Showing metabocard for Ganglioside GQ1c (d18:1/24:1(15Z)) (HMDB0011958)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:19:55 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:06 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0011958 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GQ1c (d18:1/24:1(15Z)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GQ1c (d18:1/24:1(15Z)) 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 (d18:1/24:1(15Z)) 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 HMDB0011958 (Ganglioside GQ1c (d18:1/24:1(15Z)))
Mrv0541 02241202482D
173180 0 0 1 0 999 V2000
6.6162 -19.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9017 -19.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1872 -19.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9017 -18.6444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6162 -18.2319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3306 -18.6444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0451 -18.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0451 -17.4069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3306 -16.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6162 -17.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9017 -16.9944 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 -15.7429 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 -17.4069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2439 -16.6813 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 -16.1334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8950 -17.1795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3306 -19.4694 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 -15.9642 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
11.0654 -15.9609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0673 -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
9.6384 -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
10.3500 -16.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3480 -17.1968 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
9.6307 -18.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3683 -18.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0616 -17.6109 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
8.4025 -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 -14.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7827 -14.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2853 -11.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5838 -12.0762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0669 -12.7193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3655 -13.4883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1808 -13.6144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6976 -12.9713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3991 -12.2023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5129 -13.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4793 -14.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2054 -12.5671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8416 -10.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5633 -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 -14.0070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4286 -14.1437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9537 -13.5074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6654 -12.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7674 -13.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7170 -14.9166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0898 -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 -14.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 -13.8356 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 -13.4256 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
5.0693 -14.6656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7822 -15.0806 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
5.7881 -13.4306 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
6.5069 -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
7.3808 -14.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6664 -14.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8114 -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
9.6944 -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 -10.2435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8243 -10.8768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1084 -11.6514 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 -11.1592 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
8.0687 -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
8.6768 -13.2004 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
6.2189 -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 -7.6095 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 -8.2040 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 -6.8606 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 -8.4541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2773 -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
4.1974 -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 -5.4277 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
3.0793 -6.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 -9.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1462 -9.6243 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
16.4869 -14.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1963 -13.6268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.9157 -14.0306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.6252 -13.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3446 -14.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0540 -13.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7735 -13.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4829 -13.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2024 -13.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9117 -13.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6312 -13.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3407 -13.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0601 -13.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7695 -13.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4890 -13.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1984 -13.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9178 -13.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9257 -14.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1863 -12.8018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.6274 -13.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3332 -12.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6191 -12.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9043 -12.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1902 -12.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4753 -12.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7613 -12.