETATM 79 O20 UNL 1 -2.344 -6.758 1.064 1.00 0.00 O HETATM 80 O21 UNL 1 -1.079 -5.464 -1.124 1.00 0.00 O HETATM 81 C58 UNL 1 -1.146 -5.831 -2.318 1.00 0.00 C HETATM 82 C59 UNL 1 -0.533 -7.208 -2.606 1.00 0.00 C HETATM 83 O22 UNL 1 0.038 -7.838 -1.682 1.00 0.00 O HETATM 84 O23 UNL 1 -0.561 -7.824 -3.819 1.00 0.00 O HETATM 85 C60 UNL 1 -0.342 -4.873 -3.217 1.00 0.00 C HETATM 86 C61 UNL 1 -0.477 -5.138 -4.663 1.00 0.00 C HETATM 87 O24 UNL 1 0.133 -4.067 -5.336 1.00 0.00 O HETATM 88 C62 UNL 1 -1.945 -5.144 -5.025 1.00 0.00 C HETATM 89 N3 UNL 1 -2.098 -6.226 -5.987 1.00 0.00 N HETATM 90 C63 UNL 1 -1.824 -6.079 -7.362 1.00 0.00 C HETATM 91 C64 UNL 1 -1.995 -7.189 -8.301 1.00 0.00 C HETATM 92 O25 UNL 1 -1.423 -4.966 -7.787 1.00 0.00 O HETATM 93 C65 UNL 1 -2.803 -5.196 -3.862 1.00 0.00 C HETATM 94 C66 UNL 1 -4.256 -5.315 -4.158 1.00 0.00 C HETATM 95 O26 UNL 1 -4.675 -6.665 -4.379 1.00 0.00 O HETATM 96 C67 UNL 1 -4.988 -4.396 -4.998 1.00 0.00 C HETATM 97 C68 UNL 1 -6.503 -4.532 -4.506 1.00 0.00 C HETATM 98 O27 UNL 1 -6.666 -5.936 -4.316 1.00 0.00 O HETATM 99 O28 UNL 1 -4.668 -3.087 -5.114 1.00 0.00 O HETATM 100 C69 UNL 1 -4.937 -2.433 -6.272 1.00 0.00 C HETATM 101 C70 UNL 1 -6.405 -1.963 -6.279 1.00 0.00 C HETATM 102 O29 UNL 1 -7.013 -1.874 -5.193 1.00 0.00 O HETATM 103 O30 UNL 1 -7.070 -1.643 -7.429 1.00 0.00 O HETATM 104 C71 UNL 1 -4.646 -3.043 -7.561 1.00 0.00 C HETATM 105 C72 UNL 1 -4.657 -2.069 -8.727 1.00 0.00 C HETATM 106 O31 UNL 1 -3.904 -2.707 -9.747 1.00 0.00 O HETATM 107 C73 UNL 1 -3.956 -0.783 -8.422 1.00 0.00 C HETATM 108 N4 UNL 1 -4.776 0.387 -8.403 1.00 0.00 N HETATM 109 C74 UNL 1 -4.614 1.445 -9.345 1.00 0.00 C HETATM 110 C75 UNL 1 -5.463 2.658 -9.316 1.00 0.00 C HETATM 111 O32 UNL 1 -3.722 1.344 -10.226 1.00 0.00 O HETATM 112 C76 UNL 1 -3.325 -0.975 -7.045 1.00 0.00 C HETATM 113 C77 UNL 1 -2.594 0.313 -6.767 1.00 0.00 C HETATM 114 O33 UNL 1 -3.430 1.413 -6.883 1.00 0.00 O HETATM 115 C78 UNL 1 -1.361 0.443 -7.669 1.00 0.00 C HETATM 116 O34 UNL 1 -0.605 -0.708 -7.491 1.00 0.00 O HETATM 117 C79 UNL 1 -0.555 1.613 -7.112 1.00 0.00 C HETATM 118 O35 UNL 1 0.660 1.723 -7.789 1.00 0.00 O HETATM 119 O36 UNL 1 -4.348 -1.113 -6.117 1.00 0.00 O HETATM 120 O37 UNL 1 -2.435 -5.969 -2.775 1.00 0.00 O HETATM 121 O38 UNL 1 0.352 -2.973 1.892 1.00 0.00 O HETATM 122 C80 UNL 1 1.296 0.866 3.509 1.00 0.00 C HETATM 123 O39 UNL 1 