Showing metabocard for Ganglioside GT1c (d18:1/20:0) (HMDB0012013)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:20:51 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0012013 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GT1c (d18:1/20:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GT1c (d18:1/20:0) is a ganglioside. A ganglioside is a compound composed of a glycosphingolipid (ceramide and oligosaccharide) with one or more sialic acids (AKA n-acetylneuraminic acid, NANA) linked on the sugar chain. The 60+ known gangliosides differ mainly in the position and number of NANA residues. It is a component of the cell plasma membrane that modulates cell signal transduction events. It appears that they concentrate in lipid rafts. They have recently been found to be highly important in immunology. Natural and semisynthetic gangliosides are considered possible therapeutics for neurodegenerative disorders. Gangliosides are more complex glycosphingolipids in which oligosaccharide chains containing N-acetylneuraminic acid (NeuNAc) are attached to a ceramide. NeuNAc, an acetylated derivative of the carbohydrate sialic acid, makes the head groups of Gangliosides anionic. NB: the M in GM2 stands for monosialo, i.e., one NeuNAc residue. GM2 is the second monosialo ganglioside characterized, thus the subscript 2. Their structural diversity results from variation in the composition and sequence of the sugar residues. In all Gangliosides, the ceramide is linked through its C-1 to a beta-glucosyl residue, which, in turn, is bound to a beta-galactosyl residue. (Wikipedia) Particularly, Ganglioside GT1c (d18:1/20:0) is a GT1c ganglioside, a glycosphingolipid (ceramide and oligosaccharide) or oligoglycosylceramide with one or more sialic acids (i.e. n-acetylneuraminic acid) linked on the sugar chain. It is a component the cell plasma membrane which modulates cell signal transduction events. Gangliosides have been found to be highly important in immunology. Ganglioside GD3 carries a net-negative charge at pH 7.0 and is acidic. Gangliosides can amount to 6% of the weight of lipids from brain, but they are found at low levels in all animal tissues. Gangliosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Gangliosides are very similar to globosides except that they also contain N-acetyl neuraminic acid (NANA) in varying amounts. The specific names for the gangliosides provide information about their structure. The letter G refers to ganglioside, and the subscripts M, D, T and Q indicate that the molecule contains mono-, di-, tri and quatra-sialic acid. The numbered subscripts 1, 2 and 3 refer to the carbohydrate sequence that is attached to the ceramide. In particular, 1 stands for GalGalNAcGalGlc-ceramide, 2 stands for GalNAcGalGlc-ceramide and 3 stands for GalGlc-ceramide. Deficiencies in lysosomal enzymes that degrade the carbohydrate portions of various gangliosides are responsible for a number of lysosomal storage diseases such as Tay-Sachs disease, Sandhoff disease, and GM1 gangliosidosis. The carbohydrate portion of the ganglioside GM1 is the site of attachment of cholera toxin, the protein secreted by Vibrio cholerae. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0012013 (Ganglioside GT1c (d18:1/20:0))
Mrv0541 02241203122D
149155 0 0 1 0 999 V2000
5.0258 -16.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3113 -16.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5969 -16.9992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3113 -15.7617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0258 -15.3492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7403 -15.7617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4547 -15.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4547 -14.5242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7403 -14.1117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0258 -14.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3113 -14.1117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3113 -13.2867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5727 -12.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8340 -13.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1097 -12.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5969 -14.5242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6535 -13.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3741 -13.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9528 -13.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3046 -14.2968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7403 -16.5867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9058 -12.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9039 -13.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6174 -13.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1885 -13.4924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4750 -13.0783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4769 -12.2533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7634 -11.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0480 -12.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0461 -13.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7596 -13.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7577 -14.3141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0423 -14.7250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0403 -15.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7779 -16.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4712 -14.7282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3588 -11.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8121 -12.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1567 -11.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1473 -11.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1923 -11.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6949 -8.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9934 -9.1936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4765 -9.8367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7751 -10.6057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5904 -10.7318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1072 -10.0887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8087 -9.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9225 -10.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8889 -11.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6151 -9.6845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2512 -7.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9729 -8.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2613 -9.7152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7362 -10.3514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0246 -11.1244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8382 -11.2611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3633 -10.6248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0750 -9.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1770 -10.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1266 -12.0340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4994 -11.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1593 -8.8055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 -11.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0529 -10.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3399 -10.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7688 -10.5430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4818 -10.9580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4789 -11.7830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1919 -12.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9078 -11.7880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9107 -10.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1977 -10.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2006 -9.7230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9165 -9.3130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9195 -8.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1824 -8.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4946 -9.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4876 -9.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7904 -11.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0760 -11.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2210 -12.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8835 -12.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1040 -6.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5754 -7.5020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7625 -7.3609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2339 -7.9943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5181 -8.7688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3309 -8.9099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8595 -8.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9894 -9.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4211 -7.8531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4783 -6.5864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8198 -6.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2735 -10.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9337 -10.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0864 -10.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9822 -5.