Showing metabocard for Ganglioside GQ1c (d18:0/22:1(13Z)) (HMDB0011940)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:19:36 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:06 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0011940 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GQ1c (d18:0/22:1(13Z)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GQ1c (d18:0/22:1(13Z)) 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 GQ1c (d18:0/22:1(13Z)) is a GQ1c 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 HMDB0011940 (Ganglioside GQ1c (d18:0/22:1(13Z)))
Mrv0541 02241202392D
171178 0 0 1 0 999 V2000
6.6161 -19.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9017 -19.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1872 -19.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9017 -18.6443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6161 -18.2318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3306 -18.6443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0451 -18.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0451 -17.4068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3306 -16.9943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6161 -17.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9017 -16.9943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9017 -16.1693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1630 -15.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4244 -16.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7000 -15.5242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1872 -17.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2439 -16.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -16.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5431 -16.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8950 -17.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3306 -19.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4962 -15.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4943 -15.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2078 -16.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7789 -16.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0653 -15.9609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0672 -15.1359 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3537 -14.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6383 -15.1326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6364 -15.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3499 -16.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3480 -17.1967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6326 -17.6076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6306 -18.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3683 -18.8886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0615 -17.6108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9491 -14.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4024 -15.3199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7470 -13.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7377 -14.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7826 -14.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2852 -11.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5837 -12.0762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0669 -12.7192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3654 -13.4883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1808 -13.6143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6975 -12.9713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3990 -12.2022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5129 -13.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4793 -14.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2054 -12.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8416 -10.6840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5632 -11.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8517 -12.5978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3266 -13.2340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6150 -14.0069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4285 -14.1436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9537 -13.5073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6653 -12.7344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7673 -13.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7170 -14.9165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0897 -14.6432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7497 -11.6881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6403 -14.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 -13.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9302 -13.4206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3591 -13.4255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0722 -13.8406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0692 -14.6656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7822 -15.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4981 -14.6706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5010 -13.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7880 -13.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7910 -12.6056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5068 -12.1956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5099 -11.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7727 -10.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0850 -12.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0779 -12.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3807 -14.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6664 -14.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8113 -15.0811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4739 -15.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6943 -9.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1657 -10.3846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3529 -10.2434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8242 -10.8768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1084 -11.6513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9213 -11.7925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4499 -11.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5797 -12.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0114 -10.7357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0686 -9.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4102 -8.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8639 -13.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5241 -13.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6767 -13.2003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5726 -7.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0278 -8.5530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2188 -8.3910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6741 -9.0106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9383 -9.7921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7472 -9.9541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2920 -9.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3935 -10.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8652 -8.8486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9547 -7.6094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3084 -7.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2391 -8.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3835 -7.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 -6.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1592 -7.1107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7904 -7.6418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6460 -8.4540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2772 -8.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0529 -8.7042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1973 -7.8919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5661 -7.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7105 -6.5485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4862 -6.2674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6354 -5.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9828 -4.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1387 -6.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0792 -6.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 -9.