0.970 1.087 4.867 1.00 0.00 O HETATM 124 C81 UNL 1 3.733 3.841 0.858 1.00 0.00 C HETATM 125 O40 UNL 1 3.810 5.200 1.167 1.00 0.00 O HETATM 126 C82 UNL 1 3.832 3.669 -0.637 1.00 0.00 C HETATM 127 O41 UNL 1 5.164 3.524 -1.044 1.00 0.00 O HETATM 128 C83 UNL 1 5.319 -0.308 -4.018 1.00 0.00 C HETATM 129 O42 UNL 1 5.420 -1.051 -5.178 1.00 0.00 O HETATM 130 C84 UNL 1 5.866 -1.022 -2.846 1.00 0.00 C HETATM 131 C85 UNL 1 7.154 -0.904 -2.556 1.00 0.00 C HETATM 132 C86 UNL 1 7.862 -1.537 -1.434 1.00 0.00 C HETATM 133 C87 UNL 1 8.469 -0.431 -0.579 1.00 0.00 C HETATM 134 C88 UNL 1 9.250 -0.963 0.570 1.00 0.00 C HETATM 135 C89 UNL 1 9.880 0.068 1.454 1.00 0.00 C HETATM 136 C90 UNL 1 8.926 0.998 2.125 1.00 0.00 C HETATM 137 C91 UNL 1 9.711 1.980 2.987 1.00 0.00 C HETATM 138 C92 UNL 1 8.732 2.915 3.672 1.00 0.00 C HETATM 139 C93 UNL 1 7.918 3.738 2.729 1.00 0.00 C HETATM 140 C94 UNL 1 8.773 4.650 1.872 1.00 0.00 C HETATM 141 C95 UNL 1 7.863 5.426 0.961 1.00 0.00 C HETATM 142 C96 UNL 1 8.590 6.386 0.073 1.00 0.00 C HETATM 143 C97 UNL 1 9.602 5.731 -0.841 1.00 0.00 C HETATM 144 C98 UNL 1 8.865 4.742 -1.722 1.00 0.00 C HETATM 145 H1 UNL 1 -6.972 1.088 4.065 1.00 0.00 H HETATM 146 H2 UNL 1 -6.714 2.237 5.474 1.00 0.00 H HETATM 147 H3 UNL 1 -8.050 0.962 5.519 1.00 0.00 H HETATM 148 H4 UNL 1 -5.769 0.371 6.796 1.00 0.00 H HETATM 149 H5 UNL 1 -6.489 -0.810 5.693 1.00 0.00 H HETATM 150 H6 UNL 1 -5.091 -0.081 3.839 1.00 0.00 H HETATM 151 H7 UNL 1 -4.042 -0.499 5.249 1.00 0.00 H HETATM 152 H8 UNL 1 -4.951 2.302 4.419 1.00 0.00 H HETATM 153 H9 UNL 1 -3.338 1.590 4.159 1.00 0.00 H HETATM 154 H10 UNL 1 -4.671 1.996 6.923 1.00 0.00 H HETATM 155 H11 UNL 1 -3.025 1.300 6.658 1.00 0.00 H HETATM 156 H12 UNL 1 -2.287 3.373 5.548 1.00 0.00 H HETATM 157 H13 UNL 1 -2.787 3.695 7.255 1.00 0.00 H HETATM 158 H14 UNL 1 -4.414 4.153 4.710 1.00 0.00 H HETATM 159 H15 UNL 1 -5.073 4.307 6.420 1.00 0.00 H HETATM 160 H16 UNL 1 -3.289 5.961 6.872 1.00 0.00 H HETATM 161 H17 UNL 1 -4.430 6.551 5.649 1.00 0.00 H HETATM 162 H18 UNL 1 -1.598 5.309 5.142 1.00 0.00 H HETATM 163 H19 UNL 1 -1.459 6.768 3.315 1.00 0.00 H HETATM 164 H20 UNL 1 -4.297 7.766 4.169 1.00 0.00 H HETATM 165 H21 UNL 1 -2.966 8.709 3.428 1.00 0.00 H HETATM 166 H22 UNL 1 -4.746 8.118 1.799 1.00 0.00 H HETATM 167 H23 UNL 1 -3.055 7.527 1.387 1.00 0.00 H HETATM 168 H24 UNL 1 -3.744 5.230 2.073 1.00 0.00 H