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0464 -12.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3323 -12.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6175 -12.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9029 -12.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1889 -12.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4740 -12.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7599 -12.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0450 -12.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3310 -12.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6162 -12.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9021 -12.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1872 -12.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4731 -12.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7582 -12.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0441 -12.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3293 -12.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6152 -12.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9004 -12.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8996 -11.5636 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
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72 73 1 0 0 0 0
73 74 1 0 0 0 0
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80 81 2 0 0 0 0
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85 84 1 1 0 0 0
84 94 1 0 0 0 0
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86 87 1 0 0 0 0
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89 90 1 0 0 0 0
89 51 1 1 0 0 0
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96 95 1 0 0 0 0
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100101 1 0 0 0 0
100107 1 1 0 0 0
101102 1 0 0 0 0
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102103 1 0 0 0 0
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103104 1 0 0 0 0
103 92 1 1 0 0 0
109110 1 0 0 0 0
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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
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117118 1 0 0 0 0
118119 1 0 0 0 0
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121122 1 0 0 0 0
125126 2 0 0 0 0
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131130 1 0 0 0 0
132131 1 0 0 0 0
133132 2 0 0 0 0
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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
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150151 1 0 0 0 0
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152153 1 0 0 0 0
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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
170171 1 0 0 0 0
171172 1 0 0 0 0
172147 1 0 0 0 0
172173 2 0 0 0 0
M END
3D MOL for HMDB0011958 (Ganglioside GQ1c (d18:1/24:1(15Z)))HMDB0011958
RDKit 3D
Ganglioside GQ1c (d18:1/24:1(15Z))
366373 0 0 0 0 0 0 0 0999 V2000
-1.2159 -9.0969 9.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6266 -8.8353 8.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8538 -7.5466 7.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4731 -6.3576 8.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7214 -5.0699 7.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3183 -3.8955 8.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5848 -2.5982 8.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8193 -2.4124 6.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2631 -1.1284 6.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5231 -0.1164 6.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0289 0.0458 6.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5978 0.2288 4.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0451 0.5829 4.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4543 0.6051 3.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
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173366 1 0
M END
3D SDF for HMDB0011958 (Ganglioside GQ1c (d18:1/24:1(15Z)))
Mrv0541 02241202482D
173180 0 0 1 0 999 V2000
6.6162 -19.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9017 -19.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1872 -19.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9017 -18.6444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6162 -18.2319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3306 -18.6444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0451 -18.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0451 -17.4069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3306 -16.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.4962 -15.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.2078 -16.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.6976 -12.9713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3991 -12.2023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.5633 -11.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6403 -14.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 -13.8356 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
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5.0722 -13.8406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.7822 -15.0806 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
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6.7472 -9.9541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.3935 -10.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.3084 -7.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2391 -8.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.9257 -14.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1863 -12.8018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.6274 -13.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3332 -12.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6191 -12.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9043 -12.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1902 -12.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4753 -12.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7613 -12.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0464 -12.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3323 -12.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6175 -12.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9029 -12.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1889 -12.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4740 -12.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7599 -12.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0450 -12.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3310 -12.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6162 -12.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9021 -12.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1872 -12.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4731 -12.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7582 -12.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0441 -12.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3293 -12.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6152 -12.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9004 -12.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8996 -11.5636 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