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1462 -9.6242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8028 -10.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8704 -8.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4867 -14.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1963 -13.6271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.9156 -14.0310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.6251 -13.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3445 -14.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0540 -13.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7733 -13.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4829 -13.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2022 -13.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9117 -13.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6311 -13.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3406 -13.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0600 -13.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7695 -13.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4889 -13.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1983 -13.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9176 -13.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9254 -14.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1864 -12.8020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.6273 -13.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9045 -12.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1903 -12.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4756 -12.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7614 -12.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0466 -12.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3324 -12.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6177 -12.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9035 -12.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1887 -12.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4743 -12.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7601 -12.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0453 -12.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3311 -12.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6163 -12.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9022 -12.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1874 -12.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4733 -12.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7585 -12.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0443 -12.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3295 -12.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6153 -12.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9006 -12.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8999 -11.5640 0.0000 O 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
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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
109110 1 0 0 0 0
110111 2 0 0 0 0
110112 1 0 0 0 0
113112 1 1 0 0 0
113114 1 0 0 0 0
113118 1 0 0 0 0
114115 1 0 0 0 0
114128 1 6 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
116125 1 1 0 0 0
116106 1 6 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
119124 1 6 0 0 0
120121 1 0 0 0 0
120123 1 1 0 0 0
121122 1 0 0 0 0
125126 2 0 0 0 0
125127 1 0 0 0 0
129 60 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
141140 1 0 0 0 0
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143142 1 0 0 0 0
144143 1 0 0 0 0
145144 1 0 0 0 0
131146 1 1 0 0 0
130147 1 6 0 0 0
148145 1 0 0 0 0
149150 1 0 0 0 0
150151 1 0 0 0 0
151152 1 0 0 0 0
152153 1 0 0 0 0
153154 1 0 0 0 0
154155 1 0 0 0 0
155156 1 0 0 0 0
156157 1 0 0 0 0
157158 2 0 0 0 0
158159 1 0 0 0 0
159160 1 0 0 0 0
160161 1 0 0 0 0
161162 1 0 0 0 0
162163 1 0 0 0 0
163164 1 0 0 0 0
164165 1 0 0 0 0
165166 1 0 0 0 0
166167 1 0 0 0 0
167168 1 0 0 0 0
168169 1 0 0 0 0
169170 1 0 0 0 0
170147 1 0 0 0 0
170171 2 0 0 0 0
M END
3D MOL for HMDB0011940 (Ganglioside GQ1c (d18:0/22:1(13Z)))HMDB0011940
RDKit 3D
Ganglioside GQ1c (d18:0/22:1(13Z))
362369 0 0 0 0 0 0 0 0999 V2000
-2.1942 4.2103 8.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2639 4.3012 7.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5579 5.7416 7.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5115 6.0032 6.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8812 5.4006 5.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4968 5.9729 4.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0652 7.4851 3.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5507 7.4574 3.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8560 8.7152 4.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7780 9.2233 3.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1330 8.4965 2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2214 9.4042 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7441 8.7893 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2555 8.1519 -1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5006 7.7072 -2.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4661 7.1483 -3.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2731 6.5428 -4.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0011940 (Ganglioside GQ1c (d18:0/22:1(13Z)))
Mrv0541 02241202392D
171178 0 0 1 0 999 V2000
6.6161 -19.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9017 -19.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1872 -19.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.6161 -18.2318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3306 -18.6443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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30.7614 -12.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0466 -12.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3324 -12.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6177 -12.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9035 -12.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1887 -12.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4743 -12.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7601 -12.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0453 -12.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3311 -12.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6163 -12.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9022 -12.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1874 -12.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4733 -12.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7585 -12.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0443 -12.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3295 -12.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6153 -12.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9006 -12.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8999 -11.5640 0.0000 O 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
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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
109110 1 0 0 0 0
110111 2 0 0 0 0
110112 1 0 0 0 0
113112 1 1 0 0 0
113114 1 0 0 0 0
113118 1 0 0 0 0
114115 1 0 0 0 0
114128 1 6 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
116125 1 1 0 0 0
116106 1 6 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
119124 1 6 0 0 0
120121 1 0 0 0 0
120123 1 1 0 0 0
121122 1 0 0 0 0
125126 2 0 0 0 0
125127 1 0 0 0 0
129 60 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
141140 1 0 0 0 0
142141 1 0 0 0 0
143142 1 0 0 0 0
144143 1 0 0 0 0
145144 1 0 0 0 0
131146 1 1 0 0 0
130147 1 6 0 0 0
148145 1 0 0 0 0
149150 1 0 0 0 0
150151 1 0 0 0 0
151152 1 0 0 0 0
152153 1 0 0 0 0
153154 1 0 0 0 0
154155 1 0 0 0 0
155156 1 0 0 0 0
156157 1 0 0 0 0
157158 2 0 0 0 0
158159 1 0 0 0 0
159160 1 0 0 0 0
160161 1 0 0 0 0
161162 1 0 0 0 0
162163 1 0 0 0 0
163164 1 0 0 0 0
164165 1 0 0 0 0
165166 1 0 0 0 0
166167 1 0 0 0 0
167168 1 0 0 0 0
168169 1 0 0 0 0
169170 1 0 0 0 0
170147 1 0 0 0 0
170171 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0011940