HETATM 169 H25 UNL 1 -5.398 5.858 2.497 1.00 0.00 H HETATM 170 H26 UNL 1 -5.712 6.653 0.210 1.00 0.00 H HETATM 171 H27 UNL 1 -4.038 6.060 -0.255 1.00 0.00 H HETATM 172 H28 UNL 1 -6.338 4.323 0.817 1.00 0.00 H HETATM 173 H29 UNL 1 -4.596 3.859 0.391 1.00 0.00 H HETATM 174 H30 UNL 1 -4.978 4.630 -1.893 1.00 0.00 H HETATM 175 H31 UNL 1 -6.661 5.242 -1.471 1.00 0.00 H HETATM 176 H32 UNL 1 -7.382 2.949 -0.948 1.00 0.00 H HETATM 177 H33 UNL 1 -6.744 3.116 -2.606 1.00 0.00 H HETATM 178 H34 UNL 1 -5.185 2.041 -0.158 1.00 0.00 H HETATM 179 H35 UNL 1 -4.553 2.165 -1.811 1.00 0.00 H HETATM 180 H36 UNL 1 -6.408 0.820 -2.689 1.00 0.00 H HETATM 181 H37 UNL 1 -7.186 0.693 -1.107 1.00 0.00 H HETATM 182 H38 UNL 1 -5.184 -0.671 -0.270 1.00 0.00 H HETATM 183 H39 UNL 1 -6.306 -1.334 -1.522 1.00 0.00 H HETATM 184 H40 UNL 1 -4.759 -1.115 -3.241 1.00 0.00 H HETATM 185 H41 UNL 1 -3.955 -1.945 -1.927 1.00 0.00 H HETATM 186 H42 UNL 1 -2.778 0.287 -1.325 1.00 0.00 H HETATM 187 H43 UNL 1 -3.336 0.914 -2.908 1.00 0.00 H HETATM 188 H44 UNL 1 -2.294 -1.156 -3.978 1.00 0.00 H HETATM 189 H45 UNL 1 -1.822 -1.661 -2.345 1.00 0.00 H HETATM 190 H46 UNL 1 -1.073 0.993 -3.731 1.00 0.00 H HETATM 191 H47 UNL 1 -0.523 0.545 -2.126 1.00 0.00 H HETATM 192 H48 UNL 1 0.500 -1.615 -3.258 1.00 0.00 H HETATM 193 H49 UNL 1 0.031 -0.884 -4.802 1.00 0.00 H HETATM 194 H50 UNL 1 2.912 -1.406 -3.740 1.00 0.00 H HETATM 195 H51 UNL 1 3.960 1.314 -4.390 1.00 0.00 H HETATM 196 H52 UNL 1 5.223 1.373 -2.302 1.00 0.00 H HETATM 197 H53 UNL 1 4.097 0.139 -1.670 1.00 0.00 H HETATM 198 H54 UNL 1 3.530 1.635 -0.242 1.00 0.00 H HETATM 199 H55 UNL 1 0.577 2.513 0.996 1.00 0.00 H HETATM 200 H56 UNL 1 1.548 5.248 -0.035 1.00 0.00 H HETATM 201 H57 UNL 1 -0.047 4.559 -0.299 1.00 0.00 H HETATM 202 H58 UNL 1 -0.535 4.912 1.721 1.00 0.00 H HETATM 203 H59 UNL 1 2.221 3.753 2.345 1.00 0.00 H HETATM 204 H60 UNL 1 2.285 2.669 3.696 1.00 0.00 H HETATM 205 H61 UNL 1 4.612 -0.382 4.733 1.00 0.00 H HETATM 206 H62 UNL 1 3.823 -0.188 1.778 1.00 0.00 H HETATM 207 H63 UNL 1 4.602 -1.647 2.637 1.00 0.00 H HETATM 208 H64 UNL 1 6.145 -0.367 1.691 1.00 0.00 H HETATM 209 H65 UNL 1 2.305 -0.296 5.326 1.00 0.00 H HETATM 210 H66 UNL 1 2.583 -1.248 6.622 1.00 0.00 H HETATM 211 H67 UNL 1 5.131 -4.291 7.009 1.00 0.00 H HETATM 212 H68 UNL 1 3.760 -4.186 4.271 1.00 0.00 H HETATM 213 H69 UNL 1 5.524 -3.955 4.785 1.00 