Showing metabocard for Ganglioside GT1b (d18:1/26:1(17Z)) (HMDB0011991)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:20:29 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:07 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0011991 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GT1b (d18:1/26:1(17Z)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GT1b (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 GT1b (d18:1/26:1(17Z)) is a GT1b 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 HMDB0011991 (Ganglioside GT1b (d18:1/26:1(17Z)))
Mrv0541 02241203032D
155161 0 0 1 0 999 V2000
37.7568 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.0423 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3279 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.6133 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8989 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1843 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4699 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7554 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0410 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3264 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6120 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8975 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1830 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4685 -6.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7880 -7.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5070 -7.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2169 -7.3079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.9359 -7.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.6458 -7.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3650 -7.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0748 -7.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7938 -7.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5037 -7.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2227 -7.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9325 -7.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6516 -7.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3614 -7.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0805 -7.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7904 -7.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5095 -7.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2193 -7.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9383 -7.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9451 -8.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2077 -6.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.6483 -7.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7815 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0670 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3525 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6380 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9236 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2090 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4946 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7801 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0656 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3512 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6367 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9222 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9222 -5.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6368 -13.5616 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 -13.5616 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
8.6368 -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
10.0657 -11.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0657 -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
8.6368 -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 -9.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4450 -9.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6610 -9.4226 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 -10.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9852 -10.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5638 -9.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9156 -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
14.5168 -8.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5149 -9.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2284 -10.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7995 -10.0548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0860 -9.6407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0879 -8.8157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3744 -8.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6590 -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
12.3706 -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
11.6513 -12.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3890 -12.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0822 -11.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9698 -8.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4231 -8.9996 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 -7.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8033 -8.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3059 -4.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6044 -5.7560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0876 -6.3990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3861 -7.1681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2014 -7.2941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7182 -6.6511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4197 -5.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5335 -6.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4999 -8.0632 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
12.8622 -4.3638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5839 -5.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8723 -6.2776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3472 -6.9137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.6356 -7.6867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4492 -7.8234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9743 -7.1871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6860 -6.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7376 -8.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1104 -8.3229 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