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCC[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](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C111H191N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-76(137)116-62(63(130)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)55-156-101-88(145)87(144)92(74(53-123)159-101)162-103-90(147)99(93(75(54-124)160-103)163-100-61(42-56(3)125)91(83(140)70(49-119)157-100)161-102-89(146)98(84(141)71(50-120)158-102)170-110(106(152)153)45-66(133)78(113-58(5)127)95(167-110)82(139)69(136)48-118)171-111(107(154)155)46-67(134)80(115-60(7)129)97(169-111)86(143)73(52-122)165-109(105(150)151)44-65(132)79(114-59(6)128)96(168-109)85(142)72(51-121)164-108(104(148)149)43-64(131)77(112-57(4)126)94(166-108)81(138)68(135)47-117/h22-23,61-75,77-103,117-124,130-136,138-147H,8-21,24-55H2,1-7H3,(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,137)(H,148,149)(H,150,151)(H,152,153)(H,154,155)/b23-22-/t61-,62+,63-,64+,65+,66+,67+,68-,69-,70-,71-,72-,73-,74-,75-,77-,78-,79-,80-,81-,82-,83+,84+,85-,86-,87-,88-,89-,90-,91-,92-,93+,94?,95?,96?,97?,98+,99-,100+,101-,102+,103+,108-,109-,110+,111+/m1/s1
> <INCHI_KEY>
BTZCBAWSUUCIIZ-OUXHULHTSA-N
> <FORMULA>
C111H191N5O55
> <MOLECULAR_WEIGHT>
2475.7047
> <EXACT_MASS>
2474.230255347
> <JCHEM_ACCEPTOR_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
261.01812563553324
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
34
> <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-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]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-[(13Z)-docos-13-enamido]-3-hydroxyoctadecyl]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>
0.56
> <JCHEM_LOGP>
-2.586676341666669
> <ALOGPS_LOGS>
-3.31
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
2.6118510499809493
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1619347183861306
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476120508047368
> <JCHEM_POLAR_SURFACE_AREA>
965.2000000000007
> <JCHEM_REFRACTIVITY>
577.2040999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
78
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.22e+00 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-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]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-[(13Z)-docos-13-enamido]-3-hydroxyoctadecyl]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 HMDB0011940 (Ganglioside GQ1c (d18:0/22:1(13Z)))HMDB0011940
RDKit 3D
Ganglioside GQ1c (d18:0/22:1(13Z))
362369 0 0 0 0 0 0 0 0999 V2000
-2.1942 4.2103 8.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2639 4.3012 7.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5579 5.7416 7.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5115 6.0032 6.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8812 5.4006 5.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4968 5.9729 4.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0652 7.4851 3.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5507 7.4574 3.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8560 8.7152 4.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7780 9.2233 3.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1330 8.4965 2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2214 9.4042 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7441 8.7893 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2555 8.1519 -1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5006 7.7072 -2.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4661 7.1483 -3.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2731 6.5428 -4.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7347 5.8757 -5.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0983 5.1492 -6.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1149 4.4744 -7.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0090 3.3789 -7.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0871 2.3118 -6.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5114 2.5711 -5.8441 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8123 1.0790 -7.1044 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0121 0.4966 -5.7621 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2225 1.4737 -5.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8800 1.4808 -4.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9501 2.4827 -4.4500 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1871 3.6781 -4.3156 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6062 4.4053 -3.2266 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6654 5.4955 -2.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1566 6.3820 -1.9200 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8816 3.4211 -2.1133 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3746 3.7893 -0.9821 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0161 2.8715 -0.0649 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8749 3.2631 1.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5758 3.5434 1.6269 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8954 4.5863 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7290 5.7182 0.7394 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7372 2.2295 1.6479 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5167 2.4241 0.9988 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5732 2.2892 1.8362 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0754 3.5529 2.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1801 3.8999 1.4529 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9429 3.9329 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0849 4.9942 -0.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3469 3.0101 1.8288 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4751 3.4988 1.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9801 1.6833 1.1200 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3698 1.7768 -0.1346 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8939 0.8339 -0.8872 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1190 0.3906 -0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5349 -0.7845 -0.5741 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8179 -1.1764 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5925 -1.5185 1.4903 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5479 -1.0348 -1.9917 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9071 -1.3253 -2.3362 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1782 0.1758 -2.8793 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2829 0.4652 -3.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3567 0.5825 -4.9260 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6909 -0.6678 -5.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3015 -1.6426 -5.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5637 -0.5364 -6.9957 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8058 0.4470 -5.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4294 1.7608 -5.6762 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8020 1.6798 -5.3064 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7420 2.8201 -4.8832 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3669 4.1280 -5.2055 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6343 5.0371 -4.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1722 6.3614 -4.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2712 4.5802 -2.9537 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2444 2.8470 -5.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1726 3.8181 -6.4242 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5269 5.1088 -5.9471 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8600 3.7739 -7.0997 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6660 2.5073 -7.6633 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5445 4.9078 -8.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3213 4.7746 -9.2103 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7412 1.6396 -5.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6164 1.2886 -2.0966 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7803 2.0702 -2.9377 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6043 1.2807 1.5349 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7052 0.2890 2.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7972 -0.6394 2.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7070 -0.6578 3.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2127 -1.3862 1.9108 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6540 1.2581 0.9717 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4060 -0.0371 0.9300 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2997 -0.9135 1.5620 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7398 -2.2683 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2883 -3.3432 1.5958 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4246 -2.4300 0.