0.00 H HETATM 214 H70 UNL 1 4.197 -6.296 4.374 1.00 0.00 H HETATM 215 H71 UNL 1 3.528 -5.616 7.818 1.00 0.00 H HETATM 216 H72 UNL 1 2.107 -6.546 6.587 1.00 0.00 H HETATM 217 H73 UNL 1 2.222 -3.778 8.569 1.00 0.00 H HETATM 218 H74 UNL 1 1.120 -5.710 8.527 1.00 0.00 H HETATM 219 H75 UNL 1 0.876 -3.480 5.927 1.00 0.00 H HETATM 220 H76 UNL 1 0.363 -1.223 7.139 1.00 0.00 H HETATM 221 H77 UNL 1 1.447 -1.827 8.442 1.00 0.00 H HETATM 222 H78 UNL 1 -2.079 -3.632 7.011 1.00 0.00 H HETATM 223 H79 UNL 1 -1.891 -1.856 6.910 1.00 0.00 H HETATM 224 H80 UNL 1 -2.599 -2.600 8.351 1.00 0.00 H HETATM 225 H81 UNL 1 0.537 -1.013 3.890 1.00 0.00 H HETATM 226 H82 UNL 1 1.582 -3.650 -1.302 1.00 0.00 H HETATM 227 H83 UNL 1 0.235 0.154 0.831 1.00 0.00 H HETATM 228 H84 UNL 1 -0.193 -1.073 -0.324 1.00 0.00 H HETATM 229 H85 UNL 1 -2.284 -1.170 0.425 1.00 0.00 H HETATM 230 H86 UNL 1 -2.898 0.124 2.224 1.00 0.00 H HETATM 231 H87 UNL 1 -1.588 -1.833 3.329 1.00 0.00 H HETATM 232 H88 UNL 1 -3.883 -2.395 1.483 1.00 0.00 H HETATM 233 H89 UNL 1 -5.854 -2.418 3.821 1.00 0.00 H HETATM 234 H90 UNL 1 -5.369 -4.095 4.400 1.00 0.00 H HETATM 235 H91 UNL 1 -5.533 -3.772 2.608 1.00 0.00 H HETATM 236 H92 UNL 1 -1.149 -3.979 2.704 1.00 0.00 H HETATM 237 H93 UNL 1 -1.411 -3.075 -0.209 1.00 0.00 H HETATM 238 H94 UNL 1 -3.069 -4.652 1.439 1.00 0.00 H HETATM 239 H95 UNL 1 0.226 -4.948 0.254 1.00 0.00 H HETATM 240 H96 UNL 1 -0.921 -5.844 2.126 1.00 0.00 H HETATM 241 H97 UNL 1 -0.283 -6.989 0.950 1.00 0.00 H HETATM 242 H98 UNL 1 -2.393 -7.607 0.526 1.00 0.00 H HETATM 243 H99 UNL 1 -1.074 -8.687 -4.023 1.00 0.00 H HETATM 244 HA0 UNL 1 0.746 -5.114 -2.980 1.00 0.00 H HETATM 245 HA1 UNL 1 -0.567 -3.825 -2.986 1.00 0.00 H HETATM 246 HA2 UNL 1 0.065 -6.038 -5.028 1.00 0.00 H HETATM 247 HA3 UNL 1 0.679 -4.358 -6.086 1.00 0.00 H HETATM 248 HA4 UNL 1 -2.091 -4.209 -5.628 1.00 0.00 H HETATM 249 HA5 UNL 1 -2.429 -7.134 -5.643 1.00 0.00 H HETATM 250 HA6 UNL 1 -1.639 -6.873 -9.323 1.00 0.00 H HETATM 251 HA7 UNL 1 -3.054 -7.505 -8.447 1.00 0.00 H HETATM 252 HA8 UNL 1 -1.377 -8.084 -8.060 1.00 0.00 H HETATM 253 HA9 UNL 1 -2.732 -4.130 -3.410 1.00 0.00 H HETATM 254 HB0 UNL 1 -4.715 -5.191 -3.074 1.00 0.00 H HETATM 255 HB1 UNL 1 -4.744 -6.698 -5.378 1.00 0.00 H HETATM 256 HB2 UNL 1 -5.167 -4.807 -6.042 1.00 0.00 H HETATM 257 HB3 UNL 1 -7.173 -4.338 -5.349 1.00 0.00 H HETATM 258 HB4 UNL 