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4374 -5.6704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6285 -5.5085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0838 -6.1280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3479 -6.9095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1569 -7.0716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7016 -6.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8031 -7.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2748 -5.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3644 -4.7269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7181 -4.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8955 -11.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6059 -10.7476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3243 -11.1531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.0348 -10.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7533 -11.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4637 -10.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1822 -11.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8926 -10.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6111 -11.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3215 -10.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0400 -11.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7504 -10.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4689 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1793 -10.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8978 -11.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6082 -10.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3267 -11.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3324 -11.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5978 -9.9226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.0372 -10.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1715 -9.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4576 -9.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7425 -9.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0286 -9.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3136 -9.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5997 -9.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8846 -9.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1708 -9.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4557 -9.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7418 -9.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0267 -9.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3129 -9.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3140 -8.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8865 -9.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6005 -9.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3155 -9.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0294 -9.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7444 -9.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4583 -9.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1733 -9.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8872 -9.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
5 4 1 1 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 6 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 1 0 0 0
8 20 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 6 0 0 0
12 13 1 0 0 0 0
12 15 1 1 0 0 0
13 14 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
27 28 1 0 0 0 0
27 41 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 37 1 1 0 0 0
29 40 1 6 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 36 1 6 0 0 0
33 34 1 0 0 0 0
33 20 1 1 0 0 0
34 35 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
43 42 1 1 0 0 0
42 52 1 0 0 0 0
43 44 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
44 51 1 1 0 0 0
45 46 1 0 0 0 0
45 40 1 1 0 0 0
46 47 1 0 0 0 0
46 50 1 6 0 0 0
47 48 1 0 0 0 0
47 49 1 1 0 0 0
54 53 1 1 0 0 0
53 63 1 0 0 0 0
54 55 1 0 0 0 0
54 59 1 0 0 0 0
55 56 1 0 0 0 0
55 49 1 6 0 0 0
56 57 1 0 0 0 0
56 62 1 1 0 0 0
57 58 1 0 0 0 0
57 61 1 6 0 0 0
58 59 1 0 0 0 0
58 60 1 1 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
68 67 1 1 0 0 0
68 69 1 0 0 0 0
68 73 1 0 0 0 0
69 70 1 0 0 0 0
69 83 1 6 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 80 1 1 0 0 0
71 15 1 6 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 79 1 6 0 0 0
75 76 1 0 0 0 0
75 78 1 1 0 0 0
76 77 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
85 84 1 1 0 0 0
84 94 1 0 0 0 0
85 86 1 0 0 0 0
85 90 1 0 0 0 0
86 87 1 0 0 0 0
86 93 1 1 0 0 0
87 88 1 0 0 0 0
87 92 1 1 0 0 0
88 89 1 0 0 0 0
88 91 1 6 0 0 0
89 90 1 0 0 0 0
89 51 1 1 0 0 0
95 91 1 0 0 0 0
96 95 1 0 0 0 0
97 95 2 0 0 0 0
99 98 1 1 0 0 0
98108 1 0 0 0 0
99100 1 0 0 0 0
99104 1 0 0 0 0
100101 1 0 0 0 0
100107 1 1 0 0 0
101102 1 0 0 0 0
101106 1 1 0 0 0
102103 1 0 0 0 0
102105 1 6 0 0 0
103104 1 0 0 0 0
103 92 1 1 0 0 0
109 60 1 0 0 0 0
110109 1 0 0 0 0
111110 1 0 0 0 0
112111 1 0 0 0 0
113112 2 0 0 0 0
114113 1 0 0 0 0
115114 1 0 0 0 0
116115 1 0 0 0 0
117116 1 0 0 0 0
118117 1 0 0 0 0
119118 1 0 0 0 0
120119 1 0 0 0 0
121120 1 0 0 0 0
122121 1 0 0 0 0
123122 1 0 0 0 0
124123 1 0 0 0 0
125124 1 0 0 0 0
111126 1 1 0 0 0
110127 1 6 0 0 0
128125 1 0 0 0 0
130129 1 0 0 0 0
131130 1 0 0 0 0
132131 1 0 0 0 0
133132 1 0 0 0 0
134133 1 0 0 0 0
135134 1 0 0 0 0
136135 1 0 0 0 0
137136 1 0 0 0 0
138137 1 0 0 0 0
139138 1 0 0 0 0
140139 1 0 0 0 0
127140 1 0 0 0 0
141140 2 0 0 0 0
142129 1 0 0 0 0
143142 1 0 0 0 0
144143 1 0 0 0 0
145144 1 0 0 0 0
146145 1 0 0 0 0
147146 1 0 0 0 0
148147 1 0 0 0 0
149148 1 0 0 0 0
M END
3D MOL for HMDB0012013 (Ganglioside GT1c (d18:1/20:0))HMDB0012013
RDKit 3D
Ganglioside GT1c (d18:1/20:0)
319325 0 0 0 0 0 0 0 0999 V2000
-11.0447 -0.7868 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4248 0.4046 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0371 0.5492 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2325 1.6616 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0505 1.5462 -2.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1748 2.6688 -3.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7161 4.0453 -2.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7968 5.0858 -3.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6441 4.9883 -4.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7353 6.1084 -5.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 6.2315 -6.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9982 5.2339 -7.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5301 4.9698 -7.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0357 4.0066 -8.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4165 2.8790 -8.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9393 1.9337 -9.4209 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7245 2.5635 -9.8403 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5328 0.6121 -8.8117 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3103 0.0124 -9.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3928 -0.8087 -8.5569 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5302 -1.3935 -9.1588 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6337 -2.7294 -9.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3592 -3.2644 -7.9873 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4725 -4.3511 -7.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2063 -5.2893 -8.3482 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6647 -2.2231 -7.0078 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1888 -2.5642 -5.7701 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3631 -2.0591 -4.8217 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8312 -0.6894 -4.7203 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7810 -0.0466 -4.2078 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4527 1.3269 -4.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2952 1.7750 -3.7656 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8103 -0.3920 -2.5896 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0717 -0.1844 -2.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9869 0.6874 -2.4679 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1619 0.0090 -2.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1679 0.7981 -3.3011 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2037 -0.0379 -4.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7667 -1.0098 -3.2129 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8149 1.4587 -2.1111 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8470 0.6363 -1.5955 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8316 1.6940 -1.0163 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1736 0.9047 0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6862 1.6113 1.1594 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0110 1.2502 1.4825 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5449 2.3985 2.0541 C 0 0 2 0 0 0 0 0 0 0 0 0
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74 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
78 79 1 0
77 80 1 0
81 80 1 6
81 82 1 0
82 83 2 0
82 84 1 0
81 85 1 0
85 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
90 92 2 0
88 93 1 0
93 94 1 0
94 95 1 0
94 96 1 0
96 97 1 0
97 98 1 0
96 99 1 0
100 99 1 1
100101 1 0
101102 2 0
101103 1 0
100104 1 0
104105 1 0
105106 1 0
105107 1 0
107108 1 0
108109 1 0
109110 1 0
109111 2 0
107112 1 0
112113 1 0
113114 1 0
113115 1 0
115116 1 0
115117 1 0
117118 1 0
112119 1 0
93120 1 0
74121 1 0
60122 1 0
122123 1 0
26124 1 0
124125 1 0
124126 1 0
126127 1 0
18128 1 0
128129 1 0
129130 2 0
129131 1 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
144145 1 0
145146 1 0
146147 1 0
147148 1 0
148149 1 0