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7334 -0.8537 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6955 -0.7022 2.2433 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9594 0.5546 2.6846 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3514 -1.5964 3.4669 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9615 -2.8547 3.0808 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3722 -2.8419 3.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0936 -4.1109 2.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1600 -1.9819 3.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8862 -1.6051 3.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 -0.9535 5.1544 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5624 -0.2211 5.1538 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4081 -2.1182 6.1084 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7377 -2.7878 6.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5816 -1.8352 6.8678 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5253 -3.0061 5.6764 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2511 -3.1026 6.2998 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4253 -3.3310 7.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2933 -4.2641 8.0887 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8444 -2.7096 8.8343 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4425 -1.8573 6.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9640 -2.2095 6.6142 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8129 -1.0796 6.5632 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5346 -3.3114 5.8276 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7967 -3.6998 6.3215 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9711 -4.0575 6.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3108 -5.1919 5.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9396 -4.2987 7.2527 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5897 -4.3363 5.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4200 -4.3338 3.7527 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8322 -5.1316 3.6673 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3001 -5.2464 2.9531 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1081 -6.7085 3.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8420 -6.9979 4.5689 O 0 0 0 0 0 0 0 0 0 0 0 0
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38225 1 0
38226 1 0
39227 1 0
40228 1 1
42229 1 1
44230 1 1
45231 1 0
45232 1 0
46233 1 0
47234 1 1
48235 1 0
49236 1 1
51237 1 6
53238 1 1
54239 1 0
54240 1 0
55241 1 0
56242 1 1
57243 1 0
58244 1 6
63245 1 0
64246 1 0
64247 1 0
65248 1 6
66249 1 0
67250 1 1
68251 1 0
70252 1 0
70253 1 0
70254 1 0
72255 1 0
73256 1 6
74257 1 0
75258 1 1
76259 1 0
77260 1 0
77261 1 0
78262 1 0
80263 1 1
81264 1 0
82265 1 6
83266 1 0
83267 1 0
85268 1 0
85269 1 0
85270 1 0
87271 1 1
92272 1 0
93273 1 0
93274 1 0
94275 1 6
95276 1 0
96277 1 1
97278 1 0
99279 1 0
99280 1 0
99281 1 0
101282 1 0
102283 1 1
103284 1 0
104285 1 1
105286 1 0
105287 1 0
106288 1 0
111289 1 0
112290 1 0
112291 1 0
113292 1 1
114293 1 0
115294 1 6
116295 1 0
118296 1 0
118297 1 0
118298 1 0
120299 1 0
121300 1 6
122301 1 0
123302 1 6
124303 1 0
124304 1 0
125305 1 0
130306 1 0
131307 1 0
131308 1 0
132309 1 6
133310 1 0
134311 1 6
135312 1 0
137313 1 0
137314 1 0
137315 1 0
139316 1 0
140317 1 6
141318 1 0
142319 1 6
143320 1 0
144321 1 0
144322 1 0
145323 1 0
149324 1 6
150325 1 0
151326 1 6
152327 1 0
153328 1 1
154329 1 0
155330 1 6
156331 1 0
157332 1 0
157333 1 0
158334 1 0
158335 1 0
159336 1 0
159337 1 0
160338 1 0
160339 1 0
161340 1 0
161341 1 0
162342 1 0
162343 1 0
163344 1 0
163345 1 0
164346 1 0
164347 1 0
165348 1 0
165349 1 0
166350 1 0
166351 1 0
167352 1 0
167353 1 0
168354 1 0
168355 1 0
169356 1 0
169357 1 0
170358 1 0
170359 1 0
171360 1 0
171361 1 0
171362 1 0
M END
PDB for HMDB0011940 (Ganglioside GQ1c (d18:0/22:1(13Z)))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 12.350 -37.113 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 11.017 -36.343 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 9.683 -37.113 0.000 0.00 0.00 O+0 HETATM 4 N UNK 0 11.017 -34.803 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 12.350 -34.033 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 13.684 -34.803 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 15.018 -34.033 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 15.018 -32.493 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 13.684 -31.723 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 12.350 -32.493 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 11.017 -31.723 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 11.017 -30.183 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 9.638 -29.387 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 8.259 -30.183 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 12.507 -28.979 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 9.683 -32.493 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 15.389 -31.138 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 16.734 -30.473 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 14.080 -30.115 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 16.604 -32.068 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 13.684 -36.343 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 23.326 -28.260 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 23.323 -29.800 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 24.655 -30.573 0.000 0.00 0.00 O+0 HETATM 25 N UNK 0 21.987 -30.567 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 20.655 -29.794 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 20.659 -28.254 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 19.327 -27.481 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 17.991 -28.248 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 17.988 -29.788 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 19.320 -30.561 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 19.316 -32.101 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 17.981 -32.868 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 17.977 -34.460 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 19.354 -35.259 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 20.648 -32.873 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 16.705 -27.729 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 15.684 -28.597 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 16.328 -25.988 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 18.177 -26.481 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 21.994 -27.487 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 19.199 -21.107 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 19.756 -22.542 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 18.792 -23.743 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 19.349 -25.178 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 20.871 -25.413 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 21.835 -24.213 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 21.278 -22.777 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 23.357 -24.448 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 21.428 -26.849 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 17.183 -23.458 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 20.238 -19.943 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 25.318 -22.073 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 25.857 -23.516 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 24.876 -24.703 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 25.415 -26.146 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 26.933 -26.401 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 27.914 -25.214 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 27.375 -23.771 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 29.432 -25.469 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 27.472 -27.844 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 24.434 -27.334 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 23.799 -21.818 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 6.795 -27.366 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 6.801 -25.826 