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 2 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
170171 1 0 0 0 0
171172 1 0 0 0 0
172147 1 0 0 0 0
172173 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0011958
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](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)CCCCCCCCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C113H193N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-78(139)118-64(65(132)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)57-158-103-90(147)89(146)94(76(55-125)161-103)164-105-92(149)101(95(77(56-126)162-105)165-102-63(44-58(3)127)93(85(142)72(51-121)159-102)163-104-91(148)100(86(143)73(52-122)160-104)172-112(108(154)155)47-68(135)80(115-60(5)129)97(169-112)84(141)71(138)50-120)173-113(109(156)157)48-69(136)82(117-62(7)131)99(171-113)88(145)75(54-124)167-111(107(152)153)46-67(134)81(116-61(6)130)98(170-111)87(144)74(53-123)166-110(106(150)151)45-66(133)79(114-59(4)128)96(168-110)83(140)70(137)49-119/h22-23,40,42,63-77,79-105,119-126,132-138,140-149H,8-21,24-39,41,43-57H2,1-7H3,(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,139)(H,150,151)(H,152,153)(H,154,155)(H,156,157)/b23-22-,42-40+/t63-,64+,65-,66+,67+,68+,69+,70-,71-,72-,73-,74-,75-,76-,77-,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-,104+,105+,110-,111-,112+,113+/m1/s1
> <INCHI_KEY>
TXMPPKHRKYDPIW-NIOXSAECSA-N
> <FORMULA>
C113H193N5O55
> <MOLECULAR_WEIGHT>
2501.742
> <EXACT_MASS>
2500.245905411
> <JCHEM_ACCEPTOR_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
265.9043437637083
> <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)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadec-4-en-1-yl]oxy}-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>
0.80
> <JCHEM_LOGP>
-1.9035532083333329
> <ALOGPS_LOGS>
-3.60
> <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>
-3.9476121977780165
> <JCHEM_POLAR_SURFACE_AREA>
965.2000000000007
> <JCHEM_REFRACTIVITY>
587.3686999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
79
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.34e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-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)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadec-4-en-1-yl]oxy}-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 HMDB0011958 (Ganglioside GQ1c (d18:1/24:1(15Z)))HMDB0011958
RDKit 3D
Ganglioside GQ1c (d18:1/24:1(15Z))
366373 0 0 0 0 0 0 0 0999 V2000
-1.2159 -9.0969 9.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6266 -8.8353 8.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8538 -7.5466 7.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4731 -6.3576 8.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7214 -5.0699 7.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3183 -3.8955 8.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5848 -2.5982 8.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8193 -2.4124 6.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2631 -1.1284 6.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5231 -0.1164 6.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0289 0.0458 6.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5978 0.2288 4.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0451 0.5829 4.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4543 0.6051 3.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8106 1.1197 3.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0615 0.8786 1.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2802 1.5335 1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5790 1.0500 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7198 1.8573 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3458 3.2696 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6161 3.4584 -2.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3808 2.7224 -2.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8925 3.1956 -4.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7448 2.4304 -4.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2557 1.5300 -4.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1517 2.6807 -6.0952 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0770 1.9352 -6.6093 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0448 2.6076 -7.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9983 1.7929 -7.6872 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9458 1.9046 -8.6257 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2222 2.3299 -8.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0563 1.2546 -7.8598 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2023 1.7493 -7.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8897 2.6782 -7.8441 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1796 0.2318 -7.1682 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8417 -0.5558 -6.2229 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6285 -0.0781 -4.9552 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5373 -0.8133 -4.3944 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9516 0.0115 -3.4067 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7763 -0.7033 -2.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0544 -0.9821 -3.9984 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0682 0.2910 -2.4170 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6634 0.5089 -1.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5724 1.7875 -0.7227 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1550 2.0272 -0.6846 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5794 1.6716 0.5006 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3544 0.2177 0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4542 -0.6051 0.7367 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1248 2.4122 1.6831 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8316 1.5537 2.5524 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2590 3.3123 1.1226 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7364 4.1382 2.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8437 5.4770 1.8587 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8310 6.2076 2.5338 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8995 7.5302 2.0494 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7267 8.3844 2.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9372 9.6749 1.7806 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1508 8.1905 2.6651 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7940 9.2063 3.4723 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8306 7.0583 3.4783 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9592 6.4648 4.2791 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0058 6.4196 5.6471 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3409 5.9835 6.