126 21 1 0
122 28 1 0
55 35 1 0
121 62 1 0
53 44 1 0
120 81 1 0
119100 1 0
1150 1 0
1151 1 0
1152 1 0
2153 1 0
2154 1 0
3155 1 0
3156 1 0
4157 1 0
4158 1 0
5159 1 0
5160 1 0
6161 1 0
6162 1 0
7163 1 0
7164 1 0
8165 1 0
8166 1 0
9167 1 0
9168 1 0
10169 1 0
10170 1 0
11171 1 0
11172 1 0
12173 1 0
12174 1 0
13175 1 0
13176 1 0
14177 1 0
15178 1 0
16179 1 6
17180 1 0
18181 1 1
19182 1 0
19183 1 0
21184 1 6
23185 1 6
24186 1 0
24187 1 0
25188 1 0
26189 1 1
28190 1 6
30191 1 6
31192 1 0
31193 1 0
32194 1 0
33195 1 1
35196 1 6
37197 1 6
38198 1 0
38199 1 0
39200 1 0
40201 1 6
41202 1 0
42203 1 1
44204 1 6
46205 1 6
47206 1 0
47207 1 0
48208 1 0
49209 1 1
50210 1 0
51211 1 1
52212 1 0
53213 1 1
54214 1 0
55215 1 1
56216 1 0
56217 1 0
58218 1 0
58219 1 0
58220 1 0
60221 1 6
65222 1 0
66223 1 0
66224 1 0
67225 1 1
68226 1 0
69227 1 6
70228 1 0
72229 1 0
72230 1 0
72231 1 0
74232 1 0
75233 1 6
76234 1 0
77235 1 1
78236 1 0
78237 1 0
79238 1 0
84239 1 0
85240 1 0
85241 1 0
86242 1 1
87243 1 0
88244 1 1
89245 1 0
91246 1 0
91247 1 0
91248 1 0
93249 1 0
94250 1 1
95251 1 0
96252 1 6
97253 1 0
97254 1 0
98255 1 0
103256 1 0
104257 1 0
104258 1 0
105259 1 6
106260 1 0
107261 1 1
108262 1 0
110263 1 0
110264 1 0
110265 1 0
112266 1 0
113267 1 6
114268 1 0
115269 1 6
116270 1 0
117271 1 0
117272 1 0
118273 1 0
122274 1 1
123275 1 0
124276 1 6
125277 1 0
126278 1 1
127279 1 0
128280 1 0
131281 1 0
131282 1 0
132283 1 0
132284 1 0
133285 1 0
133286 1 0
134287 1 0
134288 1 0
135289 1 0
135290 1 0
136291 1 0
136292 1 0
137293 1 0
137294 1 0
138295 1 0
138296 1 0
139297 1 0
139298 1 0
140299 1 0
140300 1 0
141301 1 0
141302 1 0
142303 1 0
142304 1 0
143305 1 0
143306 1 0
144307 1 0
144308 1 0
145309 1 0
145310 1 0
146311 1 0
146312 1 0
147313 1 0
147314 1 0
148315 1 0
148316 1 0
149317 1 0
149318 1 0
149319 1 0
M END
3D SDF for HMDB0012013 (Ganglioside GT1c (d18:1/20:0))
Mrv0541 02241203122D
149155 0 0 1 0 999 V2000
5.0258 -16.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3113 -16.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5969 -16.9992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3113 -15.7617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0258 -15.3492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7403 -15.7617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4547 -15.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4547 -14.5242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7403 -14.1117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0258 -14.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3113 -14.1117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3113 -13.2867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5727 -12.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8340 -13.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1097 -12.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5969 -14.5242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6535 -13.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3741 -13.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9528 -13.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3046 -14.2968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7403 -16.5867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9058 -12.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9039 -13.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6174 -13.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1885 -13.4924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4750 -13.0783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4769 -12.2533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7634 -11.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0480 -12.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0461 -13.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7596 -13.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7577 -14.3141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0423 -14.7250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0403 -15.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7779 -16.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4712 -14.7282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3588 -11.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8121 -12.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1567 -11.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1473 -11.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1923 -11.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6949 -8.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9934 -9.1936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4765 -9.8367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7751 -10.6057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5904 -10.7318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1072 -10.0887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8087 -9.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9225 -10.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8889 -11.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6151 -9.6845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2512 -7.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9729 -8.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2613 -9.7152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7362 -10.3514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0246 -11.1244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8382 -11.2611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3633 -10.6248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0750 -9.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1770 -10.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1266 -12.0340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4994 -11.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1593 -8.8055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 -11.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0529 -10.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3399 -10.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7688 -10.5430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4818 -10.9580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4789 -11.7830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1919 -12.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9078 -11.7880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9107 -10.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1977 -10.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2006 -9.7230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9165 -9.3130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9195 -8.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1824 -8.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4946 -9.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4876 -9.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7904 -11.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0760 -11.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2210 -12.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8835 -12.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1040 -6.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5754 -7.5020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7625 -7.3609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2339 -7.9943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5181 -8.7688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3309 -8.9099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8595 -8.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9894 -9.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4211 -7.8531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4783 -6.5864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8198 -6.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2735 -10.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9337 -10.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0864 -10.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9822 -5.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4374 -5.6704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6285 -5.5085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0838 -6.1280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3479 -6.9095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1569 -7.0716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7016 -6.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8031 -7.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2748 -5.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3644 -4.7269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7181 -4.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8955 -11.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6059 -10.7476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3243 -11.1531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.0348 -10.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7533 -11.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4637 -10.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1822 -11.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8926 -10.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6111 -11.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3215 -10.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0400 -11.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7504 -10.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4689 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1793 -10.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8978 -11.