1 -6.646 -4.057 -3.568 1.00 0.00 H HETATM 259 HB5 UNL 1 -7.638 -6.099 -4.397 1.00 0.00 H HETATM 260 HB6 UNL 1 -7.825 -0.998 -7.447 1.00 0.00 H HETATM 261 HB7 UNL 1 -5.417 -3.802 -7.837 1.00 0.00 H HETATM 262 HB8 UNL 1 -3.630 -3.478 -7.543 1.00 0.00 H HETATM 263 HB9 UNL 1 -5.633 -1.903 -9.173 1.00 0.00 H HETATM 264 HC0 UNL 1 -4.226 -2.388 -10.642 1.00 0.00 H HETATM 265 HC1 UNL 1 -3.115 -0.588 -9.132 1.00 0.00 H HETATM 266 HC2 UNL 1 -5.540 0.546 -7.691 1.00 0.00 H HETATM 267 HC3 UNL 1 -6.545 2.437 -9.380 1.00 0.00 H HETATM 268 HC4 UNL 1 -5.130 3.375 -10.092 1.00 0.00 H HETATM 269 HC5 UNL 1 -5.349 3.213 -8.343 1.00 0.00 H HETATM 270 HC6 UNL 1 -2.607 -1.816 -7.040 1.00 0.00 H HETATM 271 HC7 UNL 1 -2.180 0.358 -5.737 1.00 0.00 H HETATM 272 HC8 UNL 1 -3.262 2.093 -6.177 1.00 0.00 H HETATM 273 HC9 UNL 1 -1.593 0.666 -8.703 1.00 0.00 H HETATM 274 HD0 UNL 1 0.307 -0.439 -7.230 1.00 0.00 H HETATM 275 HD1 UNL 1 -0.296 1.434 -6.052 1.00 0.00 H HETATM 276 HD2 UNL 1 -1.111 2.564 -7.164 1.00 0.00 H HETATM 277 HD3 UNL 1 1.052 2.617 -7.646 1.00 0.00 H HETATM 278 HD4 UNL 1 0.487 1.245 2.933 1.00 0.00 H HETATM 279 HD5 UNL 1 0.063 0.660 4.967 1.00 0.00 H HETATM 280 HD6 UNL 1 4.650 3.388 1.295 1.00 0.00 H HETATM 281 HD7 UNL 1 4.145 5.735 0.396 1.00 0.00 H HETATM 282 HD8 UNL 1 3.402 4.520 -1.150 1.00 0.00 H HETATM 283 HD9 UNL 1 5.365 3.974 -1.900 1.00 0.00 H HETATM 284 HE0 UNL 1 6.079 0.549 -4.208 1.00 0.00 H HETATM 285 HE1 UNL 1 5.953 -1.866 -4.967 1.00 0.00 H HETATM 286 HE2 UNL 1 5.277 -1.652 -2.188 1.00 0.00 H HETATM 287 HE3 UNL 1 7.782 -0.275 -3.211 1.00 0.00 H HETATM 288 HE4 UNL 1 7.196 -2.193 -0.823 1.00 0.00 H HETATM 289 HE5 UNL 1 8.709 -2.129 -1.837 1.00 0.00 H HETATM 290 HE6 UNL 1 7.654 0.247 -0.321 1.00 0.00 H HETATM 291 HE7 UNL 1 9.166 0.130 -1.251 1.00 0.00 H HETATM 292 HE8 UNL 1 10.099 -1.570 0.139 1.00 0.00 H HETATM 293 HE9 UNL 1 8.638 -1.686 1.150 1.00 0.00 H HETATM 294 HF0 UNL 1 10.487 -0.454 2.231 1.00 0.00 H HETATM 295 HF1 UNL 1 10.597 0.694 0.875 1.00 0.00 H HETATM 296 HF2 UNL 1 8.379 1.587 1.387 1.00 0.00 H HETATM 297 HF3 UNL 1 8.288 0.437 2.851 1.00 0.00 H HETATM 298 HF4 UNL 1 10.413 2.597 2.395 1.00 0.00 H HETATM 299 HF5 UNL 1 10.293 1.487 3.773 1.00 0.00 H HETATM 300 HF6 UNL 1 9.315 3.581 4.329 1.00 0.00 H HETATM 301 HF7 UNL 1 8.013 2.295 4.266 1.00 0.00 H HETATM 302 HF8 UNL 1 7.295 4.422 3.355 1.00 0.00 H HETATM 303 