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5279 5.9089 7.4302 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3971 5.6519 5.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7041 7.8363 6.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1374 7.7737 7.5742 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0752 9.0176 8.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7358 7.1194 7.4829 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2806 6.7719 8.7994 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6567 7.4874 9.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0804 7.0233 10.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2458 8.5548 9.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8128 5.9506 6.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1978 6.0258 5.4283 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1682 4.7540 4.7420 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6351 6.1010 5.9006 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0113 7.2138 6.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5224 5.9396 4.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8349 5.7740 5.0949 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9936 5.6416 6.0640 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1690 6.0464 2.2918 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8079 6.7419 1.3059 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1874 2.2505 0.5386 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6122 2.7076 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8985 3.8255 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3403 4.2860 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1273 4.4369 -1.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1278 -0.7595 -2.6234 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5834 -1.9281 -2.8308 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7879 -3.1708 -2.4281 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5387 -3.8388 -3.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2867 -3.6516 -4.2591 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7180 -4.6036 -2.3084 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8464 -3.8549 -3.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8992 -5.3277 -3.0468 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8577 -5.9101 -3.8503 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2765 -5.5217 -1.5940 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3046 -6.9141 -1.2998 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4426 -7.4723 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5469 -8.9044 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3992 -6.7210 -0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5043 -4.6239 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2195 -5.1563 0.6786 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5217 -4.1477 1.6688 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9227 -5.7319 1.0562 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6081 -7.0951 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1193 -6.9753 -0.8527 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8461 -4.9218 1.1878 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9529 -5.1293 2.2180 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6041 -5.2001 3.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7653 -4.8017 3.8093 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9624 -5.7313 4.7056 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0471 -3.9406 2.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
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151 37 1 0
84 44 1 0
150 91 1 0
82 53 1 0
149110 1 0
81 62 1 0
148129 1 0
1174 1 0
1175 1 0
1176 1 0
2177 1 0
2178 1 0
3179 1 0
3180 1 0
4181 1 0
4182 1 0
5183 1 0
5184 1 0
6185 1 0
6186 1 0
7187 1 0
7188 1 0
8189 1 0
8190 1 0
9191 1 0
10192 1 0
11193 1 0
11194 1 0
12195 1 0
12196 1 0
13197 1 0
13198 1 0
14199 1 0
14200 1 0
15201 1 0
15202 1 0
16203 1 0
16204 1 0
17205 1 0
17206 1 0
18207 1 0
18208 1 0
19209 1 0
19210 1 0
20211 1 0
20212 1 0
21213 1 0
21214 1 0
22215 1 0
22216 1 0
23217 1 0
23218 1 0
26219 1 0
27220 1 1
28221 1 0
28222 1 0
30223 1 6
32224 1 6
33225 1 0
33226 1 0
34227 1 0
35228 1 1
37229 1 6
39230 1 6
40231 1 0
40232 1 0
41233 1 0
42234 1 6
44235 1 6
46236 1 6
47237 1 0
47238 1 0
48239 1 0
49240 1 1
50241 1 0
51242 1 6
53243 1 6
55244 1 6
56245 1 0
56246 1 0
57247 1 0
58248 1 6
59249 1 0
60250 1 1
65251 1 0
66252 1 0
66253 1 0
67254 1 1
68255 1 0
69256 1 6
70257 1 0
72258 1 0
72259 1 0
72260 1 0
74261 1 0
75262 1 6
76263 1 0
77264 1 1
78265 1 0
79266 1 0
79267 1 0
80268 1 0
82269 1 1
83270 1 0
84271 1 1
85272 1 0
85273 1 0
87274 1 0
87275 1 0
87276 1 0
89277 1 1
94278 1 0
95279 1 0
95280 1 0
96281 1 1
97282 1 0
98283 1 6
99284 1 0
101285 1 0
101286 1 0
101287 1 0
103288 1 0
104289 1 1
105290 1 0
106291 1 1
107292 1 0
107293 1 0
108294 1 0
113295 1 0
114296 1 0
114297 1 0
115298 1 1
116299 1 0
117300 1 6
118301 1 0
120302 1 0
120303 1 0
120304 1 0
122305 1 0
123306 1 6
124307 1 0
125308 1 1
126309 1 0
126310 1 0
127311 1 0
132312 1 0
133313 1 0
133314 1 0
134315 1 6
135316 1 0
136317 1 6
137318 1 0
139319 1 0
139320 1 0
139321 1 0
141322 1 0
142323 1 6
143324 1 0
144325 1 1
145326 1 0
146327 1 0
146328 1 0
147329 1 0
151330 1 6
152331 1 0
153332 1 6
154333 1 0
155334 1 6
156335 1 0
157336 1 6
158337 1 0
159338 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
172362 1 0
172363 1 0
173364 1 0
173365 1 0
173366 1 0
M END
PDB for HMDB0011958 (Ganglioside GQ1c (d18:1/24:1(15Z)))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 -30.116 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 17.992 -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 -32.874 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 15.685 -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 -25.414 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 21.836 -24.213 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 21.278 -22.778 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 -23.459 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 20.238 -19.944 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 -26.402 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 -20.831 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 15.062 -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 11.609 -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 6.118 -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 30.776 -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 33.443 -26.190 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 34.767 -25.404 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 36.110 -26.158 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 37.434 -25.372 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 38.777 -26.126 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 40.101 -25.339 