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6082 -10.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3267 -11.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3324 -11.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5978 -9.9226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.0372 -10.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1715 -9.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4576 -9.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7425 -9.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0286 -9.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3136 -9.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5997 -9.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8846 -9.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1708 -9.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4557 -9.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7418 -9.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0267 -9.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3129 -9.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3140 -8.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8865 -9.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6005 -9.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3155 -9.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0294 -9.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7444 -9.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4583 -9.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1733 -9.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8872 -9.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
5 4 1 1 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 6 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 1 0 0 0
8 20 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 6 0 0 0
12 13 1 0 0 0 0
12 15 1 1 0 0 0
13 14 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
27 28 1 0 0 0 0
27 41 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 37 1 1 0 0 0
29 40 1 6 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 36 1 6 0 0 0
33 34 1 0 0 0 0
33 20 1 1 0 0 0
34 35 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
43 42 1 1 0 0 0
42 52 1 0 0 0 0
43 44 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
44 51 1 1 0 0 0
45 46 1 0 0 0 0
45 40 1 1 0 0 0
46 47 1 0 0 0 0
46 50 1 6 0 0 0
47 48 1 0 0 0 0
47 49 1 1 0 0 0
54 53 1 1 0 0 0
53 63 1 0 0 0 0
54 55 1 0 0 0 0
54 59 1 0 0 0 0
55 56 1 0 0 0 0
55 49 1 6 0 0 0
56 57 1 0 0 0 0
56 62 1 1 0 0 0
57 58 1 0 0 0 0
57 61 1 6 0 0 0
58 59 1 0 0 0 0
58 60 1 1 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
68 67 1 1 0 0 0
68 69 1 0 0 0 0
68 73 1 0 0 0 0
69 70 1 0 0 0 0
69 83 1 6 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 80 1 1 0 0 0
71 15 1 6 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 79 1 6 0 0 0
75 76 1 0 0 0 0
75 78 1 1 0 0 0
76 77 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
85 84 1 1 0 0 0
84 94 1 0 0 0 0
85 86 1 0 0 0 0
85 90 1 0 0 0 0
86 87 1 0 0 0 0
86 93 1 1 0 0 0
87 88 1 0 0 0 0
87 92 1 1 0 0 0
88 89 1 0 0 0 0
88 91 1 6 0 0 0
89 90 1 0 0 0 0
89 51 1 1 0 0 0
95 91 1 0 0 0 0
96 95 1 0 0 0 0
97 95 2 0 0 0 0
99 98 1 1 0 0 0
98108 1 0 0 0 0
99100 1 0 0 0 0
99104 1 0 0 0 0
100101 1 0 0 0 0
100107 1 1 0 0 0
101102 1 0 0 0 0
101106 1 1 0 0 0
102103 1 0 0 0 0
102105 1 6 0 0 0
103104 1 0 0 0 0
103 92 1 1 0 0 0
109 60 1 0 0 0 0
110109 1 0 0 0 0
111110 1 0 0 0 0
112111 1 0 0 0 0
113112 2 0 0 0 0
114113 1 0 0 0 0
115114 1 0 0 0 0
116115 1 0 0 0 0
117116 1 0 0 0 0
118117 1 0 0 0 0
119118 1 0 0 0 0
120119 1 0 0 0 0
121120 1 0 0 0 0
122121 1 0 0 0 0
123122 1 0 0 0 0
124123 1 0 0 0 0
125124 1 0 0 0 0
111126 1 1 0 0 0
110127 1 6 0 0 0
128125 1 0 0 0 0
130129 1 0 0 0 0
131130 1 0 0 0 0
132131 1 0 0 0 0
133132 1 0 0 0 0
134133 1 0 0 0 0
135134 1 0 0 0 0
136135 1 0 0 0 0
137136 1 0 0 0 0
138137 1 0 0 0 0
139138 1 0 0 0 0
140139 1 0 0 0 0
127140 1 0 0 0 0
141140 2 0 0 0 0
142129 1 0 0 0 0
143142 1 0 0 0 0
144143 1 0 0 0 0
145144 1 0 0 0 0
146145 1 0 0 0 0
147146 1 0 0 0 0
148147 1 0 0 0 0
149148 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0012013
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)N[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@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](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)[C@H](O)\C=C\CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C98H170N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-68(119)102-56(57(114)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)50-136-90-80(128)78(126)83(66(48-108)139-90)142-92-81(129)88(84(67(49-109)140-92)143-89-55(39-51(3)110)82(74(122)63(45-105)137-89)141-91-79(127)77(125)73(121)62(44-104)138-91)149-98(95(134)135)42-60(117)71(101-54(6)113)87(148-98)76(124)65(47-107)145-97(94(132)133)41-59(116)70(100-53(5)112)86(147-97)75(123)64(46-106)144-96(93(130)131)40-58(115)69(99-52(4)111)85(146-96)72(120)61(118)43-103/h35,37,55-67,69-92,103-109,114-118,120-129H,7-34,36,38-50H2,1-6H3,(H,99,111)(H,100,112)(H,101,113)(H,102,119)(H,130,131)(H,132,133)(H,134,135)/b37-35+/t55-,56+,57-,58+,59+,60+,61-,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-,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>
PRZJLXKQFIDOEE-BCBCNLEUSA-N
> <FORMULA>
C98H170N4O47
> <MOLECULAR_WEIGHT>
2156.397
> <EXACT_MASS>
2155.103538694
> <JCHEM_ACCEPTOR_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
229.27173549170303
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
29
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-icosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.88
> <JCHEM_LOGP>
-0.9176722650000008
> <ALOGPS_LOGS>
-3.54
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.773637124236296
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2577427197147157
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476121977780165
> <JCHEM_POLAR_SURFACE_AREA>
819.6500000000005
> <JCHEM_REFRACTIVITY>
507.5767999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
69
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.16e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-icosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0012013 (Ganglioside GT1c (d18:1/20:0))HMDB0012013
RDKit 3D
Ganglioside GT1c (d18:1/20:0)
319325 0 0 0 0 0 0 0 0999 V2000
-11.0447 -0.7868 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7968 5.0858 -3.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6441 4.9883 -4.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9301 0.2408 8.4240 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7241 1.4356 8.1843 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1167 1.4452 8.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8952 2.6889 8.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7212 0.4044 8.7065 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8472 0.5824 9.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7679 1.9582 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1492 0.8779 1.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 0.1680 2.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2149 -0.5149 2.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1785 -1.2661 2.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5380 -5.2354 11.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0677 -2.5914 6.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1050 -2.2783 8.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9229 -1.9131 8.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3551 -0.7316 6.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0693 1.1133 6.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 0.0745 8.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6011 0.0929 5.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1835 2.6210 5.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7388 -0.5447 5.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8631 -1.5333 7.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8013 0.4049 6.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5828 -1.9470 6.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6765 -0.5030 8.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2630 2.3376 7.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6482 3.0942 7.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5917 3.4706 8.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9810 2.5064 8.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3042 1.3545 10.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5523 -1.0759 9.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 0.5071 11.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9342 -1.9670 10.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1765 -3.2039 11.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9298 -0.0075 11.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7718 -0.4515 12.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9314 -1.8569 11.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8991 -3.2131 -3.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7302 -4.5659 -4.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3731 -1.8370 -8.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0945 -0.7341 -6.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3830 0.3729 -8.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4047 0.1040 -9.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3283 -1.3190 -8.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2646 -1.9382 -6.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3736 -1.4648 -8.