11.4603 -3.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9906 -4.0768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1684 -4.0091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6988 -4.6874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0513 -5.4333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8736 -5.5009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3432 -4.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5807 -6.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8765 -4.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8158 -3.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1078 -2.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7601 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2764 -6.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4231 -5.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1037 -1.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6356 -2.4504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8132 -2.3848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3453 -3.0642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6997 -3.8092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5221 -3.8748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9901 -3.1954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2317 -4.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5030 -3.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4589 -1.6398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7493 -1.0260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1547 -5.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4402 -5.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7257 -5.7806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4402 -4.5431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1547 -4.1306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8691 -4.5431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5836 -4.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5836 -3.3056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8691 -2.8931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1547 -3.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4402 -2.8931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4402 -2.0681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7015 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9629 -2.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1788 -1.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7257 -3.3056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9017 -2.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2904 -1.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5925 -2.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8691 -5.3681 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
112111 1 1 0 0 0
111121 1 0 0 0 0
112113 1 0 0 0 0
112117 1 0 0 0 0
113114 1 0 0 0 0
113120 1 1 0 0 0
114115 1 0 0 0 0
114119 1 1 0 0 0
115116 1 0 0 0 0
115118 1 6 0 0 0
116117 1 0 0 0 0
116 99 1 1 0 0 0
122118 1 0 0 0 0
123122 1 0 0 0 0
124122 2 0 0 0 0
126125 1 1 0 0 0
125135 1 0 0 0 0
126127 1 0 0 0 0
126131 1 0 0 0 0
127128 1 0 0 0 0
127134 1 1 0 0 0
128129 1 0 0 0 0
128133 1 1 0 0 0
129130 1 0 0 0 0
129132 1 6 0 0 0
130131 1 0 0 0 0
130119 1 1 0 0 0
136137 1 0 0 0 0
137138 2 0 0 0 0
137139 1 0 0 0 0
140139 1 1 0 0 0
140141 1 0 0 0 0
140145 1 0 0 0 0
141142 1 0 0 0 0
141155 1 6 0 0 0
142143 1 0 0 0 0
143144 1 0 0 0 0
143152 1 1 0 0 0
143133 1 6 0 0 0
144145 1 0 0 0 0
145146 1 0 0 0 0
146147 1 0 0 0 0
146151 1 6 0 0 0
147148 1 0 0 0 0
147150 1 1 0 0 0
148149 1 0 0 0 0
152153 2 0 0 0 0
152154 1 0 0 0 0
M END
3D MOL for HMDB0011991 (Ganglioside GT1b (d18:1/26:1(17Z)))HMDB0011991
RDKit 3D
Ganglioside GT1b (d18:1/26:1(17Z))
335341 0 0 0 0 0 0 0 0999 V2000
8.5787 6.9483 -4.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7873 5.8790 -3.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1828 6.3188 -2.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4256 5.2170 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7975 5.6975 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0060 4.6761 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3978 3.3346 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6598 2.4479 2.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1164 1.0986 1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8497 0.0147 1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2687 -0.0600 2.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1550 -0.6736 1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0409 -2.0508 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1122 -3.1735 1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9482 -3.3367 2.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7015 -3.7108 1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4541 -3.8075 2.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4213 -4.7918 3.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9848 -4.6953 4.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8537 -5.6651 5.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5027 -5.6784 6.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 -6.0622 5.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0769 -6.1855 5.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 -4.9688 6.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1302 -3.8451 5.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3251 -2.6856 6.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0385 -2.7005 7.6991 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0300 -1.5681 5.9585 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3741 -0.4505 6.8901 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5323 0.6910 6.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 1.8484 7.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4341 2.6327 6.6545 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6096 2.3313 7.4658 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6846 2.2712 6.5584 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9421 2.2967 7.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9477 1.1721 8.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6059 3.4666 5.5943 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8973 3.3249 4.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2592 3.1754 3.2245 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0011991 (Ganglioside GT1b (d18:1/26:1(17Z)))
Mrv0541 02241203032D
155161 0 0 1 0 999 V2000
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M END
> <DATABASE_ID>
HMDB0011991
> <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]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[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](O)CO)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/C104H180N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(126)108-62(63(120)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)56-142-96-84(133)83(132)88(72(54-114)145-96)148-98-86(135)94(155-104(101(140)141)48-66(123)77(107-60(6)119)92(153-104)82(131)71(53-113)150-102(99(136)137)46-64(121)75(105-58(4)117)90(151-102)78(127)67(124)49-109)89(73(55-115)146-98)149-95-61(45-57(3)116)87(80(129)69(51-111)143-95)147-97-85(134)93(81(130)70(52-112)144-97)154-103(100(138)139)47-65(122)76(106-59(5)118)91(152-103)79(128)68(125)50-110/h21-22,41,43,61-73,75-98,109-115,120-125,127-135H,7-20,23-40,42,44-56H2,1-6H3,(H,105,117)(H,106,118)(H,107,119)(H,108,126)(H,136,137)(H,138,139)(H,140,141)/b22-21-,43-41+/t61-,62+,63-,64+,65+,66+,67-,68-,69-,70-,71-,72-,73-,75-,76-,77-,78-,79-,80+,81+,82-,83-,84-,85-,86-,87-,88-,89+,90?,91?,92?,93+,94-,95+,96-,97+,98+,102-,103+,104+/m1/s1
> <INCHI_KEY>
FWSLPIRUQOOPBO-FQLLHZBDSA-N
> <FORMULA>
C104H180N4O47
> <MOLECULAR_WEIGHT>
2238.5406
> <EXACT_MASS>
2237.181789014
> <JCHEM_ACCEPTOR_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
240.7813521568649
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
29
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(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}-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-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.58
> <JCHEM_LOGP>
1.3878180683333314
> <ALOGPS_LOGS>
-4.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.818398623336933
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.31429534512401