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 41.444 -26.093 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 42.769 -25.307 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 44.112 -26.061 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 45.436 -25.274 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 46.779 -26.028 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 48.103 -25.242 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 49.446 -25.996 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 50.770 -25.210 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 52.113 -25.963 0.000 0.00 0.00 C+0 HETATM 146 O UNK 0 33.461 -27.730 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 -25.177 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 64.089 -23.096 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 62.756 -23.867 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 61.421 -23.098 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 60.088 -23.869 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 58.754 -23.101 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 57.421 -23.872 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 56.087 -23.103 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 54.754 -23.875 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 53.419 -23.106 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 52.085 -23.107 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 50.753 -23.879 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 49.418 -23.110 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 48.085 -23.881 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 46.751 -23.112 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 45.418 -23.884 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 44.084 -23.115 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 42.751 -23.886 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 41.416 -23.118 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 40.083 -23.889 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 38.749 -23.120 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 37.416 -23.891 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 36.081 -23.123 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 34.748 -23.894 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 33.414 -23.125 0.000 0.00 0.00 C+0 HETATM 173 O UNK 0 33.413 -21.585 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 147 130 172 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 170 169 171 CONECT 171 170 172 CONECT 172 171 147 173 CONECT 173 172 MASTER 0 0 0 0 0 0 0 0 173 0 360 0 END 3D PDB for HMDB0011958 (Ganglioside GQ1c (d18:1/24:1(15Z)))COMPND HMDB0011958 HETATM 1 C1 UNL 1 -1.216 -9.097 9.029 1.00 0.00 C HETATM 2 C2 UNL 1 -2.627 -8.835 8.620 1.00 0.00 C HETATM 3 C3 UNL 1 -2.854 -7.547 7.907 1.00 0.00 C HETATM 4 C4 UNL 1 -2.473 -6.358 8.749 1.00 0.00 C HETATM 5 C5 UNL 1 -2.721 -5.070 7.998 1.00 0.00 C HETATM 6 C6 UNL 1 -2.318 -3.896 8.896 1.00 0.00 C HETATM 7 C7 UNL 1 -2.585 -2.598 8.205 1.00 0.00 C HETATM 8 C8 UNL 1 -1.819 -2.412 6.907 1.00 0.00 C HETATM 9 C9 UNL 1 -2.263 -1.128 6.308 1.00 0.00 C HETATM 10 C10 UNL 1 -1.523 -0.116 6.023 1.00 0.00 C HETATM 11 C11 UNL 1 -0.029 0.046 6.212 1.00 0.00 C HETATM 12 C12 UNL 1 0.598 0.229 4.871 1.00 0.00 C HETATM 13 C13 UNL 1 2.045 0.583 4.788 1.00 0.00 C HETATM 14 C14 UNL 1 2.454 0.605 3.319 1.00 0.00 C HETATM 15 C15 UNL 1 3.811 1.120 3.022 1.00 0.00 C HETATM 16 C16 UNL 1 4.061 0.879 1.513 1.00 0.00 C HETATM 17 C17 UNL 1 5.280 1.533 1.007 1.00 0.00 C HETATM 18 C18 UNL 1 5.579 1.050 -0.433 1.00 0.00 C HETATM 19 C19 UNL 1 6.720 1.857 -0.986 1.00 0.00 C HETATM 20 C20 UNL 1 6.346 3.270 -1.360 1.00 0.00 C HETATM 21 C21 UNL 1 5.616 3.458 -2.608 1.00 0.00 C HETATM 22 C22 UNL 1 4.381 2.722 -2.945 1.00 0.00 C HETATM 23 C23 UNL 1 3.892 3.196 -4.335 1.00 0.00 C HETATM 24 C24 UNL 1 2.745 2.430 -4.801 1.00 0.00 C HETATM 25 O1 UNL 1 2.256 1.530 -4.088 1.00 0.00 O HETATM 26 N1 UNL 1 2.152 2.681 -6.095 1.00 0.00 N HETATM 27 C25 UNL 1 1.077 1.935 -6.609 1.00 0.00 C HETATM 28 C26 UNL 1 0.045 2.608 -7.484 1.00 0.00 C HETATM 29 O2 UNL 1 -0.998 1.793 -7.687 1.00 0.00 O HETATM 30 C27 UNL 1 -1.946 1.905 -8.626 1.00 0.00 C HETATM 31 O3 UNL 1 -3.222 2.330 -8.187 1.00 0.00 O HETATM 32 C28 UNL 1 -4.056 1.255 -7.860 1.00 0.00 C HETATM 33 C29 UNL 1 -5.202 1.749 -7.015 1.00 0.00 C HETATM 34 O4 UNL 1 -5.890 2.678 -7.844 1.00 0.00 O HETATM 35 C30 UNL 1 -3.180 0.232 -7.168 1.00 0.00 C HETATM 36 O5 UNL 1 -3.842 -0.556 -6.223 1.00 0.00 O HETATM 37 C31 UNL 1 -3.628 -0.078 -4.955 1.00 0.00 C HETATM 38 O6 UNL 1 -2.537 -0.813 -4.394 1.00 0.00 O HETATM 39 C32 UNL 1 -1.952 0.011 -3.407 1.00 0.00 C HETATM 40 C33 UNL 1 -0.776 -0.703 -2.876 1.00 0.00 C HETATM 41 O7 UNL 1 0.054 -0.982 -3.998 1.00 0.00 O HETATM 42 C34 UNL 1 -3.068 0.291 -2.417 1.00 0.00 C HETATM 43 O8 UNL 1 -2.663 0.509 -1.157 1.00 0.00 O HETATM 44 C35 UNL 1 -2.572 1.787 -0.723 1.00 0.00 C HETATM 45 O9 UNL 1 -1.155 2.027 -0.685 1.00 0.00 O HETATM 46 C36 UNL 1 -0.579 1.672 0.501 1.00 0.00 C HETATM 47 C37 UNL 1 -0.354 0.218 0.752 1.00 0.00 C HETATM 48 O10 UNL 1 -1.454 -0.605 0.737 1.00 0.00 O HETATM 49 C38 UNL 1 -1.125 2.412 1.683 1.00 0.00 C HETATM 50 O11 UNL 1 -1.832 1.554 2.552 1.00 0.00 O HETATM 51 C39 UNL 1 -2.259 3.312 1.123 1.00 0.00 C HETATM 52 O12 UNL 1 -2.736 4.138 2.054 1.00 0.00 O HETATM 53 C40 UNL 1 -2.844 5.477 1.859 1.00 0.00 C HETATM 54 O13 UNL 1 -1.831 6.208 2.534 1.00 0.00 O HETATM 55 C41 UNL 1 -1.900 7.530 2.049 1.00 0.00 C HETATM 56 C42 UNL 1 -0.727 8.384 2.360 1.00 0.00 C HETATM 57 O14 UNL 1 -0.937 9.675 1.781 1.00 0.00 O HETATM 58 C43 UNL 1 -3.151 8.190 2.665 1.00 0.00 C HETATM 59 O15 UNL 1 -2.794 9.206 3.472 1.00 0.00 O HETATM 60 C44 UNL 1 -3.831 7.058 3.478 1.00 0.00 C HETATM 61 O16 UNL 1 -2.959 6.465 4.279 1.00 0.00 O HETATM 62 C45 UNL 1 -3.006 6.420 5.647 1.00 0.00 C HETATM 63 C46 UNL 1 -4.341 5.984 6.174 1.00 0.00 C HETATM 64 O17 UNL 1 -4.528 5.909 7.430 1.00 0.00 O HETATM 65 O18 UNL 1 -5.397 5.652 5.360 1.00 0.00 O HETATM 66 C47 UNL 1 -2.704 7.836 6.172 1.00 0.00 C HETATM 67 C48 UNL 1 -2.137 7.774 7.574 1.00 0.00 C HETATM 68 O19 UNL 1 -2.075 9.018 8.150 1.00 0.00 O HETATM 69 C49 UNL 1 -0.736 7.119 7.483 1.00 0.00 C HETATM 70 N2 UNL 1 -0.281 6.772 8.799 1.00 0.00 N HETATM 71 C50 UNL 1 0.657 7.487 9.534 1.00 0.00 C HETATM 72 C51 UNL 1 1.080 7.023 10.908 1.00 0.00 C HETATM 73 O20 UNL 1 1.246 8.555 9.174 1.00 0.00 O HETATM 74 C52 UNL 1 -0.813 5.951 6.552 1.00 0.00 C HETATM 75 C53 UNL 1 0.198 6.026 5.428 1.00 0.00 C HETATM 76 O21 UNL 1 0.168 4.754 4.742 1.00 0.00 O HETATM 77 C54 UNL 1 1.635 6.101 5.901 1.00 0.00 C HETATM 78 O22 UNL 1 2.011 7.214 6.572 1.00 0.00 O HETATM 79 C55 UNL 1 2.522 5.940 4.674 1.00 0.00 C HETATM 80 O23 UNL 1 3.835 5.774 5.095 1.00 0.00 O HETATM 81 O24 UNL 1 -1.994 5.642 6.064 1.00 0.00 O HETATM 82 C56 UNL 1 -4.169 6.046 2.292 1.00 0.00 C HETATM 83 O25 UNL 1 -4.808 6.742 1.306 1.00 0.00 O HETATM 84 C57 UNL 1 -3.187 2.251 0.539 1.00 0.00 C HETATM 85 C58 UNL 1 -4.612 2.708 