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3023 -1.3217 -5.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4037 0.2309 -6.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5049 1.1021 -5.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7902 0.5206 -4.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4045 -1.3426 -5.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5906 -1.3557 -3.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5405 0.7885 -4.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3397 -0.5208 -3.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5331 0.4178 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3507 1.7941 -3.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3379 0.8754 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0975 2.2435 -2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1191 2.0452 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1529 3.2844 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3144 4.1517 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1612 4.3423 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1978 3.8176 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9912 2.2530 1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1166 3.3734 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5723 1.7740 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1596 2.7453 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5281 1.4926 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5963 1.3771 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4073 0.1930 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5431 -0.6156 3.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4585 0.9005 3.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8014 -1.1891 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8290 0.3017 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6869 -0.5393 3.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6849 -2.0806 3.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6144 -2.6237 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6645 -1.2126 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8017 -2.0567 3.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7300 -3.4825 3.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8960 -3.0551 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1403 -4.4542 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2026 -2.9988 2.0315 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
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10 11 1 0
11 12 1 0
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33 60 1 0
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100101 1 0
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126 21 1 0
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30191 1 6
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122274 1 1
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134287 1 0
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140300 1 0
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148315 1 0
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149317 1 0
149318 1 0
149319 1 0
M END
PDB for HMDB0012013 (Ganglioside GT1c (d18:1/20:0))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 9.381 -31.732 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 8.048 -30.962 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 6.714 -31.732 0.000 0.00 0.00 O+0 HETATM 4 N UNK 0 8.048 -29.422 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 9.381 -28.652 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.715 -29.422 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 12.049 -28.652 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 12.049 -27.112 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 10.715 -26.342 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 9.381 -27.112 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 8.048 -26.342 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 8.048 -24.802 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.669 -24.006 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 5.290 -24.802 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 9.538 -23.598 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 6.714 -27.112 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 12.420 -25.758 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 13.765 -25.092 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 11.112 -24.735 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 13.635 -26.687 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 10.715 -30.962 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 20.357 -22.879 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 20.354 -24.419 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 21.686 -25.192 0.000 0.00 0.00 O+0 HETATM 25 N UNK 0 19.019 -25.186 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 17.687 -24.413 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 17.690 -22.873 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 16.358 -22.100 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 15.023 -22.867 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 15.019 -24.407 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 16.351 -25.180 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 16.348 -26.720 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 15.012 -27.487 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 15.009 -29.079 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 16.385 -29.878 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 17.680 -27.493 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 13.736 -22.348 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 12.716 -23.216 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 13.359 -20.608 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 15.208 -21.101 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 19.026 -22.106 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 16.230 -15.726 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 16.788 -17.161 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 15.823 -18.362 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 16.380 -19.797 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 17.902 -20.033 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 18.867 -18.832 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 18.310 -17.397 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 20.389 -19.067 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 18.459 -21.468 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 14.215 -18.078 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 17.269 -14.563 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 22.349 -16.692 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 22.888 -18.135 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 21.908 -19.323 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 22.446 -20.766 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 23.965 -21.021 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 24.945 -19.833 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 24.407 -18.390 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 26.464 -20.088 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 24.503 -22.463 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 21.466 -21.953 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 20.831 -16.437 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 3.827 -21.986 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 3.832 -20.446 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 2.501 -19.671 0.000 0.00 0.00 O+0 HETATM 67 N UNK 0 5.168 -19.680 0.000 0.00 0.00 N+0 HETATM 68 C UNK 0 6.499 -20.455 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 6.494 -21.995 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 7.825 -22.770 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 9.161 -22.004 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 9.167 -20.464 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 7.836 -19.690 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 7.841 -18.150 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 9.177 -17.384 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 9.183 -15.792 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 7.807 -14.991 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 10.257 -18.018 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 6.510 -17.375 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 10.809 -21.745 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 11.342 -20.787 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 11.613 -22.771 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 5.383 -22.935 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 15.127 -12.822 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 14.141 -14.004 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 12.623 -13.740 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 11.637 -14.923 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 12.167 -16.368 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 13.684 -16.632 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 14.671 -15.450 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 11.180 -17.551 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 10.119 -14.659 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 12.093 -12.295 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 14.597 -11.376 