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476121977780165
> <JCHEM_POLAR_SURFACE_AREA>
819.6500000000005
> <JCHEM_REFRACTIVITY>
536.2993999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
74
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.07e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(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}-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-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0011991 (Ganglioside GT1b (d18:1/26:1(17Z)))HMDB0011991
RDKit 3D
Ganglioside GT1b (d18:1/26:1(17Z))
335341 0 0 0 0 0 0 0 0999 V2000
8.5787 6.9483 -4.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7873 5.8790 -3.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1828 6.3188 -2.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4256 5.2170 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7975 5.6975 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0060 4.6761 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3978 3.3346 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6598 2.4479 2.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1164 1.0986 1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8497 0.0147 1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2687 -0.0600 2.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1550 -0.6736 1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0409 -2.0508 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1122 -3.1735 1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9482 -3.3367 2.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7015 -3.7108 1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4541 -3.8075 2.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4213 -4.7918 3.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9848 -4.6953 4.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8537 -5.6651 5.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5027 -5.6784 6.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 -6.0622 5.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0769 -6.1855 5.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 -4.9688 6.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1302 -3.8451 5.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3251 -2.6856 6.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0385 -2.7005 7.6991 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0300 -1.5681 5.9585 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3741 -0.4505 6.8901 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5323 0.6910 6.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 1.8484 7.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4341 2.6327 6.6545 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6096 2.3313 7.4658 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6846 2.2712 6.5584 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9421 2.2967 7.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9477 1.1721 8.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6059 3.4666 5.5943 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8973 3.3249 4.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2592 3.1754 3.2245 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3717 4.4807 2.6107 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0791 4.6028 1.3409 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4613 6.0074 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3477 6.1781 1.9496 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4227 3.5706 0.5023 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0188 3.6754 0.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5179 4.2463 -0.5938 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4509 5.1532 -0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2749 5.7256 -1.1336 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2953 6.5430 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1569 7.1611 -1.2019 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0388 4.7326 -1.9263 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3929 4.8484 -1.6050 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5497 3.3493 -1.7495 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2136 2.6479 -0.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5191 1.3470 -1.1932 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7108 1.3987 -2.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3886 0.3478 -2.9743 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6091 -0.0833 -3.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1687 -1.1077 -4.6105 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6698 -0.7882 -2.3213 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1113 -1.9809 -2.9400 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1025 -0.9626 -0.8580 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3689 -1.4195 -0.8999 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7193 -2.6302 -0.3403 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2105 -2.7144 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8104 -1.7286 -1.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9379 -3.8227 -0.3624 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6128 -2.6234 1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1602 -3.8865 1.7543 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7551 -3.8764 3.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7430 -5.1233 1.0542 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6816 -6.2185 1.1624 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5105 -7.3358 2.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5561 -8.3802 2.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4963 -7.3871 2.7861 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2780 -4.9316 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0795 -5.8515 -0.6526 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3614 -7.1163 -0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8200 -5.3530 -0.0131 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4292 -4.1418 -0.5811 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6673 -6.3177 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0635 -7.5389 0.4546 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0507 -3.7098 -0.8295 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9451 0.4014 -0.1513 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2093 0.3444 0.9878 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0418 3.2590 -1.6406 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4648 3.7193 -3.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8215 2.8932 -4.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8365 3.3609 -5.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1507 1.7180 -3.9997 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7086 2.2154 1.0508 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0255 1.1825 0.5598 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 -0.0823 0.3008 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2052 -0.8330 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7447 -0.2324 -0.