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 5.470 -25.052 0.000 0.00 0.00 O+0 HETATM 67 N UNK 0 8.137 -25.061 0.000 0.00 0.00 N+0 HETATM 68 C UNK 0 9.468 -25.836 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 9.463 -27.376 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 10.793 -28.150 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 12.130 -27.385 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 12.135 -25.845 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 10.804 -25.070 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 10.810 -23.530 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 12.146 -22.765 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 12.152 -21.173 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 10.776 -20.372 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 13.225 -23.399 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 9.479 -22.756 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 13.777 -27.126 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 14.311 -26.168 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 14.581 -28.151 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 8.351 -28.315 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 18.096 -18.202 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 17.109 -19.385 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 15.592 -19.121 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 14.605 -20.303 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 15.136 -21.749 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 16.653 -22.013 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 17.640 -20.830 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 14.149 -22.931 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 13.088 -20.040 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 15.061 -17.675 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 17.566 -16.757 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 14.679 -24.377 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 14.045 -25.151 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 16.197 -24.641 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 14.136 -14.809 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 13.119 -15.966 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 11.608 -15.663 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 10.592 -16.820 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 11.085 -18.279 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 12.595 -18.581 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 13.612 -17.425 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 10.068 -19.435 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 9.082 -16.517 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 11.115 -14.204 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 13.642 -13.350 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 2.313 -15.314 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 2.583 -13.798 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 1.404 -12.806 0.000 0.00 0.00 O+0 HETATM 112 N UNK 0 4.031 -13.273 0.000 0.00 0.00 N+0 HETATM 113 C UNK 0 5.209 -14.265 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 4.939 -15.781 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 6.117 -16.773 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 7.565 -16.248 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 7.835 -14.732 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 6.657 -13.740 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 6.926 -12.224 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 8.374 -11.699 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 8.653 -10.132 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 7.435 -9.107 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 9.592 -12.724 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 5.748 -11.232 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 8.090 -17.696 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 9.606 -17.965 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 7.099 -18.874 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 3.491 -16.306 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 30.775 -26.223 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 32.100 -25.437 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 33.442 -26.191 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 34.767 -25.406 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 36.110 -26.159 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 37.434 -25.373 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 38.777 -26.128 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 40.101 -25.341 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 41.444 -26.095 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 42.769 -25.310 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 44.111 -26.064 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 45.436 -25.278 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 46.779 -26.032 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 48.103 -25.246 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 49.446 -26.000 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 50.770 -25.214 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 52.113 -25.968 0.000 0.00 0.00 C+0 HETATM 146 O UNK 0 33.461 -27.731 0.000 0.00 0.00 O+0 HETATM 147 N UNK 0 32.081 -23.897 0.000 0.00 0.00 N+0 HETATM 148 C UNK 0 53.438 -25.182 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 61.422 -23.105 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 60.089 -23.876 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 58.754 -23.107 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 57.421 -23.878 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 56.087 -23.109 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 54.754 -23.880 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 53.420 -23.111 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 52.087 -23.882 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 50.752 -23.113 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 49.419 -23.114 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 48.086 -23.885 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 46.751 -23.116 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 45.418 -23.887 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 44.084 -23.118 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 42.751 -23.889 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 41.416 -23.120 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 40.083 -23.891 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 38.749 -23.122 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 37.416 -23.893 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 36.082 -23.124 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 34.749 -23.895 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 33.414 -23.126 0.000 0.00 0.00 C+0 HETATM 171 O UNK 0 33.413 -21.586 0.000 0.00 0.00 O+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 58 129 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 106 101 116 CONECT 107 100 CONECT 108 98 CONECT 109 110 CONECT 110 109 111 112 CONECT 111 110 CONECT 112 110 113 CONECT 113 112 114 118 CONECT 114 113 115 128 CONECT 115 114 116 CONECT 116 115 117 125 106 CONECT 117 116 118 CONECT 118 113 117 119 CONECT 119 118 120 124 CONECT 120 119 121 123 CONECT 121 120 122 CONECT 122 121 CONECT 123 120 CONECT 124 119 CONECT 125 116 126 127 CONECT 126 125 CONECT 127 125 CONECT 128 114 CONECT 129 60 130 CONECT 130 129 131 147 CONECT 131 130 132 146 CONECT 132 131 133 CONECT 133 132 134 CONECT 134 133 135 CONECT 135 134 136 CONECT 136 135 137 CONECT 137 136 138 CONECT 138 137 139 CONECT 139 138 140 CONECT 140 139 141 CONECT 141 140 142 CONECT 142 141 143 CONECT 143 142 144 CONECT 144 143 145 CONECT 145 144 148 CONECT 146 131 CONECT 147 130 170 CONECT 148 145 CONECT 149 150 CONECT 150 149 151 CONECT 151 150 152 CONECT 152 151 153 CONECT 153 152 154 CONECT 154 153 155 CONECT 155 154 156 CONECT 156 155 157 CONECT 157 156 158 CONECT 158 157 159 CONECT 159 158 160 CONECT 160 159 161 CONECT 161 160 162 CONECT 162 161 163 CONECT 163 162 164 CONECT 164 163 165 CONECT 165 164 166 CONECT 166 165 167 CONECT 167 166 168 CONECT 168 167 169 CONECT 169 168 170 CONECT 170 169 147 171 