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 11.711 -18.996 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 11.076 -19.771 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 13.228 -19.260 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 11.167 -9.428 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 10.150 -10.585 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 8.640 -10.283 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 7.623 -11.439 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 8.116 -12.898 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 9.626 -13.200 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 10.643 -12.044 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 7.099 -14.054 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 6.113 -11.137 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 8.147 -8.824 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 10.674 -7.969 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 27.805 -20.845 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 29.131 -20.062 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 30.472 -20.819 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 31.798 -20.036 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 33.139 -20.793 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 34.466 -20.010 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 35.807 -20.767 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 37.133 -19.984 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 38.474 -20.741 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 39.800 -19.957 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 41.141 -20.714 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 42.467 -19.932 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 43.809 -20.688 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 45.135 -19.905 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 46.476 -20.662 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 47.802 -19.879 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 49.143 -20.636 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 30.487 -22.359 0.000 0.00 0.00 O+0 HETATM 127 N UNK 0 29.116 -18.522 0.000 0.00 0.00 N+0 HETATM 128 C UNK 0 50.469 -19.853 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 45.120 -18.544 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 43.788 -17.772 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 42.453 -18.540 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 41.120 -17.769 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 39.785 -18.537 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 38.453 -17.765 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 37.118 -18.533 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 35.785 -17.761 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 34.451 -18.529 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 33.118 -17.758 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 31.783 -18.526 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 30.451 -17.754 0.000 0.00 0.00 C+0 HETATM 141 O UNK 0 30.453 -16.214 0.000 0.00 0.00 O+0 HETATM 142 C UNK 0 46.455 -17.776 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 47.788 -18.548 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 49.122 -17.780 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 50.455 -18.551 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 51.790 -17.783 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 53.122 -18.555 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 54.457 -17.787 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 55.789 -18.559 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 10 CONECT 6 5 7 21 CONECT 7 6 8 CONECT 8 7 9 17 20 CONECT 9 8 10 CONECT 10 5 9 11 CONECT 11 10 12 16 CONECT 12 11 13 15 CONECT 13 12 14 CONECT 14 13 CONECT 15 12 71 CONECT 16 11 CONECT 17 8 18 19 CONECT 18 17 CONECT 19 17 CONECT 20 8 33 CONECT 21 6 CONECT 22 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 31 CONECT 27 26 28 41 CONECT 28 27 29 CONECT 29 28 30 37 40 CONECT 30 29 31 CONECT 31 26 30 32 CONECT 32 31 33 36 CONECT 33 32 34 20 CONECT 34 33 35 CONECT 35 34 CONECT 36 32 CONECT 37 29 38 39 CONECT 38 37 CONECT 39 37 CONECT 40 29 45 CONECT 41 27 CONECT 42 43 52 CONECT 43 42 44 48 CONECT 44 43 45 51 CONECT 45 44 46 40 CONECT 46 45 47 50 CONECT 47 46 48 49 CONECT 48 43 47 CONECT 49 47 55 CONECT 50 46 CONECT 51 44 89 CONECT 52 42 CONECT 53 54 63 CONECT 54 53 55 59 CONECT 55 54 56 49 CONECT 56 55 57 62 CONECT 57 56 58 61 CONECT 58 57 59 60 CONECT 59 54 58 CONECT 60 58 109 CONECT 61 57 CONECT 62 56 CONECT 63 53 CONECT 64 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 CONECT 68 67 69 73 CONECT 69 68 70 83 CONECT 70 69 71 CONECT 71 70 72 80 15 CONECT 72 71 73 CONECT 73 68 72 74 CONECT 74 73 75 79 CONECT 75 74 76 78 CONECT 76 75 77 CONECT 77 76 CONECT 78 75 CONECT 79 74 CONECT 80 71 81 82 CONECT 81 80 CONECT 82 80 CONECT 83 69 CONECT 84 85 94 CONECT 85 84 86 90 CONECT 86 85 87 93 CONECT 87 86 88 92 CONECT 88 87 89 91 CONECT 89 88 90 51 CONECT 90 85 89 CONECT 91 88 95 CONECT 92 87 103 CONECT 93 86 CONECT 94 84 CONECT 95 91 96 97 CONECT 96 95 CONECT 97 95 CONECT 98 99 108 CONECT 99 98 100 104 CONECT 100 99 101 107 CONECT 101 100 102 106 CONECT 102 101 103 105 CONECT 103 102 104 92 CONECT 104 99 103 CONECT 105 102 CONECT 106 101 CONECT 107 100 CONECT 108 98 CONECT 109 60 110 CONECT 110 109 111 127 CONECT 111 110 112 126 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 115 CONECT 115 114 116 CONECT 116 115 117 CONECT 117 116 118 CONECT 118 117 119 CONECT 119 118 120 CONECT 120 119 121 CONECT 121 120 122 CONECT 122 121 123 CONECT 123 122 124 CONECT 124 123 125 CONECT 125 124 128 CONECT 126 111 CONECT 127 110 140 CONECT 128 125 CONECT 129 130 142 CONECT 130 129 131 CONECT 131 130 132 CONECT 132 131 133 CONECT 133 132 134 CONECT 134 133 135 CONECT 135 134 136 CONECT 136 135 137 CONECT 137 136 138 CONECT 138 137 139 CONECT 139 138 140 CONECT 140 139 127 141 CONECT 141 140 CONECT 142 129 143 CONECT 143 142 144 CONECT 144 143 145 CONECT 145 144 146 CONECT 146 145 147 CONECT 147 146 148 CONECT 148 147 149 CONECT 149 148 MASTER 0 0 0 0 0 0 0 0 149 0 310 0 END 3D PDB for HMDB0012013 (Ganglioside GT1c (d18:1/20:0))COMPND HMDB0012013 HETATM 1 C1 UNL 1 -11.045 -0.787 -0.181 1.00 0.00 C HETATM 2 C2 UNL 1 -10.425 0.405 -0.910 1.00 0.00 C HETATM 3 C3 UNL 1 -9.037 0.549 -0.387 1.00 0.00 C HETATM 4 C4 UNL 1 -8.233 1.662 -0.970 1.00 0.00 C HETATM 5 C5 UNL 1 -8.050 1.546 -2.458 1.00 0.00 C HETATM 6 C6 UNL 1 -7.175 2.669 -3.011 1.00 0.00 C HETATM 7 C7 UNL 1 -7.716 4.045 -2.784 1.00 0.00 C HETATM 8 C8 UNL 1 -6.797 5.086 -3.369 1.00 0.00 C HETATM 9 C9 UNL 1 -6.644 4.988 -4.877 1.00 0.00 C HETATM 10 C10 UNL 1 -5.735 6.108 -5.376 1.00 0.00 C HETATM 11 C11 UNL 1 -5.601 6.232 -6.826 1.00 0.00 C HETATM 12 C12 UNL 1 -4.998 5.234 -7.694 1.00 0.00 C HETATM 13 C13 UNL 1 -3.530 4.970 -7.543 1.00 0.00 C HETATM 14 C14 UNL 1 -3.036 4.007 -8.558 1.00 0.00 C HETATM 15 C15 UNL 1 -2.417 2.879 -8.329 1.00 0.00 C HETATM 16 C16 UNL 1 -1.939 1.934 -9.421 1.00 0.00 C HETATM 17 O1 UNL 1 -0.725 2.563 -9.840 1.00 0.00 O HETATM 18 C17 UNL 1 -1.533 0.612 -8.812 1.00 0.00 C HETATM 19 C18 UNL 1 -0.310 0.012 -9.425 1.00 0.00 C HETATM 20 O2 UNL 1 0.393 -0.809 -8.557 1.00 0.00 O HETATM 21 C19 UNL 1 1.530 -1.393 -9.159 1.00 0.00 C HETATM 22 O3 UNL 1 1.634 -2.729 -9.054 1.00 0.00 O HETATM 23 C20 UNL 1 2.359 -3.264 -7.987 1.00 0.00 C HETATM 24 C21 UNL 1 1.473 -4.351 -7.368 1.00 0.00 C HETATM 25 O4 UNL 1 1.206 -5.289 -8.348 1.00 0.00 O HETATM 26 C22 UNL 1 2.665 -2.223 -7.008 1.00 0.00 C HETATM 27 O5 UNL 1 3.189 -2.564 -5.770 1.00 0.00 O HETATM 28 C23 UNL 1 2.363 -2.059 -4.822 1.00 0.00 C HETATM 29 O6 UNL 1 2.831 -0.689 -4.720 1.00 0.00 O HETATM 30 C24 UNL 1 1.781 -0.047 -4.208 1.00 0.00 C HETATM 31 C25 UNL 1 1.453 1.327 -4.467 1.00 0.00 C HETATM 32 O7 UNL 1 0.295 1.775 -3.766 1.00 0.00 O HETATM 33 C26 UNL 1 1.810 -0.392 -2.590 1.00 0.00 C HETATM 34 O8 UNL 1 3.072 -0.184 -2.247 1.00 0.00 O HETATM 35 C27 UNL 1 3.987 0.687 -2.468 1.00 0.00 C HETATM 36 O9 UNL 1 5.162 0.009 -2.824 1.00 0.00 O HETATM 37 C28 UNL 1 6.168 0.798 -3.301 1.00 0.00 C HETATM 38 C29 UNL 1 7.204 -0.038 -4.065 1.00 0.00 C HETATM 39 O10 UNL 1 7.767 -1.010 -3.213 1.00 0.00 O HETATM 40 C30 UNL 1 6.815 1.459 -2.111 1.00 0.00 C HETATM 41 O11 UNL 1 7.847 0.636 -1.595 1.00 0.00 O HETATM 42 C31 UNL 1 5.832 1.694 -1.016 1.00 0.00 C HETATM 43 O12 UNL 1 6.174 0.905 0.095 1.00 0.00 O HETATM 44 C32 UNL 1 6.686 1.611 1.159 1.00 0.00 C HETATM 45 O13 UNL 1 8.011 1.250 1.483 1.00 0.00 O HETATM 46 C33 UNL 1 8.545 2.399 2.054 1.00 0.00 C HETATM 47 C34 UNL 1 10.039 2.449 2.093 1.00 0.00 C HETATM 48 O14 UNL 1 10.638 2.406 0.822 1.00 0.00 O HETATM 49 C35 UNL 1 7.950 2.614 3.402 1.00 0.00 C HETATM 50 O15 UNL 1 8.715 2.007 4.408 1.00 0.00 O HETATM 51 C36 UNL 1 6.528 2.233 3.542 1.00 0.00 C HETATM 52 O16 UNL 1 6.397 1.490 4.736 1.00 0.00 O HETATM 53 C37 UNL 1 5.859 1.531 2.398 1.00 0.00 C HETATM 54 O17 UNL 1 4.640 2.201 2.143 1.00 0.00 O HETATM 55 C38 UNL 1 4.391 1.692 -1.359 1.00 0.00 C HETATM 56 C39 UNL 1 3.988 3.085 -1.831 1.00 0.00 C HETATM 57 C40 UNL 1 4.280 4.217 -0.997 1.00 0.00 C HETATM 58 C41 UNL 1 3.198 4.722 -0.042 1.00 0.00 C HETATM 59 O18 UNL 1 5.317 4.821 -0.980 1.00 0.00 O HETATM 60 C42 UNL 1 1.303 -1.786 -2.593 1.00 0.00 C HETATM 61 O19 UNL 1 1.185 -2.220 -1.308 1.00 0.00 O HETATM 62 C43 UNL 1 0.023 -2.829 -0.900 1.00 0.00 C HETATM 63 C44 UNL 1 0.206 -4.310 -1.316 1.00 0.00 C HETATM 64 O20 UNL 1 1.374 -4.753 -1.430 1.00 0.00 O HETATM 65 O21 UNL 1 -0.845 -5.140 -1.558 1.00 0.00 O HETATM 66 C45 UNL 1 -1.230 -2.391 -1.457 1.00 0.00 C HETATM 67 C46 UNL 1 -2.489 -2.847 -0.765 1.00 0.00 C HETATM 68 O22 UNL 1 -3.613 -2.166 -1.145 1.00 0.00 O HETATM 69 C47 UNL 1 -2.263 -2.626 0.722 1.00 0.00 C HETATM 70 N1 UNL 1 -3.435 -2.815 1.489 1.00 0.00 N HETATM 71 C48 UNL 1 -4.034 -1.783 2.284 1.00 0.00 C HETATM 72 C49 UNL 1 -5.251 -1.945 3.088 1.00 0.00 C HETATM 73 O23 UNL 1 -3.450 -0.664 2.271 1.00 0.00 O HETATM 74 C50 UNL 1 -1.018 -3.267 1.199 1.00 0.00 C HETATM 75 C51 UNL 1 -1.115 -4.627 1.829 1.00 0.00 C HETATM 76 O24 UNL 1 -2.353 -4.894 2.365 1.00 0.00 O HETATM 77 C52 UNL 1 -0.171 -4.769 3.067 1.00 0.00 C HETATM 78 C53 UNL 1 1.229 -4.481 2.548 1.00 0.00 C HETATM 79 O25 UNL 1 1.548 -5.373 1.517 1.00 0.00 O HETATM 80 O26 UNL 1 -0.489 -3.921 4.043 1.00 0.00 O HETATM 81 C54 UNL 1 -0.870 -4.264 5.298 1.00 0.00 C HETATM 82 C55 UNL 1 0.172 -4.991 6.104 1.00 0.00 C HETATM 83 O27 UNL 1 -0.015 -5.301 7.315 1.00 0.00 O HETATM 84 O28 UNL 1 1.397 -5.380 5.605 1.00 0.00 O HETATM 85 C56 UNL 1 -2.101 -5.145 5.262 1.00 0.00 C HETATM 86 C57 UNL 1 -2.605 -5.502 6.651 1.00 0.00 C HETATM 87 O29 UNL 1 -3.843 -6.169 6.439 1.00 0.00 O HETATM 88 C58 UNL 1 -2.802 -4.226 7.408 1.00 0.00 C HETATM 89 N2 UNL 1 -2.573 -4.346 8.830 1.00 0.00 N HETATM 90 C59 UNL 1 -3.634 -4.476 9.789 1.00 0.00 C HETATM 91 C60 UNL 1 -3.438 -4.614 11.237 1.00 0.00 C HETATM 92 O30 UNL 1 -4.836 -4.475 9.346 1.00 0.00 O HETATM 93 C61 UNL 1 -2.253 -3.011 6.760 1.00 0.00 C HETATM 94 C62 UNL 1 -2.032 -1.969 7.815 1.00 0.00 C HETATM 95 O31 UNL 1 -2.988 -1.793 8.779 1.00 0.00 O HETATM 96 C63 UNL 1 -1.741 -0.562 7.172 1.00 0.00 C HETATM 97 C64 UNL 1 -3.135 0.081 7.083 1.00 0.00 C HETATM 98 O32 UNL 1 -3.961 -0.556 6.157 1.00 0.00 O HETATM 99 O33 UNL 1 -1.012 0.164 8.082 1.00 0.00 O HETATM 100 C65 UNL 1 0.240 0.583 7.669 1.00 0.00 C HETATM 101 C66 UNL 1 0.121 1.661 6.648 1.00 0.00 C HETATM 102 O34 UNL 1 -0.923 2.185 6.274 1.00 0.00 O HETATM 103 O35 UNL 1 1.293 2.158 6.021 1.00 0.00 O HETATM 104 C67 UNL 1 1.017 -0.509 7.068 1.00 0.00 C HETATM 105 C68 UNL 1 2.512 -0.282 7.077 1.00 0.00 C HETATM 106 O36 UNL 1 3.164 -1.506 6.776 1.00 0.00 O HETATM 107 C69 UNL 1 2.930 0.241 8.424 1.00 0.00 C HETATM 108 N3 UNL 1 3.724 1.436 8.184 1.00 0.00 N HETATM 109 C70 UNL 1 5.117 1.445 8.350 1.00 0.00 C HETATM 110 C71 UNL 1 5.895 2.689 8.102 1.00 0.00 C HETATM 111 O37 UNL 1 5.721 0.404 8.706 1.00 0.00 O HETATM 112 C72 UNL 1 1.847 0.582 9.355 1.00 0.00 C HETATM 113 C73 UNL 1 1.331 -0.488 10.256 1.00 0.00 C HETATM 114 O38 UNL 1 0.568 0.103 11.259 1.00 0.00 O HETATM 115 C74 UNL 1 2.316 -1.402 10.846 1.00 0.00 C HETATM 116 O39 UNL 1 1.626 -2.395 11.585 1.00 0.00 O HETATM 117 C75 UNL 1 3.292 -0.779 11.814 1.00 0.00 C HETATM 118 O40 UNL 1 4.129 -1.831 12.227 1.00 0.00 O HETATM 119 O41 UNL 1 0.814 1.238 8.762 1.00 0.00 O HETATM 120 O42 UNL 1 -1.116 -3.093 6.016 1.00 0.00 O HETATM 121 O43 UNL 1 0.121 -3.038 0.475 1.00 0.00 O HETATM 122 C76 UNL 1 2.086 -2.705 -3.553 1.00 0.00 C HETATM 123 O44 UNL 1 1.180 -3.769 -3.949 1.00 0.00 O HETATM 124 C77 UNL 1 3.590 -1.230 -7.723 1.00 0.00 C HETATM 125 O45 UNL 1 4.219 -0.354 -6.868 1.00 0.00 O HETATM 126 C78 UNL 1 2.758 -0.585 -8.769 1.00 0.00 C HETATM 127 O46 UNL 1 3.498 -0.230 -9.895 1.00 0.00 O HETATM 128 N4 UNL 1 -2.556 -0.286 -8.420 1.00 0.00 N HETATM 129 C79 UNL 1 -3.812 -0.008 -7.856 1.00 0.00 C HETATM 130 O47 UNL 1 -4.212 1.141 -7.678 1.00 0.00 O HETATM 131 C80 UNL 1 -4.740 -1.103 -7.412 1.00 0.00 C HETATM 132 C81 UNL 1 -5.752 -0.493 -6.411 1.00 0.00 C HETATM 133 C82 UNL 1 -4.966 0.194 -5.315 1.00 0.00 C HETATM 134 C83 UNL 1 -4.010 -0.701 -4.590 1.00 0.00 C HETATM 135 C84 UNL 1 -3.100 0.126 -3.695 1.00 0.00 C HETATM 136 C85 UNL 1 -3.813 0.970 -2.702 1.00 0.00 C HETATM 137 C86 UNL 1 -2.786 1.743 -1.849 1.00 0.00 C HETATM 138 C87 UNL 1 -3.407 2.632 -0.856 1.00 0.00 C HETATM 139 C88 UNL 1 -2.599 3.543 -0.039 1.00 0.00 C HETATM 140 C89 UNL 1 -1.505 3.043 0.827 1.00 0.00 C HETATM 141 C90 UNL 1 -0.328 2.493 0.124 1.00 0.00 C HETATM 142 C91 UNL 1 0.768 1.958 1.057 1.00 0.00 C HETATM 143 C92 UNL 1 0.149 0.878 1.883 1.00 0.00 C HETATM 144 C93 UNL 1 1.100 0.168 2.810 1.00 0.00 C HETATM 145 C94 UNL 1 2.215 -0.515 2.070 1.00 0.00 C HETATM 146 C95 UNL 1 3.179 -1.266 2.962 1.00 0.00 C HETATM 147 C96 UNL 1 4.212 -1.931 2.062 1.00 0.00 C HETATM 148 C97 UNL 1 5.223 -2.716 2.839 1.00 0.00 C HETATM 149 C98 UNL 1 6.193 -3.338 1.823 1.00 0.00 C HETATM 150 H1 UNL 1 -10.215 -1.531 -0.078 1.00 0.00 H HETATM 151 H2 UNL 1 -11.816 -1.261 -0.839 1.00 0.00 H HETATM 152 H3 UNL 1 -11.452 -0.473 0.791 1.00 0.00 H HETATM 153 H4 UNL 1 -10.481 0.177 -1.989 1.00 0.00 H HETATM 154 H5 UNL 1 -11.036 1.322 -0.675 1.00 0.00 H HETATM 155 H6 UNL 1 -8.500 -0.430 -0.440 1.00 0.00 H HETATM 156 H7 UNL 1 -9.141 0.762 0.722 1.00 0.00 H HETATM 157 H8 UNL 1 -7.210 1.621 -0.509 1.00 0.00 H HETATM 158 H9 UNL 1 -8.658 2.641 -0.702 1.00 0.00 H HETATM 159 H10 UNL 1 -9.057 1.559 -2.917 1.00 0.00 H HETATM 160 H11 UNL 1 -7.481 0.602 -2.695 1.00 0.00 H HETATM 161 H12 UNL 1 -6.957 2.515 -4.061 1.00 0.00 H HETATM 162 H13 UNL 1 -6.220 2.567 -2.409 1.00 0.00 H HETATM 163 H14 UNL 1 -8.760 4.165 -3.131 1.00 0.00 H HETATM 164 H15 UNL 1 -7.697 4.213 -1.667 1.00 0.00 H HETATM 165 H16 UNL 1 -7.194 6.079 -3.070 1.00 0.00 H HETATM 166 H17 UNL 1 -5.821 4.985 -2.858 1.00 0.00 H HETATM 167 H18 UNL 1 -7.645 5.131 -5.328 1.00 0.00 H HETATM 168 H19 UNL 1 -6.232 4.019 -5.184 1.00 0.00 H HETATM 169 H20 UNL 1 -4.759 6.078 -4.830 1.00 0.00 H HETATM 170 H21 UNL 1 -6.228 7.046 -4.980 1.00 0.00 H HETATM 171 H22 UNL 1 -6.688 6.388 -7.215 1.00 0.00 H HETATM 172 H23 UNL 1 -5.199 7.298 -7.066 1.00 0.00 H HETATM 173 H24 UNL 1 -5.195 5.555 -8.761 1.00 0.00 H HETATM 174 H25 UNL 1 -5.598 4.283 -7.604 1.00 0.00 H HETATM 175 H26 UNL 1 -3.357 4.552 -6.516 1.00 0.00 H HETATM 176 H27 UNL 1 -2.986 5.915 -7.590 1.00 0.00 H HETATM 177 H28 UNL 1 -3.218 4.307 -9.620 1.00 0.00 H HETATM 178 H29 UNL 1 -2.183 2.597 -7.316 1.00 0.00 H HETATM 179 H30 UNL 1 -2.646 1.786 -10.213 1.00 0.00 H HETATM 180 H31 UNL 1 -0.924 3.544 -9.936 1.00 0.00 H HETATM 181 H32 UNL 1 -1.116 1.046 -7.773 1.00 0.00 H HETATM 182 H33 UNL 1 -0.476 -0.465 -10.407 1.00 0.00 H HETATM 183 H34 UNL 1 0.394 0.877 -9.634 1.00 0.00 H HETATM 184 H35 UNL 1 1.414 -1.121 -10.256 1.00 0.00 H HETATM 185 H36 UNL 1 3.246 -3.789 -8.403 1.00 0.00 H HETATM 186 H37 UNL 1 1.957 -4.803 -6.474 1.00 0.00 H HETATM 187 H38 UNL 1 0.507 -3.859 -7.119 1.00 0.00 H HETATM 188 H39 UNL 1 0.363 -5.104 -8.814 1.00 0.00 H HETATM 189 H40 UNL 1 1.710 -1.617 -6.882 1.00 0.00 H HETATM 190 H41 UNL 1 1.366 -1.822 -5.352 1.00 0.00 H HETATM 191 H42 UNL 1 0.830 -0.645 -4.438 1.00 0.00 H HETATM 192 H43 UNL 1 1.021 1.331 -5.561 1.00 0.00 H HETATM 193 H44 UNL 1 2.155 2.141 -4.396 1.00 0.00 H HETATM 194 H45 UNL 1 -0.218 2.434 -4.286 1.00 0.00 H HETATM 195 H46 UNL 1 1.139 0.410 -2.432 1.00 0.00 H HETATM 196 H47 UNL 1 3.817 1.418 -3.313 1.00 0.00 H HETATM 197 H48 UNL 1 5.844 1.586 -4.006 1.00 0.00 H HETATM 198 H49 UNL 1 8.046 0.574 -4.440 1.00 0.00 H HETATM 199 H50 UNL 1 6.706 -0.497 -4.938 1.00 0.00 H HETATM 200 H51 UNL 1 7.069 -1.606 -2.815 1.00 0.00 H HETATM 201 H52 UNL 1 7.318 2.406 -2.404 1.00 0.00 H HETATM 202 H53 UNL 1 7.490 -0.052 -0.973 1.00 0.00 H HETATM 203 H54 UNL 1 6.057 2.749 -0.645 1.00 0.00 H HETATM 204 H55 UNL 1 6.710 2.700 0.853 1.00 0.00 H HETATM 205 H56 UNL 1 8.232 3.266 1.402 1.00 0.00 H HETATM 206 H57 UNL 1 10.427 1.627 2.701 1.00 0.00 H HETATM 207 H58 UNL 1 10.372 3.393 2.597 1.00 0.00 H HETATM 208 H59 UNL 1 10.942 3.301 0.541 1.00 0.00 H HETATM 209 H60 UNL 1 8.039 3.730 3.590 1.00 0.00 H HETATM 210 H61 UNL 1 8.983 2.653 5.121 1.00 0.00 H HETATM 211 H62 UNL 1 5.920 3.169 3.760 1.00 0.00 H HETATM 212 H63 UNL 1 7.184 0.893 4.869 1.00 0.00 H HETATM 213 H64 UNL 1 5.642 0.470 2.690 1.00 0.00 H HETATM 214 H65 UNL 1 4.403 2.766 2.901 1.00 0.00 H HETATM 215 H66 UNL 1 3.815 1.462 -0.421 1.00 0.00 H HETATM 216 H67 UNL 1 4.332 3.268 -2.884 1.00 0.00 H HETATM 217 H68 UNL 1 2.860 3.017 -1.947 1.00 0.00 H HETATM 218 H69 UNL 1 3.058 3.930 0.696 1.00 0.00 H HETATM 219 H70 UNL 1 2.254 4.876 -0.573 1.00 0.00 H HETATM 220 H71 UNL 1 3.548 5.687 0.376 1.00 0.00 H HETATM 221 H72 UNL 1 0.307 -1.778 -3.141 1.00 0.00 H HETATM 222 H73 UNL 1 -0.934 -6.092 -1.265 1.00 0.00 H HETATM 223 H74 UNL 1 -1.325 -2.711 -2.514 1.00 0.00 H HETATM 224 H75 UNL 1 -1.279 -1.266 -1.502 1.00 0.00 H HETATM 225 H76 UNL 1 -2.647 -3.919 -0.919 1.00 0.00 H HETATM 226 H77 UNL 1 -3.922 -1.570 -0.415 1.00 0.00 H HETATM 227 H78 UNL 1 -2.048 -1.485 0.794 1.00 0.00 H HETATM 228 H79 UNL 1 -3.944 -3.717 1.491 1.00 0.00 H HETATM 229 H80 UNL 1 -5.183 -2.927 3.627 1.00 0.00 H HETATM 230 H81 UNL 1 -5.319 -1.181 3.856 1.00 0.00 H HETATM 231 H82 UNL 1 -6.164 -2.042 2.451 1.00 0.00 H HETATM 232 H83 UNL 1 -0.780 -2.613 2.158 1.00 0.00 H HETATM 233 H84 UNL 1 -0.748 -5.383 1.123 1.00 0.00 H HETATM 234 H85 UNL 1 -2.701 -5.732 1.971 1.00 0.00 H HETATM 235 H86 UNL 1 -0.263 -5.854 3.341 1.00 0.00 H HETATM 236 H87 UNL 1 1.984 -4.520 3.351 1.00 0.00 H HETATM 237 H88 UNL 1 1.290 -3.454 2.149 1.00 0.00 H HETATM 238 H89 UNL 1 2.111 -6.065 1.907 1.00 0.00 H HETATM 239 H90 UNL 1 2.276 -4.903 5.789 1.00 0.00 H HETATM 240 H91 UNL 1 -2.921 -4.484 4.852 1.00 0.00 H HETATM 241 H92 UNL 1 -1.889 -6.034 4.688 1.00 0.00 H HETATM 242 H93 UNL 1 -2.003 -6.205 7.200 1.00 0.00 H HETATM 243 H94 UNL 1 -4.434 -5.465 6.020 1.00 0.00 H HETATM 244 H95 UNL 1 -3.959 -4.069 7.374 1.00 0.00 H HETATM 245 H96 UNL 1 -1.618 -4.336 9.207 1.00 0.00 H HETATM 246 H97 UNL 1 -3.306 -3.645 11.756 1.00 0.00 H HETATM 247 H98 UNL 1 -4.326 -5.134 11.703 1.00 0.00 H HETATM 248 H99 UNL 1 -2.538 -5.235 11.453 1.00 0.00 H HETATM 