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0449 -2.1514 0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1383 -0.7485 1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 -2.0756 1.1614 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6619 -2.3095 2.1941 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3200 -2.3040 -0.2063 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1097 -3.6923 -0.5028 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0722 -4.6622 -0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8518 -6.0888 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2979 -4.2485 -0.8383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5657 -1.4362 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6552 -1.7230 -2.6131 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8015 -3.1852 -2.6700 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5508 -1.1721 -3.6189 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1495 -1.9439 -4.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9168 -1.6294 -5.3804 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5283 0.1501 -3.7822 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7027 0.7878 -4.1305 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7543 0.6122 -3.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8674 1.1272 -3.2439 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4663 -0.0934 -1.9289 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4959 2.2709 -4.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7267 2.8332 -5.2475 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5807 3.4270 -4.7899 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4805 1.7414 -6.2814 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7668 2.2424 -7.3943 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5108 1.7479 -7.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8233 2.3308 -8.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9798 0.8084 -7.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7918 1.0713 -6.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6819 0.0455 -7.6036 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8794 -0.7519 -7.5923 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6079 0.6563 -8.9684 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5536 -0.4049 -9.9408 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9040 1.4312 -9.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9384 0.5234 -9.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1424 0.3511 -5.3283 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4085 -0.1615 -0.7523 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1970 2.4269 2.5214 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6941 1.3390 3.1034 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8690 4.5450 6.4192 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4459 4.8149 7.6201 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3862 4.0688 6.5846 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3678 4.5889 5.5094 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8376 -0.2489 6.8652 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4376 -1.4702 7.3363 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4226 -0.1419 5.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7233 -0.1986 5.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4831 -0.1219 4.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4245 1.0340 4.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2648 1.0927 2.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1591 2.2832 2.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1126 2.5246 1.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1618 1.4878 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1715 1.8613 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7780 2.0988 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2517 0.9206 -1.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9221 1.3324 -3.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4542 0.1673 -3.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1115 0.5654 -5.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6441 -0.6648 -6.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4233 6.4059 -5.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4697 7.5765 -4.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6923 7.5536 -4.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8847 5.7249 -3.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2771 4.9415 -3.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7156 7.2257 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1065 6.5379 -2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9751 4.2602 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5047 5.0625 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6998 5.8579 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2875 6.6372 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0930 4.5003 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5779 5.0171 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2987 3.4234 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8563 2.9159 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9860 2.9331 2.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6530 2.5653 2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0104 0.9870 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2944 -0.9240 1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6960 1.0094 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5384 -0.4832 3.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2867 0.0236 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2248 -0.5851 1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1894 -2.2126 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9493 -2.2182 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2086 -4.1696 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0628 -3.1351 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1792 -4.2757 3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7450 -2.5733 3.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6004 -3.0425 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8851 -4.7442 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1142 -2.8053 2.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6480 -4.1282 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0613 -4.5372 4.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5063 -5.8215 3.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9414 -3.6664 4.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2490 -4.8628 3.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6283 -5.3982 6.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1409 -6.6808 5.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2542 -4.6500 6.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4670 -6.3354 6.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 -7.0712 4.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3448 -5.3651 4.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3215 -6.5157 5.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2285 -7.0346 6.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3514 -4.6405 7.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2899 -5.3052 7.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5582 -4.1819 4.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0835 -3.5124 5.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3027 -1.5137 4.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1131 -0.8469 7.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 0.3116 6.