0.457 1.00 0.00 C HETATM 86 C59 UNL 1 -4.898 3.825 -0.432 1.00 0.00 C HETATM 87 C60 UNL 1 -6.340 4.286 -0.495 1.00 0.00 C HETATM 88 O26 UNL 1 -4.127 4.437 -1.129 1.00 0.00 O HETATM 89 C61 UNL 1 -4.128 -0.760 -2.623 1.00 0.00 C HETATM 90 O27 UNL 1 -3.583 -1.928 -2.831 1.00 0.00 O HETATM 91 C62 UNL 1 -3.788 -3.171 -2.428 1.00 0.00 C HETATM 92 C63 UNL 1 -2.539 -3.839 -3.048 1.00 0.00 C HETATM 93 O28 UNL 1 -2.287 -3.652 -4.259 1.00 0.00 O HETATM 94 O29 UNL 1 -1.718 -4.604 -2.308 1.00 0.00 O HETATM 95 C64 UNL 1 -4.846 -3.855 -3.349 1.00 0.00 C HETATM 96 C65 UNL 1 -4.899 -5.328 -3.047 1.00 0.00 C HETATM 97 O30 UNL 1 -5.858 -5.910 -3.850 1.00 0.00 O HETATM 98 C66 UNL 1 -5.276 -5.522 -1.594 1.00 0.00 C HETATM 99 N3 UNL 1 -5.305 -6.914 -1.300 1.00 0.00 N HETATM 100 C67 UNL 1 -6.443 -7.472 -0.601 1.00 0.00 C HETATM 101 C68 UNL 1 -6.547 -8.904 -0.252 1.00 0.00 C HETATM 102 O31 UNL 1 -7.399 -6.721 -0.265 1.00 0.00 O HETATM 103 C69 UNL 1 -4.504 -4.624 -0.678 1.00 0.00 C HETATM 104 C70 UNL 1 -4.220 -5.156 0.679 1.00 0.00 C HETATM 105 O32 UNL 1 -4.522 -4.148 1.669 1.00 0.00 O HETATM 106 C71 UNL 1 -2.923 -5.732 1.056 1.00 0.00 C HETATM 107 C72 UNL 1 -2.608 -7.095 0.374 1.00 0.00 C HETATM 108 O33 UNL 1 -2.119 -6.975 -0.853 1.00 0.00 O HETATM 109 O34 UNL 1 -1.846 -4.922 1.188 1.00 0.00 O HETATM 110 C73 UNL 1 -0.953 -5.129 2.218 1.00 0.00 C HETATM 111 C74 UNL 1 -1.604 -5.200 3.577 1.00 0.00 C HETATM 112 O35 UNL 1 -2.765 -4.802 3.809 1.00 0.00 O HETATM 113 O36 UNL 1 -0.962 -5.731 4.706 1.00 0.00 O HETATM 114 C75 UNL 1 -0.047 -3.941 2.321 1.00 0.00 C HETATM 115 C76 UNL 1 1.071 -4.219 3.284 1.00 0.00 C HETATM 116 O37 UNL 1 1.976 -3.123 3.284 1.00 0.00 O HETATM 117 C77 UNL 1 1.803 -5.491 2.840 1.00 0.00 C HETATM 118 N4 UNL 1 1.994 -6.306 3.979 1.00 0.00 N HETATM 119 C78 UNL 1 3.134 -6.173 4.822 1.00 0.00 C HETATM 120 C79 UNL 1 3.371 -6.990 6.001 1.00 0.00 C HETATM 121 O38 UNL 1 3.974 -5.270 4.492 1.00 0.00 O HETATM 122 C80 UNL 1 1.062 -6.105 1.736 1.00 0.00 C HETATM 123 C81 UNL 1 1.571 -7.266 1.002 1.00 0.00 C HETATM 124 O39 UNL 1 1.533 -8.513 1.606 1.00 0.00 O HETATM 125 C82 UNL 1 2.784 -7.051 0.119 1.00 0.00 C HETATM 126 C83 UNL 1 2.488 -7.890 -1.213 1.00 0.00 C HETATM 127 O40 UNL 1 1.368 -7.343 -1.818 1.00 0.00 O HETATM 128 O41 UNL 1 2.961 -5.820 -0.331 1.00 0.00 O HETATM 129 C84 UNL 1 4.263 -5.370 -0.462 1.00 0.00 C HETATM 130 C85 UNL 1 5.102 -5.487 0.753 1.00 0.00 C HETATM 131 O42 UNL 1 6.140 -4.728 0.891 1.00 0.00 O HETATM 132 O43 UNL 1 4.915 -6.350 1.809 1.00 0.00 O HETATM 133 C86 UNL 1 4.290 -3.937 -0.942 1.00 0.00 C HETATM 134 C87 UNL 1 4.722 -3.832 -2.379 1.00 0.00 C HETATM 135 O44 UNL 1 3.806 -4.365 -3.268 1.00 0.00 O HETATM 136 C88 UNL 1 6.110 -4.492 -2.537 1.00 0.00 C HETATM 137 N5 UNL 1 7.112 -3.495 -2.140 1.00 0.00 N HETATM 138 C89 UNL 1 7.759 -2.682 -3.111 1.00 0.00 C HETATM 139 C90 UNL 1 8.761 -1.691 -2.694 1.00 0.00 C HETATM 140 O45 UNL 1 7.514 -2.763 -4.358 1.00 0.00 O HETATM 141 C91 UNL 1 6.163 -5.756 -1.766 1.00 0.00 C HETATM 142 C92 UNL 1 6.760 -6.940 -2.562 1.00 0.00 C HETATM 143 O46 UNL 1 6.722 -8.002 -1.618 1.00 0.00 O HETATM 144 C93 UNL 1 8.184 -6.707 -2.950 1.00 0.00 C HETATM 145 O47 UNL 1 8.267 -5.718 -3.903 1.00 0.00 O HETATM 146 C94 UNL 1 8.741 -7.982 -3.542 1.00 0.00 C HETATM 147 O48 UNL 1 7.997 -8.335 -4.661 1.00 0.00 O HETATM 148 O49 UNL 1 4.920 -6.174 -1.409 1.00 0.00 O HETATM 149 O50 UNL 1 -0.290 -6.356 2.096 1.00 0.00 O HETATM 150 O51 UNL 1 -3.759 -3.618 -1.180 1.00 0.00 O HETATM 151 C95 UNL 1 -4.753 -0.239 -4.017 1.00 0.00 C HETATM 152 O52 UNL 1 -5.396 0.967 -3.768 1.00 0.00 O HETATM 153 C96 UNL 1 -2.463 -0.494 -8.251 1.00 0.00 C HETATM 154 O53 UNL 1 -1.345 -1.188 -7.795 1.00 0.00 O HETATM 155 C97 UNL 1 -2.099 0.540 -9.317 1.00 0.00 C HETATM 156 O54 UNL 1 -2.951 0.634 -10.361 1.00 0.00 O HETATM 157 C98 UNL 1 1.903 1.008 -7.696 1.00 0.00 C HETATM 158 O55 UNL 1 2.695 0.203 -6.854 1.00 0.00 O HETATM 159 C99 UNL 1 2.812 1.955 -8.337 1.00 0.00 C HETATM 160 CA0 UNL 1 2.808 2.368 -9.594 1.00 0.00 C HETATM 161 CA1 UNL 1 3.876 3.375 -9.967 1.00 0.00 C HETATM 162 CA2 UNL 1 3.242 4.686 -10.468 1.00 0.00 C HETATM 163 CA3 UNL 1 1.972 4.910 -9.743 1.00 0.00 C HETATM 164 CA4 UNL 1 1.277 6.191 -9.681 1.00 0.00 C HETATM 165 CA5 UNL 1 2.007 7.192 -8.700 1.00 0.00 C HETATM 166 CA6 UNL 1 2.084 6.382 -7.472 1.00 0.00 C HETATM 167 CA7 UNL 1 2.485 6.818 -6.150 1.00 0.00 C HETATM 168 CA8 UNL 1 1.578 7.809 -5.500 1.00 0.00 C HETATM 169 CA9 UNL 1 1.978 7.834 -3.974 1.00 0.00 C HETATM 170 CB0 UNL 1 1.603 6.474 -3.415 1.00 0.00 C HETATM 171 CB1 UNL 1 1.966 6.143 -2.043 1.00 0.00 C HETATM 172 CB2 UNL 1 1.449 6.936 -0.909 1.00 0.00 C HETATM 173 CB3 UNL 1 1.954 6.355 0.420 1.00 0.00 C HETATM 174 H1 UNL 1 -1.158 -9.269 10.132 1.00 0.00 H HETATM 175 H2 UNL 1 -0.777 -10.025 8.556 1.00 0.00 H HETATM 176 H3 UNL 1 -0.577 -8.216 8.778 1.00 0.00 H HETATM 177 H4 UNL 1 -2.925 -9.668 7.915 1.00 0.00 H HETATM 178 H5 UNL 1 -3.320 -8.967 9.492 1.00 0.00 H HETATM 179 H6 UNL 1 -2.300 -7.587 6.945 1.00 0.00 H HETATM 180 H7 UNL 1 -3.940 -7.508 7.642 1.00 0.00 H HETATM 181 H8 UNL 1 -1.446 -6.429 9.091 1.00 0.00 H HETATM 182 H9 UNL 1 -3.117 -6.397 9.651 1.00 0.00 H HETATM 183 H10 UNL 1 -3.811 -4.969 7.851 1.00 0.00 H HETATM 184 H11 UNL 1 -2.251 -5.054 7.024 1.00 0.00 H HETATM 185 H12 UNL 1 -1.268 -4.011 9.253 1.00 0.00 H HETATM 186 H13 UNL 1 -2.950 -3.993 9.799 1.00 0.00 H HETATM 187 H14 UNL 1 -2.337 -1.753 8.892 1.00 0.00 H HETATM 188 H15 UNL 1 -3.682 -2.500 8.033 1.00 0.00 H HETATM 189 H16 UNL 1 -2.242 -3.205 6.216 1.00 0.00 H HETATM 190 H17 UNL 1 -0.753 -2.510 7.056 1.00 0.00 H HETATM 191 H18 UNL 1 -3.359 -1.023 6.074 1.00 0.00 H HETATM 192 H19 UNL 1 -1.991 0.783 5.589 1.00 0.00 H HETATM 193 H20 UNL 1 0.153 0.944 6.859 1.00 0.00 H HETATM 194 H21 UNL 1 0.306 -0.848 6.768 1.00 0.00 H HETATM 195 H22 UNL 1 0.005 1.071 4.385 1.00 0.00 H HETATM 196 H23 UNL 1 0.459 -0.710 4.291 1.00 0.00 H HETATM 197 H24 UNL 1 2.316 1.549 5.250 1.00 0.00 H HETATM 198 H25 UNL 1 2.658 -0.183 5.323 1.00 0.00 H HETATM 199 H26 UNL 1 2.239 -0.397 2.902 1.00 0.00 H HETATM 200 H27 UNL 1 1.695 1.305 2.853 1.00 0.00 H HETATM 201 H28 UNL 1 3.848 2.218 3.169 1.00 0.00 H HETATM 202 H29 UNL 1 4.587 0.638 3.635 1.00 0.00 H HETATM 203 H30 UNL 1 4.184 -0.220 1.417 1.00 0.00 H HETATM 204 H31 UNL 1 3.123 1.195 1.008 1.00 0.00 H HETATM 205 H32 UNL 1 6.154 1.229 1.615 1.00 0.00 H HETATM 206 H33 UNL 1 5.223 2.628 1.032 1.00 0.00 H HETATM 207 H34 UNL 1 5.977 0.008 -0.279 1.00 0.00 H HETATM 208 H35 UNL 1 4.684 0.969 -1.014 1.00 0.00 H HETATM 209 H36 UNL 1 7.246 1.384 -1.835 1.00 0.00 H HETATM 210 H37 UNL 1 7.494 1.921 -0.160 1.00 0.00 H HETATM 211 H38 UNL 1 7.338 3.828 -1.464 1.00 0.00 H HETATM 212 H39 UNL 1 5.892 3.750 -0.461 1.00 0.00 H HETATM 213 H40 UNL 1 6.372 3.410 -3.461 1.00 0.00 H HETATM 214 H41 UNL 1 5.318 4.576 -2.687 1.00 0.00 H HETATM 215 H42 UNL 1 3.617 2.751 -2.193 1.00 0.00 H HETATM 216 H43 UNL 1 4.670 1.643 -3.130 1.00 0.00 H HETATM 217 H44 UNL 1 4.762 2.938 -5.017 1.00 0.00 H HETATM 218 H45 UNL 1 3.812 4.277 -4.357 1.00 0.00 H HETATM 219 H46 UNL 1 2.549 3.465 -6.628 1.00 0.00 H