249 HA0 UNL 1 -3.068 -2.591 6.086 1.00 0.00 H HETATM 250 HA1 UNL 1 -1.105 -2.278 8.394 1.00 0.00 H HETATM 251 HA2 UNL 1 -3.923 -1.913 8.481 1.00 0.00 H HETATM 252 HA3 UNL 1 -1.355 -0.732 6.199 1.00 0.00 H HETATM 253 HA4 UNL 1 -3.069 1.113 6.776 1.00 0.00 H HETATM 254 HA5 UNL 1 -3.604 0.074 8.096 1.00 0.00 H HETATM 255 HA6 UNL 1 -4.601 0.093 5.748 1.00 0.00 H HETATM 256 HA7 UNL 1 1.183 2.621 5.131 1.00 0.00 H HETATM 257 HA8 UNL 1 0.739 -0.545 5.968 1.00 0.00 H HETATM 258 HA9 UNL 1 0.863 -1.533 7.411 1.00 0.00 H HETATM 259 HB0 UNL 1 2.801 0.405 6.267 1.00 0.00 H HETATM 260 HB1 UNL 1 2.583 -1.947 6.087 1.00 0.00 H HETATM 261 HB2 UNL 1 3.676 -0.503 8.865 1.00 0.00 H HETATM 262 HB3 UNL 1 3.263 2.338 7.876 1.00 0.00 H HETATM 263 HB4 UNL 1 5.648 3.094 7.090 1.00 0.00 H HETATM 264 HB5 UNL 1 5.592 3.471 8.830 1.00 0.00 H HETATM 265 HB6 UNL 1 6.981 2.506 8.106 1.00 0.00 H HETATM 266 HB7 UNL 1 2.304 1.354 10.062 1.00 0.00 H HETATM 267 HB8 UNL 1 0.552 -1.076 9.677 1.00 0.00 H HETATM 268 HB9 UNL 1 1.166 0.507 11.937 1.00 0.00 H HETATM 269 HC0 UNL 1 2.934 -1.967 10.112 1.00 0.00 H HETATM 270 HC1 UNL 1 2.176 -3.204 11.721 1.00 0.00 H HETATM 271 HC2 UNL 1 3.930 -0.008 11.370 1.00 0.00 H HETATM 272 HC3 UNL 1 2.772 -0.452 12.749 1.00 0.00 H HETATM 273 HC4 UNL 1 4.931 -1.857 11.670 1.00 0.00 H HETATM 274 HC5 UNL 1 2.899 -3.213 -3.051 1.00 0.00 H HETATM 275 HC6 UNL 1 1.730 -4.566 -4.130 1.00 0.00 H HETATM 276 HC7 UNL 1 4.373 -1.837 -8.233 1.00 0.00 H HETATM 277 HC8 UNL 1 5.095 -0.734 -6.634 1.00 0.00 H HETATM 278 HC9 UNL 1 2.383 0.373 -8.339 1.00 0.00 H HETATM 279 HD0 UNL 1 4.405 0.104 -9.642 1.00 0.00 H HETATM 280 HD1 UNL 1 -2.328 -1.319 -8.595 1.00 0.00 H HETATM 281 HD2 UNL 1 -4.265 -1.938 -6.927 1.00 0.00 H HETATM 282 HD3 UNL 1 -5.374 -1.465 -8.240 1.00 0.00 H HETATM 283 HD4 UNL 1 -6.302 -1.322 -5.987 1.00 0.00 H HETATM 284 HD5 UNL 1 -6.404 0.231 -6.875 1.00 0.00 H HETATM 285 HD6 UNL 1 -4.505 1.102 -5.628 1.00 0.00 H HETATM 286 HD7 UNL 1 -5.790 0.521 -4.585 1.00 0.00 H HETATM 287 HD8 UNL 1 -3.405 -1.343 -5.262 1.00 0.00 H HETATM 288 HD9 UNL 1 -4.591 -1.356 -3.899 1.00 0.00 H HETATM 289 HE0 UNL 1 -2.541 0.789 -4.452 1.00 0.00 H HETATM 290 HE1 UNL 1 -2.340 -0.521 -3.285 1.00 0.00 H HETATM 291 HE2 UNL 1 -4.533 0.418 -2.124 1.00 0.00 H HETATM 292 HE3 UNL 1 -4.351 1.794 -3.268 1.00 0.00 H HETATM 293 HE4 UNL 1 -2.338 0.875 -1.254 1.00 0.00 H HETATM 294 HE5 UNL 1 -2.097 2.243 -2.501 1.00 0.00 H HETATM 295 HE6 UNL 1 -4.119 2.045 -0.170 1.00 0.00 H HETATM 296 HE7 UNL 1 -4.153 3.284 -1.425 1.00 0.00 H HETATM 297 HE8 UNL 1 -3.314 4.152 0.594 1.00 0.00 H HETATM 298 HE9 UNL 1 -2.161 4.342 -0.752 1.00 0.00 H HETATM 299 HF0 UNL 1 -1.198 3.818 1.592 1.00 0.00 H HETATM 300 HF1 UNL 1 -1.991 2.253 1.495 1.00 0.00 H HETATM 301 HF2 UNL 1 0.117 3.373 -0.460 1.00 0.00 H HETATM 302 HF3 UNL 1 -0.572 1.774 -0.645 1.00 0.00 H HETATM 303 HF4 UNL 1 1.160 2.745 1.701 1.00 0.00 H HETATM 304 HF5 UNL 1 1.528 1.493 0.394 1.00 0.00 H HETATM 305 HF6 UNL 1 -0.596 1.377 2.559 1.00 0.00 H HETATM 306 HF7 UNL 1 -0.407 0.193 1.228 1.00 0.00 H HETATM 307 HF8 UNL 1 0.543 -0.616 3.361 1.00 0.00 H HETATM 308 HF9 UNL 1 1.459 0.900 3.547 1.00 0.00 H HETATM 309 HG0 UNL 1 1.801 -1.189 1.329 1.00 0.00 H HETATM 310 HG1 UNL 1 2.829 0.302 1.608 1.00 0.00 H HETATM 311 HG2 UNL 1 3.687 -0.539 3.614 1.00 0.00 H HETATM 312 HG3 UNL 1 2.685 -2.081 3.533 1.00 0.00 H HETATM 313 HG4 UNL 1 3.614 -2.624 1.397 1.00 0.00 H HETATM 314 HG5 UNL 1 4.664 -1.213 1.350 1.00 0.00 H HETATM 315 HG6 UNL 1 5.802 -2.057 3.511 1.00 0.00 H HETATM 316 HG7 UNL 1 4.730 -3.483 3.436 1.00 0.00 H HETATM 317 HG8 UNL 1 5.896 -3.055 0.796 1.00 0.00 H HETATM 318 HG9 UNL 1 6.140 -4.454 1.880 1.00 0.00 H HETATM 319 HH0 UNL 1 7.203 -2.999 2.031 1.00 0.00 H CONECT 1 2 150 151 152 CONECT 2 3 153 154 CONECT 3 4 155 156 CONECT 4 5 157 158 CONECT 5 6 159 160 CONECT 6 7 161 162 CONECT 7 8 163 164 CONECT 8 9 165 166 CONECT 9 10 167 168 CONECT 10 11 169 170 CONECT 11 12 171 172 CONECT 12 13 173 174 CONECT 13 14 175 176 CONECT 14 15 15 177 CONECT 15 16 178 CONECT 16 17 18 179 CONECT 17 180 CONECT 18 19 128 181 CONECT 19 20 182 183 CONECT 20 21 CONECT 21 22 126 184 CONECT 22 23 CONECT 23 24 26 185 CONECT 24 25 186 187 CONECT 25 188 CONECT 26 27 124 189 CONECT 27 28 CONECT 28 29 122 190 CONECT 29 30 CONECT 30 31 33 191 CONECT 31 32 192 193 CONECT 32 194 CONECT 33 34 60 195 CONECT 34 35 CONECT 35 36 55 196 CONECT 36 37 CONECT 37 38 40 197 CONECT 38 39 198 199 CONECT 39 200 CONECT 40 41 42 201 CONECT 41 202 CONECT 42 43 55 203 CONECT 43 44 CONECT 44 45 53 204 CONECT 45 46 CONECT 46 47 49 205 CONECT 47 48 206 207 CONECT 48 208 CONECT 49 50 51 209 CONECT 50 210 CONECT 51 52 53 211 CONECT 52 212 CONECT 53 54 213 CONECT 54 214 CONECT 55 56 215 CONECT 56 57 216 217 CONECT 57 58 59 59 CONECT 58 218 219 220 CONECT 60 61 122 221 CONECT 61 62 CONECT 62 63 66 121 CONECT 63 64 64 65 CONECT 65 222 CONECT 66 67 223 224 CONECT 67 68 69 225 CONECT 68 226 CONECT 69 70 74 227 CONECT 70 71 228 CONECT 71 72 73 73 CONECT 72 229 230 231 CONECT 74 75 121 232 CONECT 75 76 77 233 CONECT 76 234 CONECT 77 78 80 235 CONECT 78 79 236 237 CONECT 79 238 CONECT 80 81 CONECT 81 82 85 120 CONECT 82 83 83 84 CONECT 84 239 CONECT 85 86 240 241 CONECT 86 87 88 242 CONECT 87 243 CONECT 88 89 93 244 CONECT 89 90 245 CONECT 90 91 92 92 CONECT 91 246 247 248 CONECT 93 94 120 249 CONECT 94 95 96 250 CONECT 95 251 CONECT 96 97 99 252 CONECT 97 98 253 254 CONECT 98 255 CONECT 99 100 CONECT 100 101 104 119 CONECT 101 102 102 103 CONECT 103 256 CONECT 104 105 257 258 CONECT 105 106 107 259 CONECT 106 260 CONECT 107 108 112 261 CONECT 108 109 262 CONECT 109 110 111 111 CONECT 110 263 264 265 CONECT 112 113 119 266 CONECT 113 114 115 267 CONECT 114 268 CONECT 115 116 117 269 CONECT 116 270 CONECT 117 118 271 272 CONECT 118 273 CONECT 122 123 274 CONECT 123 275 CONECT 124 125 126 276 CONECT 125 277 CONECT 126 127 278 CONECT 127 279 CONECT 128 129 280 CONECT 129 130 130 131 CONECT 131 132 281 282 CONECT 132 133 283 284 CONECT 133 134 285 286 CONECT 134 135 287 288 CONECT 135 136 289 290 CONECT 136 137 291 292 CONECT 137 138 293 294 CONECT 138 139 295 296 CONECT 139 140 297 298 CONECT 140 141 299 300 CONECT 141 142 301 302 CONECT 142 143 303 304 CONECT 143 144 305 306 CONECT 144 145 307 308 CONECT 145 146 309 310 CONECT 146 147 311 312 CONECT 147 148 313 314 CONECT 148 149 315 316 CONECT 149 317 318 319 END SMILES for HMDB0012013 (Ganglioside GT1c (d18:1/20:0))CCCCCCCCCCCCCCCCCCCC(=O)N[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@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](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)[C@H](O)\C=C\CCCCCCCCCCCCC INCHI for HMDB0012013 (Ganglioside GT1c (d18:1/20:0))InChI=1S/C98H170N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-68(119)102-56(57(114)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)50-136-90-80(128)78(126)83(66(48-108)139-90)142-92-81(129)88(84(67(49-109)140-92)143-89-55(39-51(3)110)82(74(122)63(45-105)137-89)141-91-79(127)77(125)73(121)62(44-104)138-91)149-98(95(134)135)42-60(117)71(101-54(6)113)87(148-98)76(124)65(47-107)145-97(94(132)133)41-59(116)70(100-53(5)112)86(147-97)75(123)64(46-106)144-96(93(130)131)40-58(115)69(99-52(4)111)85(146-96)72(120)61(118)43-103/h35,37,55-67,69-92,103-109,114-118,120-129H,7-34,36,38-50H2,1-6H3,(H,99,111)(H,100,112)(H,101,113)(H,102,119)(H,130,131)(H,132,133)(H,134,135)/b37-35+/t55-,56+,57-,58+,59+,60+,61-,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-,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 HMDB0012013 (Ganglioside GT1c (d18:1/20:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C98H170N4O47 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2156.397 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2155.103538694 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-icosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-icosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCCCCCC(=O)N[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@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](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)[C@H](O)\C=C\CCCCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C98H170N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-68(119)102-56(57(114)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)50-136-90-80(128)78(126)83(66(48-108)139-90)142-92-81(129)88(84(67(49-109)140-92)143-89-55(39-51(3)110)82(74(122)63(45-105)137-89)141-91-79(127)77(125)73(121)62(44-104)138-91)149-98(95(134)135)42-60(117)71(101-54(6)113)87(148-98)76(124)65(47-107)145-97(94(132)133)41-59(116)70(100-53(5)112)86(147-97)75(123)64(46-106)144-96(93(130)131)40-58(115)69(99-52(4)111)85(146-96)72(120)61(118)43-103/h35,37,55-67,69-92,103-109,114-118,120-129H,7-34,36,38-50H2,1-6H3,(H,99,111)(H,100,112)(H,101,113)(H,102,119)(H,130,131)(H,132,133)(H,134,135)/b37-35+/t55-,56+,57-,58+,59+,60+,61-,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-,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 | PRZJLXKQFIDOEE-BCBCNLEUSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as gangliosides. These are lipid molecules composed of a glycosphingolipid (ceramide and saccharide) with one or more sialic acids linked on the sugar chain. They are usually oligoglycosylceramides derived from lactosylceramide and containing a sialic acid residue such as N-acetylneuraminic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Gangliosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB028682 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 53481289 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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.