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6993 0.9767 5.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6661 2.0900 5.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0011991 (Ganglioside GT1b (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 70.479 -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 66.478 -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 62.477 -11.276 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 61.143 -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 57.142 -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 53.141 -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 34.546 -14.426 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 35.872 -13.641 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 39.881 -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 42.548 -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 -13.492 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 51.875 -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 35.854 -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 -12.101 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 50.525 -11.331 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 49.191 -12.101 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 47.858 -11.331 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 46.524 -12.101 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 45.190 -11.331 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 43.857 -12.101 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 16.167 -17.589 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 17.852 -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 27.094 -18.002 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 28.426 -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 21.763 -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 19.456 -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 24.009 -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 29.186 -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 31.685 -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 -16.046 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 21.393 -6.344 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 20.516 -7.610 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 18.981 -7.484 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 18.104 -8.750 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 18.762 -10.142 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 20.297 -10.268 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 21.174 -9.002 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 17.884 -11.356 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 16.569 -8.624 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 18.323 -6.091 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 20.735 -4.952 0.000 0.00 0.00 O+0 HETATM 122 C UNK 0 16.352 -11.198 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 15.449 -12.445 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 15.723 -9.792 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 16.994 -3.306 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 16.120 -4.574 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 14.585 -4.452 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 13.711 -5.720 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 14.373 -7.111 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 15.908 -7.233 0.000 0.00 0.00 C+0 HETATM 131 O UNK 0 16.782 -5.965 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 13.499 -8.379 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 12.139 -5.690 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 13.923 -3.061 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 16.332 -1.915 0.000 0.00 0.00 O+0 HETATM 136 C UNK 0 7.755 -10.790 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 6.422 -10.020 0.000 0.00 0.00 C+0 HETATM 138 O UNK 0 5.088 -10.790 0.000 0.00 0.00 O+0 HETATM 139 N UNK 0 6.422 -8.480 0.000 0.00 0.00 N+0 HETATM 140 C UNK 0 7.755 -7.710 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 9.089 -8.480 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 10.423 -7.710 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 10.423 -6.170 0.000 0.00 0.00 C+0 HETATM 144 O UNK 0 9.089 -5.400 0.000 0.00 0.00 O+0 HETATM 145 C UNK 0 7.755 -6.170 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 6.422 -5.400 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 6.422 -3.860 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 5.043 -3.065 0.000 0.00 0.00 C+0 HETATM 149 O UNK 0 3.664 -3.860 0.000 0.00 0.00 O+0 HETATM 150 O UNK 0 7.800 -3.065 0.000 0.00 0.00 O+0 HETATM 151 O UNK 0 5.088 -6.170 0.000 0.00 0.00 O+0 HETATM 152 C UNK 0 11.017 -4.612 0.000 0.00 0.00 C+0 HETATM 153 O UNK 0 9.875 -3.408 0.000 0.00 0.00 O+0 HETATM 154 O UNK 0 12.306 -4.424 0.000 0.00 0.00 O+0 HETATM 155 O UNK 0 9.089 -10.020 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 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 92 116 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 111 112 121 CONECT 112 111 113 117 CONECT 113 112 114 120 CONECT 114 113 115 119 CONECT 115 114 116 118 CONECT 116 115 117 99 CONECT 117 112 116 CONECT 118 115 122 CONECT 119 114 130 CONECT 120 113 CONECT 121 111 CONECT 122 118 123 124 CONECT 123 122 CONECT 124 122 CONECT 125 126 135 CONECT 126 125 127 131 CONECT 127 126 128 134 CONECT 128 127 129 133 CONECT 129 128 130 132 CONECT 130 129 131 119 CONECT 131 126 130 CONECT 132 129 CONECT 133 128 143 CONECT 134 127 CONECT 135 125 CONECT 136 137 CONECT 137 136 138 139 CONECT 138 137 CONECT 139 137 140 CONECT 140 139 141 145 CONECT 141 140 142 155 CONECT 142 141 143 CONECT 143 142 144 152 133 CONECT 144 143 145 CONECT 145 140 144 146 CONECT 146 145 147 151 CONECT 147 146 148 150 CONECT 148 147 149 CONECT 149 148 CONECT 150 147 CONECT 151 146 CONECT 152 143 153 154 CONECT 153 152 CONECT 154 152 CONECT 155 141 MASTER 0 0 0 0 0 0 0 0 155 0 322 0 END 3D PDB for HMDB0011991 (Ganglioside GT1b (d18:1/26:1(17Z)))COMPND HMDB0011991 HETATM 1 C1 UNL 1 8.579 6.948 -4.586 1.00 0.00 C HETATM 2 C2 UNL 1 8.787 5.879 -3.517 1.00 0.00 C HETATM 3 C3 UNL 1 8.183 6.319 -2.214 1.00 0.00 C HETATM 4 C4 UNL 1 8.426 5.217 -1.184 1.00 0.00 C HETATM 5 C5 UNL 1 7.797 5.698 0.103 1.00 0.00 C HETATM 6 C6 UNL 1 8.006 4.676 1.173 1.00 0.00 C HETATM 7 C7 UNL 1 7.398 3.335 0.850 1.00 0.00 C HETATM 8 C8 UNL 1 7.660 2.448 2.075 1.00 0.00 C HETATM 9 C9 UNL 1 7.116 1.099 1.893 1.00 0.00 C HETATM 10 C10 UNL 1 7.850 0.015 1.945 1.00 0.00 C HETATM 11 C11 UNL 1 9.269 -0.060 2.177 1.00 0.00 C HETATM 12 C12 UNL 1 10.155 -0.674 1.182 1.00 0.00 C HETATM 13 C13 UNL 1 10.041 -2.051 0.710 1.00 0.00 C HETATM 14 C14 UNL 1 10.112 -3.174 1.688 1.00 0.00 C HETATM 15 C15 UNL 1 8.948 -3.337 2.615 1.00 0.00 C HETATM 16 C16 UNL 1 7.702 -3.711 1.820 1.00 0.00 C HETATM 17 C17 UNL 1 6.454 -3.808 2.613 1.00 0.00 C HETATM 18 C18 UNL 1 6.421 -4.792 3.722 1.00 0.00 C HETATM 19 C19 UNL 1 4.985 -4.695 4.333 1.00 0.00 C HETATM 20 C20 UNL 1 4.854 -5.665 5.450 1.00 0.00 C HETATM 21 C21 UNL 1 3.503 -5.678 6.078 1.00 0.00 C HETATM 22 C22 UNL 1 2.372 -6.062 5.151 1.00 0.00 C HETATM 23 C23 UNL 1 1.077 -6.186 5.885 1.00 0.00 C HETATM 24 C24 UNL 1 0.549 -4.969 6.568 1.00 0.00 C HETATM 25 C25 UNL 1 0.130 -3.845 5.679 1.00 0.00 C HETATM 26 C26 UNL 1 -0.325 -2.686 6.450 1.00 0.00 C HETATM 27 O1 UNL 1 -0.038 -2.700 7.699 1.00 0.00 O HETATM 28 N1 UNL 1 -1.030 -1.568 5.958 1.00 0.00 N HETATM 29 C27 UNL 1 -1.374 -0.450 6.890 1.00 0.00 C HETATM 30 C28 UNL 1 -0.532 0.691 6.504 1.00 0.00 C HETATM 31 O2 UNL 1 -0.534 1.848 7.267 1.00 0.00 O HETATM 32 C29 UNL 1 0.434 2.633 6.654 1.00 0.00 C HETATM 33 O3 UNL 1 1.610 2.331 7.466 1.00 0.00 O HETATM 34 C30 UNL 1 2.685 2.271 6.558 1.00 0.00 C HETATM 35 C31 UNL 1 3.942 2.297 7.355 1.00 0.00 C HETATM 36 O4 UNL 1 3.948 1.172 8.217 1.00 0.00 O HETATM 37 C32 UNL 1 2.606 3.467 5.594 1.00 0.00 C HETATM 38 O5 UNL 1 1.897 3.325 4.500 1.00 0.00 O HETATM 39 C33 UNL 1 2.259 3.175 3.224 1.00 0.00 C HETATM 40 O6 UNL 1 2.372 4.481 2.611 1.00 0.00 O HETATM 41 C34 UNL 1 2.079 4.603 1.341 1.00 0.00 C HETATM 42 C35 UNL 1 1.461 6.007 1.183 1.00 0.00 C HETATM 43 O7 UNL 1 0.348 6.178 1.950 1.00 0.00 O HETATM 44 C36 UNL 1 1.423 3.571 0.502 1.00 0.00 C HETATM 45 O8 UNL 1 0.019 3.675 0.520 1.00 0.00 O HETATM 46 C37 UNL 1 -0.518 4.246 -0.594 1.00 0.00 C HETATM 47 O9 UNL 1 -1.451 5.153 -0.235 1.00 0.00 O HETATM 48 C38 UNL 1 -2.275 5.726 -1.134 1.00 0.00 C HETATM 49 C39 UNL 1 -3.295 6.543 -0.312 1.00 0.00 C HETATM 50 O10 UNL 1 -4.157 7.161 -1.202 1.00 0.00 O HETATM 51 C40 UNL 1 -3.039 4.733 -1.926 1.00 0.00 C HETATM 52 O11 UNL 1 -4.393 4.848 -1.605 1.00 0.00 O HETATM 53 C41 UNL 1 -2.550 3.349 -1.749 1.00 0.00 C HETATM 54 O12 UNL 1 -3.214 2.648 -0.797 1.00 0.00 O HETATM 55 C42 UNL 1 -3.519 1.347 -1.193 1.00 0.00 C HETATM 56 O13 UNL 1 -4.711 1.399 -2.069 1.00 0.00 O HETATM 57 C43 UNL 1 -4.389 0.348 -2.974 1.00 0.00 C HETATM 58 C44 UNL 1 -5.609 -0.083 -3.749 1.00 0.00 C HETATM 59 O14 UNL 1 -5.169 -1.108 -4.611 1.00 0.00 O HETATM 60 C45 UNL 1 -3.670 -0.788 -2.321 1.00 0.00 C HETATM 61 O15 UNL 1 -4.111 -1.981 -2.940 1.00 0.00 O HETATM 62 C46 UNL 1 -4.102 -0.963 -0.858 1.00 0.00 C HETATM 63 O16 UNL 1 -5.369 -1.419 -0.900 1.00 0.00 O HETATM 64 C47 UNL 1 -5.719 -2.630 -0.340 1.00 0.00 C HETATM 65 C48 UNL 1 -7.210 -2.714 -0.641 1.00 0.00 C HETATM 66 O17 UNL 1 -7.810 -1.729 -1.172 1.00 0.00 O HETATM 67 O18 UNL 1 -7.938 -3.823 -0.362 1.00 0.00 O HETATM 68 C49 UNL 1 -5.613 -2.623 1.158 1.00 0.00 C HETATM 69 C50 UNL 1 -6.160 -3.887 1.754 1.00 0.00 C HETATM 70 O19 UNL 1 -5.755 -3.876 3.117 1.00 0.00 O HETATM 71 C51 UNL 1 -5.743 -5.123 1.054 1.00 0.00 C HETATM 72 N2 UNL 1 -6.682 -6.218 1.162 1.00 0.00 N HETATM 73 C52 UNL 1 -6.510 -7.336 2.051 1.00 0.00 C HETATM 74 C53 UNL 1 -7.556 -8.380 2.054 1.00 0.00 C HETATM 75 O20 UNL 1 -5.496 -7.387 2.786 1.00 0.00 O HETATM 76 C54 UNL 1 -5.278 -4.932 -0.347 1.00 0.00 C HETATM 77 C55 UNL 1 -4.080 -5.852 -0.653 1.00 0.00 C HETATM 78 O21 UNL 1 -4.361 -7.116 -0.095 1.00 0.00 O HETATM 79 C56 UNL 1 -2.820 -5.353 -0.013 1.00 0.00 C HETATM 80 O22 UNL 1 -2.429 -4.142 -0.581 1.00 0.00 O HETATM 81 C57 UNL 1 -1.667 -6.318 -0.110 1.00 0.00 C HETATM 82 O23 UNL 1 -2.063 -7.539 0.455 1.00 0.00 O HETATM 83 O24 UNL 1 -5.051 -3.710 -0.830 1.00 0.00 O HETATM 84 C58 UNL 1 -3.945 0.401 -0.151 1.00 0.00 C HETATM 85 O25 UNL 1 -3.209 0.344 0.988 1.00 0.00 O HETATM 86 C59 UNL 1 -1.042 3.259 -1.641 1.00 0.00 C HETATM 87 C60 UNL 1 -0.465 3.719 -3.021 1.00 0.00 C HETATM 88 C61 UNL 1 -0.821 2.893 -4.137 1.00 0.00 C HETATM 89 C62 UNL 1 -0.836 3.361 -5.567 1.00 0.00 C HETATM 90 O26 UNL 1 -1.151 1.718 -4.000 1.00 0.00 O HETATM 91 C63 UNL 1 1.709 2.215 1.051 1.00 0.00 C HETATM 92 O27 UNL 1 1.025 1.183 0.560 1.00 0.00 O HETATM 93 C64 UNL 1 1.451 -0.082 0.301 1.00 0.00 C HETATM 94 C65 UNL 1 0.205 -0.833 0.025 1.00 0.00 C HETATM 95 O28 UNL 1 -0.745 -0.232 -0.512 1.00 0.00 O HETATM 96 O29 UNL 1 0.045 -2.151 0.341 1.00 0.00 O HETATM 97 C66 UNL 1 2.138 -0.748 1.445 1.00 0.00 C HETATM 98 C67 UNL 1 2.715 -2.076 1.161 1.00 0.00 C HETATM 99 O30 UNL 1 3.662 -2.310 2.194 1.00 0.00 O HETATM 100 C68 UNL 1 3.320 -2.304 -0.206 1.00 0.00 C HETATM 101 N3 UNL 1 3.110 -3.692 -0.503 1.00 0.00 N HETATM 102 C69 UNL 1 4.072 -4.662 -0.802 1.00 0.00 C HETATM 103 C70 UNL 1 3.852 -6.089 -1.081 1.00 0.00 C HETATM 104 O31 UNL 1 5.298 -4.249 -0.838 1.00 0.00 O HETATM 105 C71 UNL 1 2.566 -1.436 -1.210 1.00 0.00 C HETATM 106 C72 UNL 1 2.655 -1.723 -2.613 1.00 0.00 C HETATM 107 O32 UNL 1 2.801 -3.185 -2.670 1.00 0.00 O HETATM 108 C73 UNL 1 3.551 -1.172 -3.619 1.00 0.00 C HETATM 109 C74 UNL 1 3.149 -1.944 -4.921 1.00 0.00 C HETATM 110 O33 UNL 1 1.917 -1.629 -5.380 1.00 0.00 O HETATM 111 O34 UNL 1 3.528 0.150 -3.782 1.00 0.00 O HETATM 112 C75 UNL 1 4.703 0.788 -4.131 1.00 0.00 C HETATM 113 C76 UNL 1 5.754 0.612 -3.058 1.00 0.00 C HETATM 114 O35 UNL 1 6.867 1.127 -3.244 1.00 0.00 O HETATM 115 O36 UNL 1 5.466 -0.093 -1.929 1.00 0.00 O HETATM 116 C77 UNL 1 4.496 2.271 -4.129 1.00 0.00 C HETATM 117 C78 UNL 1 3.727 2.833 -5.247 1.00 0.00 C HETATM 118 O37 UNL 1 2.581 3.427 -4.790 1.00 0.00 O HETATM 119 C79 UNL 1 3.481 1.741 -6.281 1.00 0.00 C HETATM 120 N4 UNL 1 2.767 2.242 -7.394 1.00 0.00 N HETATM 121 C80 UNL 1 1.511 1.748 -7.803 1.00 0.00 C HETATM 122 C81 UNL 1 0.823 2.331 -8.961 1.00 0.00 C HETATM 123 O38 UNL 1 0.980 0.808 -7.177 1.00 0.00 O HETATM 124 C82 UNL 1 4.792 1.071 -6.499 1.00 0.00 C HETATM 125 C83 UNL 1 4.682 0.046 -7.604 1.00 0.00 C HETATM 126 O39 UNL 1 5.879 -0.752 -7.592 1.00 0.00 O HETATM 127 C84 UNL 1 4.608 0.656 -8.968 1.00 0.00 C HETATM 128 O40 UNL 1 4.554 -0.405 -9.941 1.00 0.00 O HETATM 129 C85 UNL 1 5.904 1.431 -9.227 1.00 0.00 C HETATM 130 O41 UNL 1 6.938 0.523 -9.034 1.00 0.00 O HETATM 131 O42 UNL 1 5.142 0.351 -5.328 1.00 0.00 O HETATM 132 O43 UNL 1 2.408 -0.162 -0.752 1.00 0.00 O HETATM 133 C86 UNL 1 1.197 2.427 2.521 1.00 0.00 C HETATM 134 O44 UNL 1 0.694 1.339 3.103 1.00 0.00 O HETATM 135 C87 UNL 1 1.869 4.545 6.419 1.00 0.00 C HETATM 136 O45 UNL 1 2.446 4.815 7.620 1.00 0.00 O HETATM 137 C88 UNL 1 0.386 4.069 6.585 1.00 0.00 C HETATM 138 O46 UNL 1 -0.368 4.589 5.509 1.00 0.00 O HETATM 139 C89 UNL 1 -2.838 -0.249 6.865 1.00 0.00 C HETATM 140 O47 UNL 1 -3.438 -1.470 7.336 1.00 0.00 O HETATM 141 C90 UNL 1 -3.423 -0.142 5.468 1.00 0.00 C HETATM 142 C91 UNL 1 -4.723 -0.199 5.296 1.00 0.00 C HETATM 143 C92 UNL 1 -5.483 -0.122 4.037 1.00 0.00 C HETATM 144 C93 UNL 1 -6.425 1.034 4.008 1.00 0.00 C HETATM 145 C94 UNL 1 -7.265 1.093 2.742 1.00 0.00 C HETATM 146 C95 UNL 1 -8.159 2.283 2.775 1.00 0.00 C HETATM 147 C96 UNL 1 -9.113 2.525 1.681 1.00 0.00 C HETATM 148 C97 UNL 1 -10.162 1.488 1.451 1.00 0.00 C HETATM 149 C98 UNL 1 -11.172 1.861 0.437 1.00 0.00 C HETATM 150 C99 UNL 1 -10.778 2.099 -0.963 1.00 0.00 C HETATM 151 CA0 UNL 1 -10.252 0.921 -1.730 1.00 0.00 C HETATM 152 CA1 UNL 1 -9.922 1.332 -3.175 1.00 0.00 C HETATM 153 CA2 UNL 1 -9.454 0.167 -3.996 1.00 0.00 C HETATM 154 CA3 UNL 1 -9.112 0.565 -5.406 1.00 0.00 C HETATM 155 CA4 UNL 1 -8.644 -0.665 -6.151 1.00 0.00 C HETATM 156 H1 UNL 1 8.423 6.406 -5.551 1.00 0.00 H HETATM 157 H2 UNL 1 9.470 7.576 -4.685 1.00 0.00 H HETATM 158 H3 UNL 1 7.692 7.554 -4.350 1.00 0.00 H HETATM 159 H4 UNL 1 9.885 5.725 -3.449 1.00 0.00 H HETATM 160 H5 UNL 1 8.277 4.942 -3.848 1.00 0.00 H HETATM 161 H6 UNL 1 8.716 7.226 -1.854 1.00 0.00 H HETATM 162 H7 UNL 1 7.107 6.538 -2.308 1.00 0.00 H HETATM 163 H8 UNL 1 7.975 4.260 -1.528 1.00 0.00 H HETATM 164 H9 UNL 1 9.505 5.062 -1.041 1.00 0.00 H HETATM 165 H10 UNL 1 6.700 5.858 -0.019 1.00 0.00 H HETATM 166 H11 UNL 1 8.288 6.637 0.457 1.00 0.00 H HETATM 167 H12 UNL 1 9.093 4.500 1.384 1.00 0.00 H HETATM 168 H13 UNL 1 7.578 5.017 2.146 1.00 0.00 H HETATM 169 H14 UNL 1 6.299 3.423 0.770 1.00 0.00 H HETATM 170 H15 UNL 1 7.856 2.916 -0.054 1.00 0.00 H HETATM 