HETATM 220 H47 UNL 1 0.651 1.243 -5.904 1.00 0.00 H HETATM 221 H48 UNL 1 -0.250 3.593 -7.110 1.00 0.00 H HETATM 222 H49 UNL 1 0.530 2.776 -8.481 1.00 0.00 H HETATM 223 H50 UNL 1 -1.688 2.655 -9.383 1.00 0.00 H HETATM 224 H51 UNL 1 -4.504 0.865 -8.783 1.00 0.00 H HETATM 225 H52 UNL 1 -4.910 2.265 -6.108 1.00 0.00 H HETATM 226 H53 UNL 1 -5.901 0.902 -6.874 1.00 0.00 H HETATM 227 H54 UNL 1 -5.487 3.583 -7.785 1.00 0.00 H HETATM 228 H55 UNL 1 -2.454 0.886 -6.605 1.00 0.00 H HETATM 229 H56 UNL 1 -3.209 0.972 -5.060 1.00 0.00 H HETATM 230 H57 UNL 1 -1.674 0.927 -3.975 1.00 0.00 H HETATM 231 H58 UNL 1 -0.948 -1.662 -2.379 1.00 0.00 H HETATM 232 H59 UNL 1 -0.188 -0.104 -2.137 1.00 0.00 H HETATM 233 H60 UNL 1 -0.160 -1.890 -4.348 1.00 0.00 H HETATM 234 H61 UNL 1 -3.467 1.286 -2.793 1.00 0.00 H HETATM 235 H62 UNL 1 -2.875 2.537 -1.519 1.00 0.00 H HETATM 236 H63 UNL 1 0.490 2.088 0.405 1.00 0.00 H HETATM 237 H64 UNL 1 0.420 -0.231 0.096 1.00 0.00 H HETATM 238 H65 UNL 1 0.078 0.052 1.795 1.00 0.00 H HETATM 239 H66 UNL 1 -1.799 -0.835 1.649 1.00 0.00 H HETATM 240 H67 UNL 1 -0.406 2.954 2.273 1.00 0.00 H HETATM 241 H68 UNL 1 -2.485 2.112 3.079 1.00 0.00 H HETATM 242 H69 UNL 1 -1.892 3.872 0.247 1.00 0.00 H HETATM 243 H70 UNL 1 -2.672 5.712 0.788 1.00 0.00 H HETATM 244 H71 UNL 1 -2.061 7.525 0.958 1.00 0.00 H HETATM 245 H72 UNL 1 -0.632 8.643 3.461 1.00 0.00 H HETATM 246 H73 UNL 1 0.217 8.046 1.981 1.00 0.00 H HETATM 247 H74 UNL 1 -0.231 9.896 1.141 1.00 0.00 H HETATM 248 H75 UNL 1 -3.840 8.553 1.878 1.00 0.00 H HETATM 249 H76 UNL 1 -3.044 10.112 3.257 1.00 0.00 H HETATM 250 H77 UNL 1 -4.729 7.528 3.860 1.00 0.00 H HETATM 251 H78 UNL 1 -5.797 4.710 5.522 1.00 0.00 H HETATM 252 H79 UNL 1 -3.478 8.557 6.003 1.00 0.00 H HETATM 253 H80 UNL 1 -1.797 8.141 5.548 1.00 0.00 H HETATM 254 H81 UNL 1 -2.731 7.101 8.195 1.00 0.00 H HETATM 255 H82 UNL 1 -1.385 9.591 7.732 1.00 0.00 H HETATM 256 H83 UNL 1 -0.109 7.906 7.072 1.00 0.00 H HETATM 257 H84 UNL 1 -0.727 5.883 9.207 1.00 0.00 H HETATM 258 H85 UNL 1 1.337 7.870 11.559 1.00 0.00 H HETATM 259 H86 UNL 1 1.944 6.326 10.732 1.00 0.00 H HETATM 260 H87 UNL 1 0.268 6.401 11.280 1.00 0.00 H HETATM 261 H88 UNL 1 -0.445 5.065 7.178 1.00 0.00 H HETATM 262 H89 UNL 1 -0.004 6.788 4.684 1.00 0.00 H HETATM 263 H90 UNL 1 0.193 4.854 3.784 1.00 0.00 H HETATM 264 H91 UNL 1 1.827 5.155 6.493 1.00 0.00 H HETATM 265 H92 UNL 1 2.846 7.569 6.212 1.00 0.00 H HETATM 266 H93 UNL 1 2.196 5.168 3.992 1.00 0.00 H HETATM 267 H94 UNL 1 2.461 6.934 4.132 1.00 0.00 H HETATM 268 H95 UNL 1 3.938 4.980 5.691 1.00 0.00 H HETATM 269 H96 UNL 1 -4.738 5.264 2.790 1.00 0.00 H HETATM 270 H97 UNL 1 -5.548 7.288 1.692 1.00 0.00 H HETATM 271 H98 UNL 1 -3.220 1.403 1.267 1.00 0.00 H HETATM 272 H99 UNL 1 -5.218 1.823 0.176 1.00 0.00 H HETATM 273 HA0 UNL 1 -4.921 2.940 1.508 1.00 0.00 H HETATM 274 HA1 UNL 1 -6.410 5.333 -0.843 1.00 0.00 H HETATM 275 HA2 UNL 1 -6.913 3.616 -1.153 1.00 0.00 H HETATM 276 HA3 UNL 1 -6.753 4.218 0.539 1.00 0.00 H HETATM 277 HA4 UNL 1 -4.942 -0.554 -1.963 1.00 0.00 H HETATM 278 HA5 UNL 1 -0.808 -4.325 -1.943 1.00 0.00 H HETATM 279 HA6 UNL 1 -5.787 -3.328 -3.166 1.00 0.00 H HETATM 280 HA7 UNL 1 -4.590 -3.736 -4.411 1.00 0.00 H HETATM 281 HA8 UNL 1 -3.942 -5.848 -3.215 1.00 0.00 H HETATM 282 HA9 UNL 1 -6.522 -5.289 -4.211 1.00 0.00 H HETATM 283 HB0 UNL 1 -6.391 -5.223 -1.595 1.00 0.00 H HETATM 284 HB1 UNL 1 -4.581 -7.617 -1.570 1.00 0.00 H HETATM 285 HB2 UNL 1 -7.082 -9.470 -1.071 1.00 0.00 H HETATM 286 HB3 UNL 1 -5.594 -9.370 0.002 1.00 0.00 H HETATM 287 HB4 UNL 1 -7.208 -9.019 0.643 1.00 0.00 H HETATM 288 HB5 UNL 1 -5.455 -3.922 -0.344 1.00 0.00 H HETATM 289 HB6 UNL 1 -5.001 -5.932 0.910 1.00 0.00 H HETATM 290 HB7 UNL 1 -4.748 -3.342 1.165 1.00 0.00 H HETATM 291 HB8 UNL 1 -3.059 -6.185 2.118 1.00 0.00 H HETATM 292 HB9 UNL 1 -3.490 -7.755 0.534 1.00 0.00 H HETATM 293 HC0 UNL 1 -1.814 -7.634 0.995 1.00 0.00 H HETATM 294 HC1 UNL 1 -1.237 -7.312 -1.037 1.00 0.00 H HETATM 295 HC2 UNL 1 -1.012 -6.723 4.943 1.00 0.00 H HETATM 296 HC3 UNL 1 0.378 -3.549 1.390 1.00 0.00 H HETATM 297 HC4 UNL 1 -0.669 -3.081 2.779 1.00 0.00 H HETATM 298 HC5 UNL 1 0.697 -4.372 4.289 1.00 0.00 H HETATM 299 HC6 UNL 1 1.874 -2.656 4.127 1.00 0.00 H HETATM 300 HC7 UNL 1 2.809 -5.088 2.540 1.00 0.00 H HETATM 301 HC8 UNL 1 1.335 -7.076 4.289 1.00 0.00 H HETATM 302 HC9 UNL 1 2.901 -8.007 5.766 1.00 0.00 H HETATM 303 HD0 UNL 1 2.803 -6.667 6.894 1.00 0.00 H HETATM 304 HD1 UNL 1 4.432 -7.186 6.205 1.00 0.00 H HETATM 305 HD2 UNL 1 0.930 -5.300 0.935 1.00 0.00 H HETATM 306 HD3 UNL 1 0.732 -7.426 0.186 1.00 0.00 H HETATM 307 HD4 UNL 1 2.432 -8.856 1.807 1.00 0.00 H HETATM 308 HD5 UNL 1 3.657 -7.562 0.490 1.00 0.00 H HETATM 309 HD6 UNL 1 2.243 -8.916 -0.900 1.00 0.00 H HETATM 310 HD7 UNL 1 3.336 -7.786 -1.889 1.00 0.00 H HETATM 311 HD8 UNL 1 1.353 -6.375 -1.600 1.00 0.00 H HETATM 312 HD9 UNL 1 5.602 -7.089 2.032 1.00 0.00 H HETATM 313 HE0 UNL 1 4.965 -3.329 -0.305 1.00 0.00 H HETATM 314 HE1 UNL 1 3.285 -3.481 -0.852 1.00 0.00 H HETATM 315 HE2 UNL 1 4.868 -2.773 -2.633 1.00 0.00 H HETATM 316 HE3 UNL 1 4.024 -3.995 -4.170 1.00 0.00 H HETATM 317 HE4 UNL 1 6.205 -4.659 -3.610 1.00 0.00 H HETATM 318 HE5 UNL 1 7.367 -3.370 -1.134 1.00 0.00 H HETATM 319 HE6 UNL 1 8.244 -0.803 -2.223 1.00 0.00 H HETATM 320 HE7 UNL 1 9.504 -2.101 -2.013 1.00 0.00 H HETATM 321 HE8 UNL 1 9.300 -1.266 -3.556 1.00 0.00 H HETATM 322 HE9 UNL 1 6.896 -5.618 -0.944 1.00 0.00 H HETATM 323 HF0 UNL 1 6.055 -7.179 -3.349 1.00 0.00 H HETATM 324 HF1 UNL 1 7.343 -7.847 -0.864 1.00 0.00 H HETATM 325 HF2 UNL 1 8.792 -6.470 -2.032 1.00 0.00 H HETATM 326 HF3 UNL 1 8.892 -5.977 -4.620 1.00 0.00 H HETATM 327 HF4 UNL 1 9.789 -7.821 -3.854 1.00 0.00 H HETATM 328 HF5 UNL 1 8.730 -8.797 -2.782 1.00 0.00 H HETATM 329 HF6 UNL 1 7.260 -8.976 -4.434 1.00 0.00 H HETATM 330 HF7 UNL 1 -5.471 -0.958 -4.368 1.00 0.00 H HETATM 331 HF8 UNL 1 -5.725 0.918 -2.847 1.00 0.00 H HETATM 332 HF9 UNL 1 -3.174 -1.232 -8.707 1.00 0.00 H HETATM 333 HG0 UNL 1 -1.463 -2.156 -7.809 1.00 0.00 H HETATM 334 HG1 UNL 1 -1.087 0.280 -9.672 1.00 0.00 H HETATM 335 HG2 UNL 1 -2.800 -0.059 -11.050 1.00 0.00 H HETATM 336 HG3 UNL 1 1.161 0.577 -8.278 1.00 0.00 H HETATM 337 HG4 UNL 1 3.101 -0.482 -7.446 1.00 0.00 H HETATM 338 HG5 UNL 1 3.660 2.387 -7.734 1.00 0.00 H HETATM 339 HG6 UNL 1 2.122 2.035 -10.316 1.00 0.00 H HETATM 340 HG7 UNL 1 4.470 2.992 -10.817 1.00 0.00 H HETATM 341 HG8 UNL 1 4.561 3.609 -9.166 1.00 0.00 H HETATM 342 HG9 UNL 1 3.078 4.622 -11.560 1.00 0.00 H HETATM 343 HH0 UNL 1 3.967 5.507 -10.277 1.00 0.00 H HETATM 344 HH1 UNL 1 1.192 4.187 -10.261 1.00 0.00 H HETATM 345 HH2 UNL 1 2.091 4.417 -8.737 1.00 0.00 H HETATM 346 HH3 UNL 1 1.279 6.757 -10.631 1.00 0.00 H HETATM 347 HH4 UNL 1 0.286 6.067 -9.250 1.00 0.00 H HETATM 348 HH5 UNL 1 2.976 7.461 -9.102 1.00 0.00 H HETATM 349 HH6 UNL 1 1.301 8.025 -8.583 1.00 0.00 H HETATM 350 HH7 UNL 1 2.921 5.593 -7.735 1.00 0.00 H HETATM 351 HH8 UNL 1 1.142 5.742 -7.438 1.00 0.00 H HETATM 352 HH9 UNL 1 3.516 7.377 -6.325 1.00 0.00 H HETATM 353 HI0 UNL 1 2.835 6.006 -5.502 1.00 0.00 H