HF9 UNL 1 7.240 3.111 2.143 1.00 0.00 H HETATM 304 HG0 UNL 1 9.494 4.064 1.291 1.00 0.00 H HETATM 305 HG1 UNL 1 9.265 5.360 2.575 1.00 0.00 H HETATM 306 HG2 UNL 1 7.120 6.006 1.534 1.00 0.00 H HETATM 307 HG3 UNL 1 7.248 4.729 0.316 1.00 0.00 H HETATM 308 HG4 UNL 1 7.811 6.931 -0.518 1.00 0.00 H HETATM 309 HG5 UNL 1 9.149 7.113 0.699 1.00 0.00 H HETATM 310 HG6 UNL 1 10.305 5.160 -0.210 1.00 0.00 H HETATM 311 HG7 UNL 1 10.135 6.476 -1.461 1.00 0.00 H HETATM 312 HG8 UNL 1 8.596 3.864 -1.079 1.00 0.00 H HETATM 313 HG9 UNL 1 9.520 4.348 -2.532 1.00 0.00 H HETATM 314 HH0 UNL 1 7.933 5.174 -2.132 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 10 162 CONECT 10 11 163 CONECT 11 12 164 165 CONECT 12 13 166 167 CONECT 13 14 168 169 CONECT 14 15 170 171 CONECT 15 16 172 173 CONECT 16 17 174 175 CONECT 17 18 176 177 CONECT 18 19 178 179 CONECT 19 20 180 181 CONECT 20 21 182 183 CONECT 21 22 184 185 CONECT 22 23 186 187 CONECT 23 24 188 189 CONECT 24 25 190 191 CONECT 25 26 192 193 CONECT 26 27 27 28 CONECT 28 29 194 CONECT 29 30 128 195 CONECT 30 31 196 197 CONECT 31 32 CONECT 32 33 126 198 CONECT 33 34 CONECT 34 35 37 199 CONECT 35 36 200 201 CONECT 36 202 CONECT 37 38 124 203 CONECT 38 39 CONECT 39 40 122 204 CONECT 40 41 CONECT 41 42 44 205 CONECT 42 43 206 207 CONECT 43 208 CONECT 44 45 60 209 CONECT 45 46 CONECT 46 47 55 210 CONECT 47 48 CONECT 48 49 51 211 CONECT 49 50 212 213 CONECT 50 214 CONECT 51 52 53 215 CONECT 52 216 CONECT 53 54 55 217 CONECT 54 218 CONECT 55 56 219 CONECT 56 57 220 221 CONECT 57 58 59 59 CONECT 58 222 223 224 CONECT 60 61 122 225 CONECT 61 62 CONECT 62 63 66 121 CONECT 63 64 64 65 CONECT 65 226 CONECT 66 67 227 228 CONECT 67 68 69 229 CONECT 68 230 CONECT 69 70 74 231 CONECT 70 71 232 CONECT 71 72 73 73 CONECT 72 233 234 235 CONECT 74 75 121 236 CONECT 75 76 77 237 CONECT 76 238 CONECT 77 78 80 239 CONECT 78 79 240 241 CONECT 79 242 CONECT 80 81 CONECT 81 82 85 120 CONECT 82 83 83 84 CONECT 84 243 CONECT 85 86 244 245 CONECT 86 87 88 246 CONECT 87 247 CONECT 88 89 93 248 CONECT 89 90 249 CONECT 90 91 92 92 CONECT 91 250 251 252 CONECT 93 94 120 253 CONECT 94 95 96 254 CONECT 95 255 CONECT 96 97 99 256 CONECT 97 98 257 258 CONECT 98 259 CONECT 99 100 CONECT 100 101 104 119 CONECT 101 102 102 103 CONECT 103 260 CONECT 104 105 261 262 CONECT 105 106 107 263 CONECT 106 264 CONECT 107 108 112 