171 H16 UNL 1 6.986 2.933 2.868 1.00 0.00 H HETATM 172 H17 UNL 1 8.653 2.565 2.469 1.00 0.00 H HETATM 173 H18 UNL 1 6.010 0.987 1.692 1.00 0.00 H HETATM 174 H19 UNL 1 7.294 -0.924 1.797 1.00 0.00 H HETATM 175 H20 UNL 1 9.696 1.009 2.308 1.00 0.00 H HETATM 176 H21 UNL 1 9.538 -0.483 3.204 1.00 0.00 H HETATM 177 H22 UNL 1 10.287 0.024 0.264 1.00 0.00 H HETATM 178 H23 UNL 1 11.225 -0.585 1.618 1.00 0.00 H HETATM 179 H24 UNL 1 9.189 -2.213 -0.021 1.00 0.00 H HETATM 180 H25 UNL 1 10.949 -2.218 0.015 1.00 0.00 H HETATM 181 H26 UNL 1 10.209 -4.170 1.141 1.00 0.00 H HETATM 182 H27 UNL 1 11.063 -3.135 2.282 1.00 0.00 H HETATM 183 H28 UNL 1 9.179 -4.276 3.208 1.00 0.00 H HETATM 184 H29 UNL 1 8.745 -2.573 3.332 1.00 0.00 H HETATM 185 H30 UNL 1 7.600 -3.043 0.982 1.00 0.00 H HETATM 186 H31 UNL 1 7.885 -4.744 1.374 1.00 0.00 H HETATM 187 H32 UNL 1 6.114 -2.805 2.991 1.00 0.00 H HETATM 188 H33 UNL 1 5.648 -4.128 1.889 1.00 0.00 H HETATM 189 H34 UNL 1 7.061 -4.537 4.585 1.00 0.00 H HETATM 190 H35 UNL 1 6.506 -5.821 3.398 1.00 0.00 H HETATM 191 H36 UNL 1 4.941 -3.666 4.734 1.00 0.00 H HETATM 192 H37 UNL 1 4.249 -4.863 3.542 1.00 0.00 H HETATM 193 H38 UNL 1 5.628 -5.398 6.243 1.00 0.00 H HETATM 194 H39 UNL 1 5.141 -6.681 5.062 1.00 0.00 H HETATM 195 H40 UNL 1 3.254 -4.650 6.461 1.00 0.00 H HETATM 196 H41 UNL 1 3.467 -6.335 6.983 1.00 0.00 H HETATM 197 H42 UNL 1 2.600 -7.071 4.742 1.00 0.00 H HETATM 198 H43 UNL 1 2.345 -5.365 4.289 1.00 0.00 H HETATM 199 H44 UNL 1 0.321 -6.516 5.110 1.00 0.00 H HETATM 200 H45 UNL 1 1.229 -7.035 6.619 1.00 0.00 H HETATM 201 H46 UNL 1 1.351 -4.641 7.301 1.00 0.00 H HETATM 202 H47 UNL 1 -0.290 -5.305 7.247 1.00 0.00 H HETATM 203 H48 UNL 1 -0.558 -4.182 4.900 1.00 0.00 H HETATM 204 H49 UNL 1 1.083 -3.512 5.152 1.00 0.00 H HETATM 205 H50 UNL 1 -1.303 -1.514 4.974 1.00 0.00 H HETATM 206 H51 UNL 1 -1.113 -0.847 7.912 1.00 0.00 H HETATM 207 H52 UNL 1 0.544 0.312 6.510 1.00 0.00 H HETATM 208 H53 UNL 1 -0.699 0.977 5.424 1.00 0.00 H HETATM 209 H54 UNL 1 0.666 2.090 5.675 1.00 0.00 H HETATM 210 H55 UNL 1 2.621 1.323 6.042 1.00 0.00 H HETATM 211 H56 UNL 1 4.066 3.186 7.980 1.00 0.00 H HETATM 212 H57 UNL 1 4.876 2.200 6.762 1.00 0.00 H HETATM 213 H58 UNL 1 4.662 1.293 8.929 1.00 0.00 H HETATM 214 H59 UNL 1 3.653 3.701 5.428 1.00 0.00 H HETATM 215 H60 UNL 1 3.269 2.838 3.008 1.00 0.00 H HETATM 216 H61 UNL 1 3.085 4.772 0.801 1.00 0.00 H HETATM 217 H62 UNL 1 2.262 6.683 1.634 1.00 0.00 H HETATM 218 H63 UNL 1 1.419 6.334 0.137 1.00 0.00 H HETATM 219 H64 UNL 1 0.322 7.101 2.292 1.00 0.00 H HETATM 220 H65 UNL 1 1.683 3.734 -0.573 1.00 0.00 H HETATM 221 H66 UNL 1 0.299 4.764 -1.206 1.00 0.00 H HETATM 222 H67 UNL 1 -1.777 6.513 -1.753 1.00 0.00 H HETATM 223 H68 UNL 1 -2.777 7.243 0.374 1.00 0.00 H HETATM 224 H69 UNL 1 -3.914 5.825 0.285 1.00 0.00 H HETATM 225 H70 UNL 1 -4.949 7.555 -0.766 1.00 0.00 H HETATM 226 H71 UNL 1 -3.044 5.026 -3.042 1.00 0.00 H HETATM 227 H72 UNL 1 -4.669 4.106 -1.007 1.00 0.00 H HETATM 228 H73 UNL 1 -2.698 2.779 -2.759 1.00 0.00 H HETATM 229 H74 UNL 1 -2.786 1.105 -1.962 1.00 0.00 H HETATM 230 H75 UNL 1 -3.698 0.807 -3.714 1.00 0.00 H HETATM 231 H76 UNL 1 -6.381 -0.431 -3.064 1.00 0.00 H HETATM 232 H77 UNL 1 -5.918 0.770 -4.401 1.00 0.00 H HETATM 233 H78 UNL 1 -4.392 -0.784 -5.112 1.00 0.00 H HETATM 234 H79 UNL 1 -2.583 -0.776 -2.391 1.00 0.00 H HETATM 235 H80 UNL 1 -3.354 -2.403 -3.416 1.00 0.00 H HETATM 236 H81 UNL 1 -3.373 -1.615 -0.378 1.00 0.00 H HETATM 237 H82 UNL 1 -8.792 -4.047 -0.846 1.00 0.00 H HETATM 238 H83 UNL 1 -4.529 -2.519 1.467 1.00 0.00 H HETATM 239 H84 UNL 1 -6.118 -1.733 1.582 1.00 0.00 H HETATM 240 H85 UNL 1 -7.256 -3.819 1.795 1.00 0.00 H HETATM 241 H86 UNL 1 -6.029 -4.764 3.486 1.00 0.00 H HETATM 242 H87 UNL 1 -4.850 -5.499 1.654 1.00 0.00 H HETATM 243 H88 UNL 1 -7.559 -6.245 0.572 1.00 0.00 H HETATM 244 H89 UNL 1 -7.649 -8.916 1.085 1.00 0.00 H HETATM 245 H90 UNL 1 -8.530 -7.891 2.275 1.00 0.00 H HETATM 246 H91 UNL 1 -7.325 -9.152 2.838 1.00 0.00 H HETATM 247 H92 UNL 1 -6.089 -5.397 -1.018 1.00 0.00 H HETATM 248 H93 UNL 1 -3.907 -5.999 -1.720 1.00 0.00 H HETATM 249 H94 UNL 1 -4.832 -7.631 -0.803 1.00 0.00 H HETATM 250 H95 UNL 1 -3.022 -5.207 1.080 1.00 0.00 H HETATM 251 H96 UNL 1 -1.476 -4.144 -0.843 1.00 0.00 H HETATM 252 H97 UNL 1 -0.881 -5.913 0.585 1.00 0.00 H HETATM 253 H98 UNL 1 -1.207 -6.425 -1.084 1.00 0.00 H HETATM 254 H99 UNL 1 -2.008 -7.496 1.448 1.00 0.00 H HETATM 255 HA0 UNL 1 -5.001 0.697 0.156 1.00 0.00 H HETATM 256 HA1 UNL 1 -2.883 -0.555 1.233 1.00 0.00 H HETATM 257 HA2 UNL 1 -0.703 2.288 -1.445 1.00 0.00 H HETATM 258 HA3 UNL 1 0.644 3.800 -2.923 1.00 0.00 H HETATM 259 HA4 UNL 1 -0.781 4.805 -3.145 1.00 0.00 H HETATM 260 HA5 UNL 1 -1.697 2.908 -6.079 1.00 0.00 H HETATM 261 HA6 UNL 1 -1.085 4.481 -5.595 1.00 0.00 H HETATM 262 HA7 UNL 1 0.122 3.290 -6.044 1.00 0.00 H HETATM 263 HA8 UNL 1 2.780 2.012 1.115 1.00 0.00 H HETATM 264 HA9 UNL 1 -0.742 -2.501 0.900 1.00 0.00 H HETATM 265 HB0 UNL 1 1.460 -0.935 2.318 1.00 0.00 H HETATM 266 HB1 UNL 1 2.964 -0.109 1.859 1.00 0.00 H HETATM 267 HB2 UNL 1 1.974 -2.923 1.368 1.00 0.00 H HETATM 268 HB3 UNL 1 3.464 -1.820 3.005 1.00 0.00 H HETATM 269 HB4 UNL 1 4.386 -2.118 -0.139 1.00 0.00 H HETATM 270 HB5 UNL 1 2.092 -4.066 -0.497 1.00 0.00 H HETATM 271 HB6 UNL 1 2.910 -6.477 -0.617 1.00 0.00 H HETATM 272 HB7 UNL 1 4.726 -6.722 -0.733 1.00 0.00 H HETATM 273 HB8 UNL 1 3.796 -6.263 -2.173 1.00 0.00 H HETATM 274 HB9 UNL 1 1.472 -1.866 -0.973 1.00 0.00 H HETATM 275 HC0 UNL 1 1.558 -1.631 -3.021 1.00 0.00 H HETATM 276 HC1 UNL 1 1.923 -3.556 -2.787 1.00 0.00 H HETATM 277 HC2 UNL 1 4.633 -1.477 -3.568 1.00 0.00 H HETATM 278 HC3 UNL 1 3.988 -1.989 -5.629 1.00 0.00 H HETATM 279 HC4 UNL 1 3.065 -3.017 -4.564 1.00 0.00 H HETATM 280 HC5 UNL 1 1.175 -2.160 -4.979 1.00 0.00 H HETATM 281 HC6 UNL 1 6.058 -0.862 -1.574 1.00 0.00 H HETATM 282 HC7 UNL 1 4.077 2.521 -3.112 1.00 0.00 H HETATM 283 HC8 UNL 1 5.523 2.776 -4.078 1.00 0.00 H HETATM 284 HC9 UNL 1 4.322 3.649 -5.760 1.00 0.00 H HETATM 285 HD0 UNL 1 2.836 3.943 -3.963 1.00 0.00 H HETATM 286 HD1 UNL 1 2.821 0.977 -5.798 1.00 0.00 H HETATM 287 HD2 UNL 1 3.204 3.055 -7.925 1.00 0.00 H HETATM 288 HD3 UNL 1 1.528 2.852 -9.661 1.00 0.00 H HETATM 289 HD4 UNL 1 0.355 1.477 -9.531 1.00 0.00 H HETATM 290 HD5 UNL 1 0.064 3.089 -8.699 1.00 0.00 H HETATM 291 HD6 UNL 1 5.577 1.822 -6.633 1.00 0.00 H HETATM 292 HD7 UNL 1 3.850 -0.655 -7.508 1.00 0.00 H HETATM 293 HD8 UNL 1 5.649 -1.665 -7.826 1.00 0.00 H HETATM 294 HD9 UNL 1 3.781 1.286 -9.218 1.00 0.00 H HETATM 295 HE0 UNL 1 3.680 -0.895 -9.799 1.00 0.00 H HETATM 296 HE1 UNL 1 5.835 1.749 -10.295 1.00 0.00 H HETATM 297 HE2 UNL 1 5.925 2.280 -8.535 1.00 0.00 H HETATM 298 HE3 UNL 1 6.807 -0.211 -9.681 1.00 0.00 H HETATM 299 HE4 UNL 1 0.311 3.162 2.475 1.00 0.00 H HETATM 300 HE5 UNL 1 -0.258 1.170 2.950 1.00 0.00 H HETATM 301 HE6 UNL 1 1.775 5.489 5.851 1.00 0.00 H HETATM 302 HE7 UNL 1 2.314 5.766 7.890 1.00 0.00 H HETATM 303 HE8 UNL 1 -0.054 4.512 7.477 1.00 0.00 H HETATM 304 HE9 UNL 1 -0.236 5.587 5.571 1.00 0.00 H HETATM 305 HF0 UNL 1 -3.221 0.587 7.437 1.00 0.00 H HETATM 306 HF1 UNL 1 -3.300 -2.139 6.621 1.00 0.00 H HETATM 307 HF2 UNL 1 -2.802 -0.027 4.604 1.00 0.00 H HETATM 308 HF3 UNL 1 -5.323 -0.307 6.211 1.00 0.00 H HETATM 309 HF4 UNL 1 -4.868 -0.173 3.120 1.00 0.00 H HETATM 310 HF5 UNL 1 -6.128 -1.060 3.989 1.00 0.00 H HETATM 311 HF6 UNL 1 -7.085 0.984 4.906 1.00 0.00 H HETATM 312 HF7 UNL 1 -5.855 1.975 4.039 1.00 0.00 H HETATM 313 