HETATM 354 HI1 UNL 1 0.513 7.634 -5.607 1.00 0.00 H HETATM 355 HI2 UNL 1 1.830 8.820 -5.853 1.00 0.00 H HETATM 356 HI3 UNL 1 1.364 8.607 -3.528 1.00 0.00 H HETATM 357 HI4 UNL 1 3.047 8.001 -3.967 1.00 0.00 H HETATM 358 HI5 UNL 1 1.898 5.693 -4.126 1.00 0.00 H HETATM 359 HI6 UNL 1 0.443 6.403 -3.486 1.00 0.00 H HETATM 360 HI7 UNL 1 1.634 5.081 -1.855 1.00 0.00 H HETATM 361 HI8 UNL 1 3.101 6.111 -1.993 1.00 0.00 H HETATM 362 HI9 UNL 1 1.775 7.992 -0.893 1.00 0.00 H HETATM 363 HJ0 UNL 1 0.351 6.840 -0.896 1.00 0.00 H HETATM 364 HJ1 UNL 1 2.661 6.997 0.932 1.00 0.00 H HETATM 365 HJ2 UNL 1 1.088 6.111 1.066 1.00 0.00 H HETATM 366 HJ3 UNL 1 2.382 5.337 0.155 1.00 0.00 H CONECT 1 2 174 175 176 CONECT 2 3 177 178 CONECT 3 4 179 180 CONECT 4 5 181 182 CONECT 5 6 183 184 CONECT 6 7 185 186 CONECT 7 8 187 188 CONECT 8 9 189 190 CONECT 9 10 10 191 CONECT 10 11 192 CONECT 11 12 193 194 CONECT 12 13 195 196 CONECT 13 14 197 198 CONECT 14 15 199 200 CONECT 15 16 201 202 CONECT 16 17 203 204 CONECT 17 18 205 206 CONECT 18 19 207 208 CONECT 19 20 209 210 CONECT 20 21 211 212 CONECT 21 22 213 214 CONECT 22 23 215 216 CONECT 23 24 217 218 CONECT 24 25 25 26 CONECT 26 27 219 CONECT 27 28 157 220 CONECT 28 29 221 222 CONECT 29 30 CONECT 30 31 155 223 CONECT 31 32 CONECT 32 33 35 224 CONECT 33 34 225 226 CONECT 34 227 CONECT 35 36 153 228 CONECT 36 37 CONECT 37 38 151 229 CONECT 38 39 CONECT 39 40 42 230 CONECT 40 41 231 232 CONECT 41 233 CONECT 42 43 89 234 CONECT 43 44 CONECT 44 45 84 235 CONECT 45 46 CONECT 46 47 49 236 CONECT 47 48 237 238 CONECT 48 239 CONECT 49 50 51 240 CONECT 50 241 CONECT 51 52 84 242 CONECT 52 53 CONECT 53 54 82 243 CONECT 54 55 CONECT 55 56 58 244 CONECT 56 57 245 246 CONECT 57 247 CONECT 58 59 60 248 CONECT 59 249 CONECT 60 61 82 250 CONECT 61 62 CONECT 62 63 66 81 CONECT 63 64 64 65 CONECT 65 251 CONECT 66 67 252 253 CONECT 67 68 69 254 CONECT 68 255 CONECT 69 70 74 256 CONECT 70 71 257 CONECT 71 72 73 73 CONECT 72 258 259 260 CONECT 74 75 81 261 CONECT 75 76 77 262 CONECT 76 263 CONECT 77 78 79 264 CONECT 78 265 CONECT 79 80 266 267 CONECT 80 268 CONECT 82 83 269 CONECT 83 270 CONECT 84 85 271 CONECT 85 86 272 273 CONECT 86 87 88 88 CONECT 87 274 275 276 CONECT 89 90 151 277 CONECT 90 91 CONECT 91 92 95 150 CONECT 92 93 93 94 CONECT 94 278 CONECT 95 96 279 280 CONECT 96 97 98 281 CONECT 97 282 CONECT 98 99 103 283 CONECT 99 100 284 CONECT 100 101 102 102 CONECT 101 285 286 287 CONECT 103 104 150 288 CONECT 104 105 106 289 CONECT 105 290 CONECT 106 107 109 291 CONECT 107 108 292 293 CONECT 108 294 CONECT 109 110 CONECT 110 111 114 149 CONECT 111 112 112 113 CONECT 113 295 CONECT 114 115 296 297 CONECT 115 116 117 298 CONECT 116 299 CONECT 117 118 122 300 CONECT 118 119 301 CONECT 119 120 121 121 CONECT 120 302 303 304 CONECT 122 123 149 305 CONECT 123 124 125 306 CONECT 124 307 CONECT 125 126 128 308 CONECT 126 127 309 310 CONECT 127 311 CONECT 128 129 CONECT 129 130 133 148 CONECT 130 131 131 132 CONECT 132 312 CONECT 133 134 313 314 CONECT 134 135 136 315 CONECT 135 316 CONECT 136 137 141 317 CONECT 137 138 318 CONECT 138 139 140 140 CONECT 139 319 320 321 CONECT 141 142 148 322 CONECT 142 143 144 323 CONECT 143 324 CONECT 144 145 146 325 CONECT 145 326 CONECT 146 147 327 328 CONECT 147 329 CONECT 151 152 330 CONECT 152 331 CONECT 153 154 155 332 CONECT 154 333 CONECT 155 156 334 CONECT 156 335 CONECT 157 158 159 336 CONECT 158 337 CONECT 159 160 160 338 CONECT 160 161 339 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 171 172 360 361 CONECT 172 173 362 363 CONECT 173 364 365 366 END SMILES for HMDB0011958 (Ganglioside GQ1c (d18:1/24:1(15Z)))CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](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)CCCCCCCCCCCCC\C=C/CCCCCCCC INCHI for HMDB0011958 (Ganglioside GQ1c (d18:1/24:1(15Z)))InChI=1S/C113H193N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-78(139)118-64(65(132)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)57-158-103-90(147)89(146)94(76(55-125)161-103)164-105-92(149)101(95(77(56-126)162-105)165-102-63(44-58(3)127)93(85(142)72(51-121)159-102)163-104-91(148)100(86(143)73(52-122)160-104)172-112(108(154)155)47-68(135)80(115-60(5)129)97(169-112)84(141)71(138)50-120)173-113(109(156)157)48-69(136)82(117-62(7)131)99(171-113)88(145)75(54-124)167-111(107(152)153)46-67(134)81(116-61(6)130)98(170-111)87(144)74(53-123)166-110(106(150)151)45-66(133)79(114-59(4)128)96(168-110)83(140)70(137)49-119/h22-23,40,42,63-77,79-105,119-126,132-138,140-149H,8-21,24-39,41,43-57H2,1-7H3,(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,139)(H,150,151)(H,152,153)(H,154,155)(H,156,157)/b23-22-,42-40+/t63-,64+,65-,66+,67+,68+,69+,70-,71-,72-,73-,74-,75-,76-,77-,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-,104+,105+,110-,111-,112+,113+/m1/s1 3D Structure for HMDB0011958 (Ganglioside GQ1c (d18:1/24:1(15Z))) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C113H193N5O55 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2501.742 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2500.245905411 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadec-4-en-1-yl]oxy}-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)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](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)CCCCCCCCCCCCC\C=C/CCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C113H193N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-78(139)118-64(65(132)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)57-158-103-90(147)89(146)94(76(55-125)161-103)164-105-92(149)101(95(77(56-126)162-105)165-102-63(44-58(3)127)93(85(142)72(51-121)159-102)163-104-91(148)100(86(143)73(52-122)160-104)172-112(108(154)155)47-68(135)80(115-60(5)129)97(169-112)84(141)71(138)50-120)173-113(109(156)157)48-69(136)82(117-62(7)131)99(171-113)88(145)75(54-124)167-111(107(152)153)46-67(134)81(116-61(6)130)98(170-111)87(144)74(53-123)166-110(106(150)151)45-66(133)79(114-59(4)128)96(168-110)83(140)70(137)49-119/h22-23,40,42,63-77,79-105,119-126,132-138,140-149H,8-21,24-39,41,43-57H2,1-7H3,(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,139)(H,150,151)(H,152,153)(H,154,155)(H,156,157)/b23-22-,42-40+/t63-,64+,65-,66+,67+,68+,69+,70-,71-,72-,73-,74-,75-,76-,77-,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-,104+,105+,110-,111-,112+,113+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TXMPPKHRKYDPIW-NIOXSAECSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as gangliosides. These are lipid molecules composed of a glycosphingolipid (ceramide and saccharide) with one or more sialic acids linked on the sugar chain. They are usually oligoglycosylceramides derived from lactosylceramide and containing a sialic acid residue such as N-acetylneuraminic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Gangliosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032273 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481234 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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.