265 CONECT 108 109 266 CONECT 109 110 111 111 CONECT 110 267 268 269 CONECT 112 113 119 270 CONECT 113 114 115 271 CONECT 114 272 CONECT 115 116 117 273 CONECT 116 274 CONECT 117 118 275 276 CONECT 118 277 CONECT 122 123 278 CONECT 123 279 CONECT 124 125 126 280 CONECT 125 281 CONECT 126 127 282 CONECT 127 283 CONECT 128 129 130 284 CONECT 129 285 CONECT 130 131 131 286 CONECT 131 132 287 CONECT 132 133 288 289 CONECT 133 134 290 291 CONECT 134 135 292 293 CONECT 135 136 294 295 CONECT 136 137 296 297 CONECT 137 138 298 299 CONECT 138 139 300 301 CONECT 139 140 302 303 CONECT 140 141 304 305 CONECT 141 142 306 307 CONECT 142 143 308 309 CONECT 143 144 310 311 CONECT 144 312 313 314 END SMILES for HMDB0012051 (Ganglioside GT2 (d18:1/26:1(17Z)))CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC INCHI for HMDB0012051 (Ganglioside GT2 (d18:1/26:1(17Z)))InChI=1S/C98H170N4O42/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/h21-22,41,43,60-71,73-92,103-108,113-117,119-126H,7-20,23-40,42,44-55H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,118)(H,127,128)(H,129,130)(H,131,132)/b22-21-,43-41+/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 HMDB0012051 (Ganglioside GT2 (d18:1/26:1(17Z))) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C98H170N4O42 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2076.4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2075.128965584 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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,4E)-2-[(17Z)-hexacos-17-enamido]-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,4E)-2-[(17Z)-hexacos-17-enamido]-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 | CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C98H170N4O42/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/h21-22,41,43,60-71,73-92,103-108,113-117,119-126H,7-20,23-40,42,44-55H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,118)(H,127,128)(H,129,130)(H,131,132)/b22-21-,43-41+/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 | SOOFOPKJHSXREC-LMFMSFKQSA-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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB028720 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 53481327 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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.