HF8 UNL 1 -7.892 0.187 2.698 1.00 0.00 H HETATM 314 HF9 UNL 1 -6.636 1.147 1.853 1.00 0.00 H HETATM 315 HG0 UNL 1 -8.766 2.297 3.744 1.00 0.00 H HETATM 316 HG1 UNL 1 -7.557 3.238 2.891 1.00 0.00 H HETATM 317 HG2 UNL 1 -8.582 2.747 0.712 1.00 0.00 H HETATM 318 HG3 UNL 1 -9.654 3.488 1.911 1.00 0.00 H HETATM 319 HG4 UNL 1 -9.638 0.549 1.099 1.00 0.00 H HETATM 320 HG5 UNL 1 -10.685 1.284 2.419 1.00 0.00 H HETATM 321 HG6 UNL 1 -11.999 1.073 0.427 1.00 0.00 H HETATM 322 HG7 UNL 1 -11.759 2.783 0.775 1.00 0.00 H HETATM 323 HG8 UNL 1 -9.975 2.905 -0.933 1.00 0.00 H HETATM 324 HG9 UNL 1 -11.597 2.542 -1.585 1.00 0.00 H HETATM 325 HH0 UNL 1 -9.270 0.647 -1.282 1.00 0.00 H HETATM 326 HH1 UNL 1 -10.903 0.043 -1.680 1.00 0.00 H HETATM 327 HH2 UNL 1 -9.125 2.077 -3.116 1.00 0.00 H HETATM 328 HH3 UNL 1 -10.852 1.707 -3.646 1.00 0.00 H HETATM 329 HH4 UNL 1 -10.340 -0.540 -4.087 1.00 0.00 H HETATM 330 HH5 UNL 1 -8.625 -0.366 -3.559 1.00 0.00 H HETATM 331 HH6 UNL 1 -9.999 0.980 -5.943 1.00 0.00 H HETATM 332 HH7 UNL 1 -8.297 1.308 -5.358 1.00 0.00 H HETATM 333 HH8 UNL 1 -7.657 -1.039 -5.793 1.00 0.00 H HETATM 334 HH9 UNL 1 -8.478 -0.455 -7.236 1.00 0.00 H HETATM 335 HI0 UNL 1 -9.348 -1.504 -6.074 1.00 0.00 H CONECT 1 2 156 157 158 CONECT 2 3 159 160 CONECT 3 4 161 162 CONECT 4 5 163 164 CONECT 5 6 165 166 CONECT 6 7 167 168 CONECT 7 8 169 170 CONECT 8 9 171 172 CONECT 9 10 10 173 CONECT 10 11 174 CONECT 11 12 175 176 CONECT 12 13 177 178 CONECT 13 14 179 180 CONECT 14 15 181 182 CONECT 15 16 183 184 CONECT 16 17 185 186 CONECT 17 18 187 188 CONECT 18 19 189 190 CONECT 19 20 191 192 CONECT 20 21 193 194 CONECT 21 22 195 196 CONECT 22 23 197 198 CONECT 23 24 199 200 CONECT 24 25 201 202 CONECT 25 26 203 204 CONECT 26 27 27 28 CONECT 28 29 205 CONECT 29 30 139 206 CONECT 30 31 207 208 CONECT 31 32 CONECT 32 33 137 209 CONECT 33 34 CONECT 34 35 37 210 CONECT 35 36 211 212 CONECT 36 213 CONECT 37 38 135 214 CONECT 38 39 CONECT 39 40 133 215 CONECT 40 41 CONECT 41 42 44 216 CONECT 42 43 217 218 CONECT 43 219 CONECT 44 45 91 220 CONECT 45 46 CONECT 46 47 86 221 CONECT 47 48 CONECT 48 49 51 222 CONECT 49 50 223 224 CONECT 50 225 CONECT 51 52 53 226 CONECT 52 227 CONECT 53 54 86 228 CONECT 54 55 CONECT 55 56 84 229 CONECT 56 57 CONECT 57 58 60 230 CONECT 58 59 231 232 CONECT 59 233 CONECT 60 61 62 234 CONECT 61 235 CONECT 62 63 84 236 CONECT 63 64 CONECT 64 65 68 83 CONECT 65 66 66 67 CONECT 67 237 CONECT 68 69 238 239 CONECT 69 70 71 240 CONECT 70 241 CONECT 71 72 76 242 CONECT 72 73 243 CONECT 73 74 75 75 CONECT 74 244 245 246 CONECT 76 77 83 247 CONECT 77 78 79 248 CONECT 78 249 CONECT 79 80 81 250 CONECT 80 251 CONECT 81 82 252 253 CONECT 82 254 CONECT 84 85 255 CONECT 85 256 CONECT 86 87 257 CONECT 87 88 258 259 CONECT 88 89 90 90 CONECT 89 260 261 262 CONECT 91 92 133 263 CONECT 92 93 CONECT 93 94 97 132 CONECT 94 95 95 96 CONECT 96 264 CONECT 97 98 265 266 CONECT 98 99 100 267 CONECT 99 268 CONECT 100 101 105 269 CONECT 101 102 270 CONECT 102 103 104 104 CONECT 103 271 272 273 CONECT 105 106 132 274 CONECT 106 107 108 275 CONECT 107 276 CONECT 108 109 111 277 CONECT 109 110 278 279 CONECT 110 280 CONECT 111 112 CONECT 112 113 116 131 CONECT 113 114 114 115 CONECT 115 281 CONECT 116 117 282 283 CONECT 117 118 119 284 CONECT 118 285 CONECT 119 120 124 286 CONECT 120 121 287 CONECT 121 122 123 123 CONECT 122 288 289 290 CONECT 124 125 131 291 CONECT 125 126 127 292 CONECT 126 293 CONECT 127 128 129 294 CONECT 128 295 CONECT 129 130 296 297 CONECT 130 298 CONECT 133 134 299 CONECT 134 300 CONECT 135 136 137 301 CONECT 136 302 CONECT 137 138 303 CONECT 138 304 CONECT 139 140 141 305 CONECT 140 306 CONECT 141 142 142 307 CONECT 142 143 308 CONECT 143 144 309 310 CONECT 144 145 311 312 CONECT 145 146 313 314 CONECT 146 147 315 316 CONECT 147 148 317 318 CONECT 148 149 319 320 CONECT 149 150 321 322 CONECT 150 151 323 324 CONECT 151 152 325 326 CONECT 152 153 327 328 CONECT 153 154 329 330 CONECT 154 155 331 332 CONECT 155 333 334 335 END SMILES for HMDB0011991 (Ganglioside GT1b (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]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[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](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC INCHI for HMDB0011991 (Ganglioside GT1b (d18:1/26:1(17Z)))InChI=1S/C104H180N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(126)108-62(63(120)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)56-142-96-84(133)83(132)88(72(54-114)145-96)148-98-86(135)94(155-104(101(140)141)48-66(123)77(107-60(6)119)92(153-104)82(131)71(53-113)150-102(99(136)137)46-64(121)75(105-58(4)117)90(151-102)78(127)67(124)49-109)89(73(55-115)146-98)149-95-61(45-57(3)116)87(80(129)69(51-111)143-95)147-97-85(134)93(81(130)70(52-112)144-97)154-103(100(138)139)47-65(122)76(106-59(5)118)91(152-103)79(128)68(125)50-110/h21-22,41,43,61-73,75-98,109-115,120-125,127-135H,7-20,23-40,42,44-56H2,1-6H3,(H,105,117)(H,106,118)(H,107,119)(H,108,126)(H,136,137)(H,138,139)(H,140,141)/b22-21-,43-41+/t61-,62+,63-,64+,65+,66+,67-,68-,69-,70-,71-,72-,73-,75-,76-,77-,78-,79-,80+,81+,82-,83-,84-,85-,86-,87-,88-,89+,90?,91?,92?,93+,94-,95+,96-,97+,98+,102-,103+,104+/m1/s1 3D Structure for HMDB0011991 (Ganglioside GT1b (d18:1/26:1(17Z))) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C104H180N4O47 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2238.5406 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2237.181789014 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(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}-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-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(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}-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-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-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]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[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](O)CO)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/C104H180N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(126)108-62(63(120)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)56-142-96-84(133)83(132)88(72(54-114)145-96)148-98-86(135)94(155-104(101(140)141)48-66(123)77(107-60(6)119)92(153-104)82(131)71(53-113)150-102(99(136)137)46-64(121)75(105-58(4)117)90(151-102)78(127)67(124)49-109)89(73(55-115)146-98)149-95-61(45-57(3)116)87(80(129)69(51-111)143-95)147-97-85(134)93(81(130)70(52-112)144-97)154-103(100(138)139)47-65(122)76(106-59(5)118)91(152-103)79(128)68(125)50-110/h21-22,41,43,61-73,75-98,109-115,120-125,127-135H,7-20,23-40,42,44-56H2,1-6H3,(H,105,117)(H,106,118)(H,107,119)(H,108,126)(H,136,137)(H,138,139)(H,140,141)/b22-21-,43-41+/t61-,62+,63-,64+,65+,66+,67-,68-,69-,70-,71-,72-,73-,75-,76-,77-,78-,79-,80+,81+,82-,83-,84-,85-,86-,87-,88-,89+,90?,91?,92?,93+,94-,95+,96-,97+,98+,102-,103+,104+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FWSLPIRUQOOPBO-FQLLHZBDSA-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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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
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| 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 | FDB028660 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 53481267 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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.