CONECT 171 170 MASTER 0 0 0 0 0 0 0 0 171 0 356 0 END 3D PDB for HMDB0011940 (Ganglioside GQ1c (d18:0/22:1(13Z)))COMPND HMDB0011940 HETATM 1 C1 UNL 1 -2.194 4.210 8.928 1.00 0.00 C HETATM 2 C2 UNL 1 -3.264 4.301 7.845 1.00 0.00 C HETATM 3 C3 UNL 1 -3.558 5.742 7.636 1.00 0.00 C HETATM 4 C4 UNL 1 -4.512 6.003 6.493 1.00 0.00 C HETATM 5 C5 UNL 1 -3.881 5.401 5.264 1.00 0.00 C HETATM 6 C6 UNL 1 -4.497 5.973 4.014 1.00 0.00 C HETATM 7 C7 UNL 1 -4.065 7.485 3.922 1.00 0.00 C HETATM 8 C8 UNL 1 -2.551 7.457 3.889 1.00 0.00 C HETATM 9 C9 UNL 1 -1.856 8.715 4.100 1.00 0.00 C HETATM 10 C10 UNL 1 -0.778 9.223 3.419 1.00 0.00 C HETATM 11 C11 UNL 1 -0.133 8.496 2.285 1.00 0.00 C HETATM 12 C12 UNL 1 0.221 9.404 1.181 1.00 0.00 C HETATM 13 C13 UNL 1 0.744 8.789 -0.044 1.00 0.00 C HETATM 14 C14 UNL 1 -0.255 8.152 -1.003 1.00 0.00 C HETATM 15 C15 UNL 1 0.501 7.707 -2.268 1.00 0.00 C HETATM 16 C16 UNL 1 -0.466 7.148 -3.299 1.00 0.00 C HETATM 17 C17 UNL 1 0.273 6.543 -4.422 1.00 0.00 C HETATM 18 C18 UNL 1 -0.735 5.876 -5.423 1.00 0.00 C HETATM 19 C19 UNL 1 0.098 5.149 -6.383 1.00 0.00 C HETATM 20 C20 UNL 1 -0.115 4.474 -7.617 1.00 0.00 C HETATM 21 C21 UNL 1 -1.009 3.379 -7.993 1.00 0.00 C HETATM 22 C22 UNL 1 -1.087 2.312 -6.941 1.00 0.00 C HETATM 23 O1 UNL 1 -0.511 2.571 -5.844 1.00 0.00 O HETATM 24 N1 UNL 1 -1.812 1.079 -7.104 1.00 0.00 N HETATM 25 C23 UNL 1 -2.012 0.497 -5.762 1.00 0.00 C HETATM 26 C24 UNL 1 -3.222 1.474 -5.419 1.00 0.00 C HETATM 27 O2 UNL 1 -3.880 1.481 -4.286 1.00 0.00 O HETATM 28 C25 UNL 1 -4.950 2.483 -4.450 1.00 0.00 C HETATM 29 O3 UNL 1 -4.187 3.678 -4.316 1.00 0.00 O HETATM 30 C26 UNL 1 -4.606 4.405 -3.227 1.00 0.00 C HETATM 31 C27 UNL 1 -3.665 5.496 -2.886 1.00 0.00 C HETATM 32 O4 UNL 1 -4.157 6.382 -1.920 1.00 0.00 O HETATM 33 C28 UNL 1 -4.882 3.421 -2.113 1.00 0.00 C HETATM 34 O5 UNL 1 -4.375 3.789 -0.982 1.00 0.00 O HETATM 35 C29 UNL 1 -4.016 2.871 -0.065 1.00 0.00 C HETATM 36 O6 UNL 1 -3.875 3.263 1.212 1.00 0.00 O HETATM 37 C30 UNL 1 -2.576 3.543 1.627 1.00 0.00 C HETATM 38 C31 UNL 1 -1.895 4.586 0.824 1.00 0.00 C HETATM 39 O7 UNL 1 -2.729 5.718 0.739 1.00 0.00 O HETATM 40 C32 UNL 1 -1.737 2.230 1.648 1.00 0.00 C HETATM 41 O8 UNL 1 -0.517 2.424 0.999 1.00 0.00 O HETATM 42 C33 UNL 1 0.573 2.289 1.836 1.00 0.00 C HETATM 43 O9 UNL 1 1.075 3.553 2.202 1.00 0.00 O HETATM 44 C34 UNL 1 2.180 3.900 1.453 1.00 0.00 C HETATM 45 C35 UNL 1 1.943 3.933 -0.012 1.00 0.00 C HETATM 46 O10 UNL 1 1.085 4.994 -0.333 1.00 0.00 O HETATM 47 C36 UNL 1 3.347 3.010 1.829 1.00 0.00 C HETATM 48 O11 UNL 1 4.475 3.499 1.195 1.00 0.00 O HETATM 49 C37 UNL 1 2.980 1.683 1.120 1.00 0.00 C HETATM 50 O12 UNL 1 3.370 1.777 -0.135 1.00 0.00 O HETATM 51 C38 UNL 1 3.894 0.834 -0.887 1.00 0.00 C HETATM 52 O13 UNL 1 5.119 0.391 -0.070 1.00 0.00 O HETATM 53 C39 UNL 1 5.535 -0.784 -0.574 1.00 0.00 C HETATM 54 C40 UNL 1 6.818 -1.176 0.144 1.00 0.00 C HETATM 55 O14 UNL 1 6.593 -1.519 1.490 1.00 0.00 O HETATM 56 C41 UNL 1 5.548 -1.035 -1.992 1.00 0.00 C HETATM 57 O15 UNL 1 6.907 -1.325 -2.336 1.00 0.00 O HETATM 58 C42 UNL 1 5.178 0.176 -2.879 1.00 0.00 C HETATM 59 O16 UNL 1 6.283 0.465 -3.594 1.00 0.00 O HETATM 60 C43 UNL 1 6.357 0.582 -4.926 1.00 0.00 C HETATM 61 C44 UNL 1 5.691 -0.668 -5.562 1.00 0.00 C HETATM 62 O17 UNL 1 5.302 -1.643 -5.061 1.00 0.00 O HETATM 63 O18 UNL 1 5.564 -0.536 -6.996 1.00 0.00 O HETATM 64 C45 UNL 1 7.806 0.447 -5.405 1.00 0.00 C HETATM 65 C46 UNL 1 8.429 1.761 -5.676 1.00 0.00 C HETATM 66 O19 UNL 1 9.802 1.680 -5.306 1.00 0.00 O HETATM 67 C47 UNL 1 7.742 2.820 -4.883 1.00 0.00 C HETATM 68 N2 UNL 1 8.367 4.128 -5.205 1.00 0.00 N HETATM 69 C48 UNL 1 8.634 5.037 -4.236 1.00 0.00 C HETATM 70 C49 UNL 1 9.172 6.361 -4.142 1.00 0.00 C HETATM 71 O20 UNL 1 8.271 4.580 -2.954 1.00 0.00 O HETATM 72 C50 UNL 1 6.244 2.847 -5.258 1.00 0.00 C HETATM 73 C51 UNL 1 6.173 3.818 -6.424 1.00 0.00 C HETATM 74 O21 UNL 1 6.527 5.109 -5.947 1.00 0.00 O HETATM 75 C52 UNL 1 4.860 3.774 -7.100 1.00 0.00 C HETATM 76 O22 UNL 1 4.666 2.507 -7.663 1.00 0.00 O HETATM 77 C53 UNL 1 4.545 4.908 -8.027 1.00 0.00 C HETATM 78 O23 UNL 1 5.321 4.775 -9.210 1.00 0.00 O HETATM 79 O24 UNL 1 5.741 1.640 -5.568 1.00 0.00 O HETATM 80 C54 UNL 1 4.616 1.289 -2.097 1.00 0.00 C HETATM 81 O25 UNL 1 3.780 2.070 -2.938 1.00 0.00 O HETATM 82 C55 UNL 1 1.604 1.281 1.535 1.00 0.00 C HETATM 83 C56 UNL 1 1.705 0.289 2.743 1.00 0.00 C HETATM 84 C57 UNL 1 2.797 -0.639 2.637 1.00 0.00 C HETATM 85 C58 UNL 1 3.707 -0.658 3.986 1.00 0.00 C HETATM 86 O26 UNL 1 3.213 -1.386 1.911 1.00 0.00 O HETATM 87 C59 UNL 1 -2.654 1.258 0.972 1.00 0.00 C HETATM 88 O27 UNL 1 -2.406 -0.037 0.930 1.00 0.00 O HETATM 89 C60 UNL 1 -3.300 -0.913 1.562 1.00 0.00 C HETATM 90 C61 UNL 1 -2.740 -2.268 1.348 1.00 0.00 C HETATM 91 O28 UNL 1 -3.288 -3.343 1.596 1.00 0.00 O HETATM 92 O29 UNL 1 -1.425 -2.430 0.767 1.00 0.00 O HETATM 93 C62 UNL 1 -4.733 -0.854 1.117 1.00 0.00 C HETATM 94 C63 UNL 1 -5.695 -0.702 2.243 1.00 0.00 C HETATM 95 O30 UNL 1 -5.959 0.555 2.685 1.00 0.00 O HETATM 96 C64 UNL 1 -5.351 -1.596 3.467 1.00 0.00 C HETATM 97 N3 UNL 1 -5.962 -2.855 3.081 1.00 0.00 N HETATM 98 C65 UNL 1 -7.372 -2.842 3.169 1.00 0.00 C HETATM 99 C66 UNL 1 -8.094 -4.111 2.702 1.00 0.00 C HETATM 100 O31 UNL 1 -8.160 -1.982 3.578 1.00 0.00 O HETATM 101 C67 UNL 1 -3.886 -1.605 3.742 1.00 0.00 C HETATM 102 C68 UNL 1 -3.719 -0.953 5.154 1.00 0.00 C HETATM 103 O32 UNL 1 -2.562 -0.221 5.154 1.00 0.00 O HETATM 104 C69 UNL 1 -3.408 -2.118 6.108 1.00 0.00 C HETATM 105 C70 UNL 1 -4.738 -2.788 6.471 1.00 0.00 C HETATM 106 O33 UNL 1 -5.582 -1.835 6.868 1.00 0.00 O HETATM 107 O34 UNL 1 -2.525 -3.006 5.676 1.00 0.00 O HETATM 108 C71 UNL 1 -1.251 -3.103 6.300 1.00 0.00 C HETATM 109 C72 UNL 1 -1.425 -3.331 7.761 1.00 0.00 C HETATM 110 O35 UNL 1 -2.293 -4.264 8.089 1.00 0.00 O HETATM 111 O36 UNL 1 -0.844 -2.710 8.834 1.00 0.00 O HETATM 112 C73 UNL 1 -0.443 -1.857 6.118 1.00 0.00 C HETATM 113 C74 UNL 1 0.964 -2.210 6.614 1.00 0.00 C HETATM 114 O37 UNL 1 1.813 -1.080 6.563 1.00 0.00 O HETATM 115 C75 UNL 1 1.535 -3.311 5.828 1.00 0.00 C HETATM 116 N4 UNL 1 2.797 -3.700 6.321 1.00 0.00 N HETATM 117 C76 UNL 1 3.971 -4.057 6.787 1.00 0.00 C HETATM 118 C77 UNL 1 4.311 -5.192 5.356 1.00 0.00 C HETATM 119 O38 UNL 1 4.940 -4.299 7.253 1.00 0.00 O HETATM 120 C78 UNL 1 0.590 -4.336 5.293 1.00 0.00 C HETATM 121 C79 UNL 1 0.420 -4.334 3.753 1.00 0.00 C HETATM 122 O39 UNL 1 -0.832 -5.132 3.667 1.00 0.00 O HETATM 123 C80 UNL 1 1.300 -5.246 2.953 1.00 0.00 C HETATM 124 C81 UNL 1 1.108 -6.709 3.486 1.00 0.00 C HETATM 125 O40 UNL 1 1.842 -6.998 4.569 1.00 0.00 O HETATM 126 O41 UNL 1 0.648 -5.419 1.689 1.00 0.00 O HETATM 127 C82 UNL 1 1.494 -5.265 0.575 1.00 0.00 C HETATM 128 C83 UNL 1 2.584 -6.168 0.632 1.00 0.00 C HETATM 129 O42 UNL 1 3.562 -5.610 -0.342 1.00 0.00 O HETATM 130 O43 UNL 1 3.229 -7.221 1.047 1.00 0.00 O HETATM 131 C84 UNL 1 1.914 -3.845 0.279 1.00 0.00 C HETATM 132 C85 UNL 1 1.866 -3.449 -1.120 1.00 0.00 C HETATM 133 O44 UNL 1 1.246 -2.188 -1.269 1.00 0.00 O HETATM 134 C86 UNL 1 1.322 -4.383 -2.174 1.00 0.00 C HETATM 135 N5 UNL 1 2.010 -4.302 -3.424 1.00 0.00 N HETATM 136 C87 UNL 1 1.596 -3.401 -4.469 1.00 0.00 C HETATM 137 C88 UNL 1 2.386 -3.456 -5.738 1.00 0.00 C HETATM 138 O45 UNL 1 0.642 -2.640 -4.366 1.00 0.00 O HETATM 139 C89 UNL 1 1.168 -5.832 -1.656 1.00 0.00 C HETATM 140 C90 UNL 1 0.139 -6.520 -2.550 1.00 0.00 C HETATM 141 O46 UNL 1 -0.379 -7.677 -1.917 1.00 0.00 O HETATM 142 C91 UNL 1 0.623 -6.943 -3.882 1.00 0.00 C HETATM 143 O47 UNL 1 -0.483 -7.382 -4.653 1.00 0.00 O HETATM 144 C92 UNL 1 1.594 -8.102 -3.865 1.00 0.00 C HETATM 145 O48 UNL 1 0.905 -9.235 -3.404 1.00 0.00 O HETATM 146 O49 UNL 1 0.563 -5.633 -0.449 1.00 0.00 O HETATM 147 O50 UNL 1 -0.669 -4.168 5.776 1.00 0.00 O HETATM 148 O51 UNL 1 -3.336 -0.606 2.903 1.00 0.00 O HETATM 149 C93 UNL 1 -2.847 1.925 -0.429 1.00 0.00 C HETATM 150 O52 UNL 1 -3.175 0.956 -1.347 1.00 0.00 O HETATM 151 C94 UNL 1 -6.333 3.022 -2.402 1.00 0.00 C HETATM 152 O53 UNL 1 -6.813 2.108 -1.506 1.00 0.00 O HETATM 153 C95 UNL 1 -6.141 2.205 -3.757 1.00 0.00 C HETATM 154 O54 UNL 1 -7.366 2.324 -4.422 1.00 0.00 O HETATM 155 C96 UNL 1 -2.552 -0.843 -5.607 1.00 0.00 C HETATM 156 O55 UNL 1 -3.903 -0.888 -6.091 1.00 0.00 O HETATM 157 C97 UNL 1 -2.504 -1.202 -4.131 1.00 0.00 C HETATM 158 C98 UNL 1 -3.048 -2.571 -3.817 1.00 0.00 C HETATM 159 C99 UNL 1 -3.014 -2.726 -2.294 1.00 0.00 C HETATM 160 CA0 UNL 1 -3.837 -3.722 -1.703 1.00 0.00 C HETATM 161 CA1 UNL 1 -3.824 -5.162 -1.571 1.00 0.00 C HETATM 162 CA2 UNL 1 -5.177 -5.458 -0.815 1.00 0.00 C HETATM 163 CA3 UNL 1 -5.473 -6.828 -0.528 1.00 0.00 C HETATM 164 CA4 UNL 1 -4.730 -7.480 0.610 1.00 0.00 C HETATM 165 CA5 UNL 1 -5.046 -8.989 0.691 1.00 0.00 C HETATM 166 CA6 UNL 1 -4.584 -9.566 1.994 1.00 0.00 C HETATM 167 CA7 UNL 1 -3.164 -9.480 2.369 1.00 0.00 C HETATM 168 CA8 UNL 1 -2.186 -10.351 1.673 1.00 0.00 C HETATM 169 CA9 UNL 1 -0.795 -9.925 2.185 1.00 0.00 C HETATM 170 CB0 UNL 1 0.304 -10.854 1.797 1.00 0.00 C HETATM 171 CB1 UNL 1 0.395 -11.051 0.312 1.00 0.00 C HETATM 172 H1 UNL 1 -1.504 3.340 8.728 1.00 0.00 H HETATM 173 H2 UNL 1 -2.682 4.054 9.890 1.00 0.00 H HETATM 174 H3 UNL 1 -1.537 5.107 8.872 1.00 0.00 H HETATM 175 H4 UNL 1 -2.852 3.811 6.957 1.00 0.00 H HETATM 176 H5 UNL 1 -4.135 3.751 8.219 1.00 0.00 H HETATM 177 H6 UNL 1 -3.943 6.241 8.572 1.00 0.00 H HETATM 178 H7 UNL 1 -2.628 6.335 7.373 1.00 0.00 H HETATM 179 H8 UNL 1 -4.884 7.004 6.414 1.00 0.00 H HETATM 180 H9 UNL 1 -5.434 5.347 6.748 1.00 0.00 H HETATM 181 H10 UNL 1 -4.177 4.310 5.263 1.00 0.00 H HETATM 182 H11 UNL 1 -2.801 5.458 5.319 1.00 0.00 H HETATM 183 H12 UNL 1 -5.572 6.041 4.151 1.00 0.00 H HETATM 184 H13 UNL 1 -4.240 5.538 3.094 1.00 0.00 H HETATM 185 H14 UNL 1 -4.555 7.823 3.000 1.00 0.00 H HETATM 186 H15 UNL 1 -4.510 7.964 4.786 1.00 0.00 H HETATM 187 H16 UNL 1 -2.046 6.556 4.167 1.00 0.00 H HETATM 188 H17 UNL 1 -2.442 7.354 2.668 1.00 0.00 H HETATM 189 H18 UNL 1 -2.230 9.385 4.911 1.00 0.00 H HETATM 190 H19 UNL 1 -0.423 10.180 3.739 1.00 0.00 H HETATM 191 H20 UNL 1 -0.690 7.617 1.979 1.00 0.00 H HETATM 192 H21 UNL 1 0.857 8.156 2.770 1.00 0.00 H HETATM 193 H22 UNL 1 1.133 10.021 1.572 1.00 0.00 H HETATM 194 H23 UNL 1 -0.518 10.220 0.944 1.00 0.00 H HETATM 195 H24 UNL 1 1.398 7.896 0.354 1.00 0.00 H HETATM 196 H25 UNL 1 1.475 9.398 -0.577 1.00 0.00 H HETATM 197 H26 UNL 1 -1.005 8.892 -1.213 1.00 0.00 H HETATM 198 H27 UNL 1 -0.747 7.263 -0.544 1.00 0.00 H HETATM 199 H28 UNL 1 0.800 8.732 -2.700 1.00 0.00 H HETATM 200 H29 UNL 1 1.396 7.152 -2.097 1.00 0.00 H HETATM 201 H30 UNL 1 -1.062 8.022 -3.739 1.00 0.00 H HETATM 202 H31 UNL 1 -1.167 6.531 -2.733 1.00 0.00 H HETATM 203 H32 UNL 1 0.762 7.313 -5.069 1.00 0.00 H HETATM 204 H33 UNL 1 1.000 5.771 -4.184 1.00 0.00 H HETATM 205 H34 UNL 1 -1.466 6.598 -5.772 1.00 0.00 H HETATM 206 H35 UNL 1 -1.225 5.139 -4.733 1.00 0.00 H HETATM 207 H36 UNL 1 1.026 5.867 -6.548 1.00 0.00 H HETATM 208 H37 UNL 1 0.729 4.388 -5.686 1.00 0.00 H HETATM 209 H38 UNL 1 -0.480 5.382 -8.340 1.00 0.00 H HETATM 210 H39 UNL 1 0.919 4.231 -8.068 1.00 0.00 H HETATM 211 H40 UNL 1 -2.050 3.575 -8.361 1.00 0.00 H HETATM 212 H41 UNL 1 -0.543 2.807 -8.874 1.00 0.00 H HETATM 213 H42 UNL 1 -2.108 0.632 -7.969 1.00 0.00 H HETATM 214 H43 UNL 1 -1.219 0.769 -5.117 1.00 0.00 H HETATM 215 H44 UNL 1 -3.876 1.287 -6.307 1.00 0.00 H HETATM 216 H45 UNL 1 -2.775 2.537 -5.603 1.00 0.00 H HETATM 217 H46 UNL 1 -5.055 2.542 -5.593 1.00 0.00 H HETATM 218 H47 UNL 1 -5.606 4.928 -3.441 1.00 0.00 H HETATM 219 H48 UNL 1 -3.320 6.048 -3.743 1.00 0.00 H HETATM 220 H49 UNL 1 -2.836 4.968 -2.299 1.00 0.00 H HETATM 221 H50 UNL 1 -3.515 7.185 -1.869 1.00 0.00 H HETATM 222 H51 UNL 1 -4.371 2.376 -2.303 1.00 0.00 H HETATM 223 H52 UNL 1 -4.829 2.061 -0.188 1.00 0.00 H HETATM 224 H53 UNL 1 -2.619 3.862 2.678 1.00 0.00 H HETATM 225 H54 UNL 1 -1.014 5.017 1.445 1.00 0.00 H HETATM 226 H55 UNL 1 -1.523 4.380 -0.152 1.00 0.00 H HETATM 227 H56 UNL 1 -3.669 5.514 0.857 1.00 0.00 H HETATM 228 H57 UNL 1 -1.559 1.908 2.683 1.00 0.00 H HETATM 229 H58 UNL 1 0.087 1.980 2.838 1.00 0.00 H HETATM 230 H59 UNL 1 2.441 4.930 1.770 1.00 0.00 H HETATM 231 H60 UNL 1 2.868 4.055 -0.560 1.00 0.00 H HETATM 232 H61 UNL 1 1.451 2.977 -0.377 1.00 0.00 H HETATM 233 H62 UNL 1 1.000 4.984 -1.327 1.00 0.00 H HETATM 234 H63 UNL 1 3.444 2.926 2.893 1.00 0.00 H HETATM 235 H64 UNL 1 5.287 2.981 1.420 1.00 0.00 H HETATM 236 H65 UNL 1 3.604 0.858 1.627 1.00 0.00 H HETATM 237 H66 UNL 1 3.445 -0.134 -0.826 1.00 0.00 H HETATM 238 H67 UNL 1 4.813 -1.594 -0.147 1.00 0.00 H HETATM 239 H68 UNL 1 7.437 -1.905 -0.310 1.00 0.00 H HETATM 240 H69 UNL 1 7.476 -0.244 0.249 1.00 0.00 H HETATM 241 H70 UNL 1 6.137 -2.426 1.456 1.00 0.00 H HETATM 242 H71 UNL 1 4.967 -1.886 -2.369 1.00 0.00 H HETATM 243 H72 UNL 1 6.962 -2.128 -2.882 1.00 0.00 H HETATM 244 H73 UNL 1 4.342 -0.100 -3.601 1.00 0.00 H HETATM 245 H74 UNL 1 4.727 -0.167 -7.394 1.00 0.00 H HETATM 246 H75 UNL 1 8.389 -0.117 -4.593 1.00 0.00 H HETATM 247 H76 UNL 1 7.835 -0.187 -6.304 1.00 0.00 H HETATM 248 H77 UNL 1 8.433 2.015 -6.769 1.00 0.00 H HETATM 249 H78 UNL 1 10.315 1.569 -6.148 1.00 0.00 H HETATM 250 H79 UNL 1 7.847 2.615 -3.795 1.00 0.00 H HETATM 251 H80 UNL 1 8.598 4.282 -6.221 1.00 0.00 H HETATM 252 H81 UNL 1 10.142 6.538 -4.573 1.00 0.00 H HETATM 253 H82 UNL 1 8.388 7.114 -4.577 1.00 0.00 H HETATM 254 H83 UNL 1 9.177 6.664 -3.024 1.00 0.00 H HETATM 255 H84 UNL 1 5.717 3.352 -4.394 1.00 0.00 H HETATM 256 H85 UNL 1 6.983 3.564 -7.158 1.00 0.00 H HETATM 257 H86 UNL 1 5.695 5.559 -5.624 1.00 0.00 H HETATM 258 H87 UNL 1 4.087 3.763 -6.239 1.00 0.00 H HETATM 259 H88 UNL 1 5.393 2.379 -8.364 1.00 0.00 H HETATM 260 H89 UNL 1 4.831 5.901 -7.558 1.00 0.00 H HETATM 261 H90 UNL 1 3.499 4.928 -8.277 1.00 0.00 H HETATM 262 H91 UNL 1 6.124 4.245 -8.882 1.00 0.00 H HETATM 263 H92 UNL 1 5.519 1.949 -1.818 1.00 0.00 H HETATM 264 H93 UNL 1 3.977 3.027 -2.792 1.00 0.00 H HETATM 265 H94 UNL 1 1.193 0.618 0.725 1.00 0.00 H HETATM 266 H95 UNL 1 0.744 -0.369 2.665 1.00 0.00 H HETATM 267 H96 UNL 1 1.661 0.864 3.644 1.00 0.00 H HETATM 268 H97 UNL 1 4.678 -0.233 3.590 1.00 0.00 H HETATM 269 H98 UNL 1 3.858 -1.675 4.270 1.00 0.00 H HETATM 270 H99 UNL 1 3.284 0.069 4.659 1.00 0.00 H HETATM 271 HA0 UNL 1 -3.629 1.368 1.574 1.00 0.00 H HETATM 272 HA1 UNL 1 -0.820 -1.651 0.940 1.00 0.00 H HETATM 273 HA2 UNL 1 -4.982 -0.178 0.316 1.00 0.00 H HETATM 274 HA3 UNL 1 -4.964 -1.885 0.704 1.00 0.00 H HETATM 275 HA4 UNL 1 -6.692 -1.114 1.884 1.00 0.00 H HETATM 276 HA5 UNL 1 -6.912 0.847 2.535 1.00 0.00 H HETATM 277 HA6 UNL 1 -5.957 -1.148 4.265 1.00 0.00 H HETATM 278 HA7 UNL 1 -5.478 -3.702 2.797 1.00 0.00 H HETATM 279 HA8 UNL 1 -7.400 -4.803 2.218 1.00 0.00 H HETATM 280 HA9 UNL 1 -8.718 -3.707 1.792 1.00 0.00 H HETATM 281 HB0 UNL 1 -8.791 -4.476 3.415 1.00 0.00 H HETATM 282 HB1 UNL 1 -3.436 -2.551 3.667 1.00 0.00 H HETATM 283 HB2 UNL 1 -4.590 -0.396 5.407 1.00 0.00 H HETATM 284 HB3 UNL 1 -2.587 0.482 5.879 1.00 0.00 H HETATM 285 HB4 UNL 1 -3.122 -1.578 7.066 1.00 0.00 H HETATM 286 HB5 UNL 1 -4.596 -3.497 7.319 1.00 0.00 H HETATM 287 HB6 UNL 1 -5.093 -3.425 5.609 1.00 0.00 H HETATM 288 HB7 UNL 1 -6.467 -1.890 6.469 1.00 0.00 H HETATM 289 HB8 UNL 1 -0.968 -1.780 9.143 1.00 0.00 H HETATM 290 HB9 UNL 1 -0.365 -1.482 5.063 1.00 0.00 H HETATM 291 HC0 UNL 1 -0.746 -1.001 6.744 1.00 0.00 H HETATM 292 HC1 UNL 1 0.908 -2.454 7.677 1.00 0.00 H HETATM 293 HC2 UNL 1 1.254 -0.305 6.900 1.00 0.00 H HETATM 294 HC3 UNL 1 1.864 -2.754 4.788 1.00 0.00 H HETATM 295 HC4 UNL 1 2.392 -3.489 7.678 1.00 0.00 H HETATM 296 HC5 UNL 1 3.947 -6.054 5.996 1.00 0.00 H HETATM 297 HC6 UNL 1 3.531 -4.854 4.762 1.00 0.00 H HETATM 298 HC7 UNL 1 5.294 -5.087 5.293 1.00 0.00 H HETATM 299 HC8 UNL 1 0.901 -5.339 5.548 1.00 0.00 H HETATM 300 HC9 UNL 1 0.253 -3.411 3.307 1.00 0.00 H HETATM 301 HD0 UNL 1 -1.337 -4.730 2.882 1.00 0.00 H HETATM 302 HD1 UNL 1 2.300 -4.941 2.884 1.00 0.00 H HETATM 303 HD2 UNL 1 1.221 -7.440 2.674 1.00 0.00 H HETATM 304 HD3 UNL 1 -0.023 -6.804 3.714 1.00 0.00 H HETATM 305 HD4 UNL 1 2.756 -7.316 4.259 1.00 0.00 H HETATM 306 HD5 UNL 1 4.205 -7.485 1.009 1.00 0.00 H HETATM 307 HD6 UNL 1 2.976 -3.777 0.683 1.00 0.00 H HETATM 308 HD7 UNL 1 1.333 -3.163 0.898 1.00 0.00 H HETATM 309 HD8 UNL 1 2.938 -3.247 -1.467 1.00 0.00 H HETATM 310 HD9 UNL 1 0.317 -2.316 -1.679 1.00 0.00 H HETATM 311 HE0 UNL 1 0.267 -4.032 -2.346 1.00 0.00 H HETATM 312 HE1 UNL 1 2.826 -4.887 -3.603 1.00 0.00 H HETATM 313 HE2 UNL 1 2.113 -2.579 -6.363 1.00 0.00 H HETATM 314 HE3 UNL 1 3.435 -3.566 -5.503 1.00 0.00 H HETATM 315 HE4 UNL 1 2.013 -4.403 -6.240 1.00 0.00 H HETATM 316 HE5 UNL 1 2.121 -6.333 -1.707 1.00 0.00 H HETATM 317 HE6 UNL 1 -0.728 -5.828 -2.687 1.00 0.00 H HETATM 318 HE7 UNL 1 -1.092 -8.022 -2.477 1.00 0.00 H HETATM 319 HE8 UNL 1 1.091 -6.166 -4.497 1.00 0.00 H HETATM 320 HE9 UNL 1 -0.725 -6.637 -5.236 1.00 0.00 H HETATM 321 HF0 UNL 1 2.483 -7.916 -3.201 1.00 0.00 H HETATM 322 HF1 UNL 1 1.993 -8.328 -4.862 1.00 0.00 H HETATM 323 HF2 UNL 1 0.437 -9.564 -4.228 1.00 0.00 H HETATM 324 HF3 UNL 1 -1.937 2.383 -0.717 1.00 0.00 H HETATM 325 HF4 UNL 1 -2.291 0.408 -1.423 1.00 0.00 H HETATM 326 HF5 UNL 1 -6.995 3.850 -2.532 1.00 0.00 H HETATM 327 HF6 UNL 1 -7.789 2.027 -1.494 1.00 0.00 H HETATM 328 HF7 UNL 1 -6.154 1.109 -3.417 1.00 0.00 H HETATM 329 HF8 UNL 1 -7.650 3.287 -4.515 1.00 0.00 H HETATM 330 HF9 UNL 1 -2.041 -1.616 -6.177 1.00 0.00 H HETATM 331 HG0 UNL 1 -4.513 -0.441 -5.380 1.00 0.00 H HETATM 332 HG1 UNL 1 -1.551 -0.942 -3.669 1.00 0.00 H HETATM 333 HG2 UNL 1 -3.228 -0.479 -3.609 1.00 0.00 H HETATM 334 HG3 UNL 1 -2.326 -3.328 -4.224 1.00 0.00 H HETATM 335 HG4 UNL 1 -4.061 -2.712 -4.154 1.00 0.00 H HETATM 336 HG5 UNL 1 -1.894 -3.144 -2.098 1.00 0.00 H HETATM 337 HG6 UNL 1 -2.961 -1.772 -1.766 1.00 0.00 H HETATM 338 HG7 UNL 1 -4.904 -3.550 -2.403 1.00 0.00 H HETATM 339 HG8 UNL 1 -4.368 -3.294 -0.757 1.00 0.00 H HETATM 340 HG9 UNL 1 -3.019 -5.572 -0.956 1.00 0.00 H HETATM 341 HH0 UNL 1 -3.872 -5.739 -2.492 1.00 0.00 H HETATM 342 HH1 UNL 1 -5.944 -4.894 -1.326 1.00 0.00 H HETATM 343 HH2 UNL 1 -5.024 -4.893 0.189 1.00 0.00 H HETATM 344 HH3 UNL 1 -5.459 -7.524 -1.418 1.00 0.00 H HETATM 345 HH4 UNL 1 -6.588 -6.915 -0.202 1.00 0.00 H HETATM 346 HH5 UNL 1 -3.681 -7.261 0.628 1.00 0.00 H HETATM 347 HH6 UNL 1 -5.169 -7.076 1.593 1.00 0.00 H HETATM 348 HH7 UNL 1 -4.407 -9.424 -0.107 1.00 0.00 H HETATM 349 HH8 UNL 1 -6.110 -9.131 0.534 1.00 0.00 H HETATM 350 HH9 UNL 1 -4.840 -10.709 1.964 1.00 0.00 H HETATM 351 HI0 UNL 1 -5.253 -9.225 2.817 1.00 0.00 H HETATM 352 HI1 UNL 1 -2.873 -8.399 2.413 1.00 0.00 H HETATM 353 HI2 UNL 1 -3.144 -9.778 3.499 1.00 0.00 H HETATM 354 HI3 UNL 1 -2.226 -10.147 0.599 1.00 0.00 H HETATM 355 HI4 UNL 1 -2.267 -11.410 1.958 1.00 0.00 H HETATM 356 HI5 UNL 1 -0.768 -9.619 3.240 1.00 0.00 H HETATM 357 HI6 UNL 1 -0.594 -8.966 1.603 1.00 0.00 H HETATM 358 HI7 UNL 1 0.323 -11.782 2.371 1.00 0.00 H HETATM 359 HI8 UNL 1 1.261 -10.315 2.074 1.00 0.00 H HETATM 360 HI9 UNL 1 -0.052 -10.220 -0.252 1.00 0.00 H HETATM 361 HJ0 UNL 1 1.452 -11.157 -0.035 1.00 0.00 H HETATM 362 HJ1 UNL 1 -0.160 -12.012 0.096 1.00 0.00 H CONECT 1 2 172 173 174 CONECT 2 3 175 176 CONECT 3 4 177 178 CONECT 4 5 179 180 CONECT 5 6 181 182 CONECT 6 7 183 184 CONECT 7 8 185 186 CONECT 8 9 187 188 CONECT 9 10 10 189 CONECT 10 11 190 CONECT 11 12 191 192 CONECT 12 13 193 194 CONECT 13 14 195 196 CONECT 14 15 197 198 CONECT 15 16 199 200 CONECT 16 17 201 202 CONECT 17 18 203 204 CONECT 18 19 205 206 CONECT 19 20 207 208 CONECT 20 21 209 210 CONECT 21 22 211 212 CONECT 22 23 23 24 CONECT 24 25 213 CONECT 25 26 155 214 CONECT 26 27 215 216 CONECT 27 28 CONECT 28 29 153 217 CONECT 29 30 CONECT 30 31 33 218 CONECT 31 32 219 220 CONECT 32 221 CONECT 33 34 151 222 CONECT 34 35 CONECT 35 36 149 223 CONECT 36 37 CONECT 37 38 40 224 CONECT 38 39 225 226 CONECT 39 227 CONECT 40 41 87 228 CONECT 41 42 CONECT 42 43 82 229 CONECT 43 44 CONECT 44 45 47 230 CONECT 45 46 231 232 CONECT 46 233 CONECT 47 48 49 234 CONECT 48 235 CONECT 49 50 82 236 CONECT 50 51 CONECT 51 52 80 237 CONECT 52 53 CONECT 53 54 56 238 CONECT 54 55 239 240 CONECT 55 241 CONECT 56 57 58 242 CONECT 57 243 CONECT 58 59 80 244 CONECT 59 60 CONECT 60 61 64 79 CONECT 61 62 62 63 CONECT 63 245 CONECT 64 65 246 247 CONECT 65 66 67 248 CONECT 66 249 CONECT 67 68 72 250 CONECT 68 69 251 CONECT 69 70 71 71 CONECT 70 252 253 254 CONECT 72 73 79 255 CONECT 73 74 75 256 CONECT 74 257 CONECT 75 76 77 258 CONECT 76 259 CONECT 77 78 260 261 CONECT 78 262 CONECT 80 81 263 CONECT 81 264 CONECT 82 83 265 CONECT 83 84 266 267 CONECT 84 85 86 86 CONECT 85 268 269 270 CONECT 87 88 149 271 CONECT 88 89 CONECT 89 90 93 148 CONECT 90 91 91 92 CONECT 92 272 CONECT 93 94 273 274 CONECT 94 95 96 275 CONECT 95 276 CONECT 96 97 101 277 CONECT 97 98 278 CONECT 98 99 100 100 CONECT 99 279 280 281 CONECT 101 102 148 282 CONECT 102 103 104 283 CONECT 103 284 CONECT 104 105 107 285 CONECT 105 106 286 287 CONECT 106 288 CONECT 107 108 CONECT 108 109 112 147 CONECT 109 110 110 111 CONECT 111 289 CONECT 112 113 290 291 CONECT 113 114 115 292 CONECT 114 293 CONECT 115 116 120 294 CONECT 116 117 295 CONECT 117 118 119 119 CONECT 118 296 297 298 CONECT 120 121 147 299 CONECT 121 122 123 300 CONECT 122 301 CONECT 123 124 126 302 CONECT 124 125 303 304 CONECT 125 305 CONECT 126 127 CONECT 127 128 131 146 CONECT 128 129 129 130 CONECT 130 306 CONECT 131 132 307 308 CONECT 132 133 134 309 CONECT 133 310 CONECT 134 135 139 311 CONECT 135 136 312 CONECT 136 137 138 138 CONECT 137 313 314 315 CONECT 139 140 146 316 CONECT 140 141 142 317 CONECT 141 318 CONECT 142 143 144 319 CONECT 143 320 CONECT 144 145 321 322 CONECT 145 323 CONECT 149 150 324 CONECT 150 325 CONECT 151 152 153 326 CONECT 152 327 CONECT 153 154 328 CONECT 154 329 CONECT 155 156 157 330 CONECT 156 331 CONECT 157 158 332 333 CONECT 158 159 334 335 CONECT 159 160 336 337 CONECT 160 161 338 339 CONECT 161 162 340 341 CONECT 162 163 342 343 CONECT 163 164 344 345 CONECT 164 165 346 347 CONECT 165 166 348 349 CONECT 166 167 350 351 CONECT 167 168 352 353 CONECT 168 169 354 355 CONECT 169 170 356 357 CONECT 170 171 358 359 CONECT 171 360 361 362 END SMILES for HMDB0011940 (Ganglioside GQ1c (d18:0/22:1(13Z)))CCCCCCCCCCCCCCC[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](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC\C=C/CCCCCCCC INCHI for HMDB0011940 (Ganglioside GQ1c (d18:0/22:1(13Z)))InChI=1S/C111H191N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-76(137)116-62(63(130)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)55-156-101-88(145)87(144)92(74(53-123)159-101)162-103-90(147)99(93(75(54-124)160-103)163-100-61(42-56(3)125)91(83(140)70(49-119)157-100)161-102-89(146)98(84(141)71(50-120)158-102)170-110(106(152)153)45-66(133)78(113-58(5)127)95(167-110)82(139)69(136)48-118)171-111(107(154)155)46-67(134)80(115-60(7)129)97(169-111)86(143)73(52-122)165-109(105(150)151)44-65(132)79(114-59(6)128)96(168-109)85(142)72(51-121)164-108(104(148)149)43-64(131)77(112-57(4)126)94(166-108)81(138)68(135)47-117/h22-23,61-75,77-103,117-124,130-136,138-147H,8-21,24-55H2,1-7H3,(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,137)(H,148,149)(H,150,151)(H,152,153)(H,154,155)/b23-22-/t61-,62+,63-,64+,65+,66+,67+,68-,69-,70-,71-,72-,73-,74-,75-,77-,78-,79-,80-,81-,82-,83+,84+,85-,86-,87-,88-,89-,90-,91-,92-,93+,94?,95?,96?,97?,98+,99-,100+,101-,102+,103+,108-,109-,110+,111+/m1/s1 3D Structure for HMDB0011940 (Ganglioside GQ1c (d18:0/22:1(13Z))) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C111H191N5O55 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2475.7047 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2474.230255347 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-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]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-[(13Z)-docos-13-enamido]-3-hydroxyoctadecyl]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-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]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-[(13Z)-docos-13-enamido]-3-hydroxyoctadecyl]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 | CCCCCCCCCCCCCCC[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](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC\C=C/CCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C111H191N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-76(137)116-62(63(130)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)55-156-101-88(145)87(144)92(74(53-123)159-101)162-103-90(147)99(93(75(54-124)160-103)163-100-61(42-56(3)125)91(83(140)70(49-119)157-100)161-102-89(146)98(84(141)71(50-120)158-102)170-110(106(152)153)45-66(133)78(113-58(5)127)95(167-110)82(139)69(136)48-118)171-111(107(154)155)46-67(134)80(115-60(7)129)97(169-111)86(143)73(52-122)165-109(105(150)151)44-65(132)79(114-59(6)128)96(168-109)85(142)72(51-121)164-108(104(148)149)43-64(131)77(112-57(4)126)94(166-108)81(138)68(135)47-117/h22-23,61-75,77-103,117-124,130-136,138-147H,8-21,24-55H2,1-7H3,(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,137)(H,148,149)(H,150,151)(H,152,153)(H,154,155)/b23-22-/t61-,62+,63-,64+,65+,66+,67+,68-,69-,70-,71-,72-,73-,74-,75-,77-,78-,79-,80-,81-,82-,83+,84+,85-,86-,87-,88-,89-,90-,91-,92-,93+,94?,95?,96?,97?,98+,99-,100+,101-,102+,103+,108-,109-,110+,111+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BTZCBAWSUUCIIZ-OUXHULHTSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB028609 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 53481216 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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.