Showing metabocard for Ganglioside GT1c (d18:1/23:0) (HMDB0012016)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:20:54 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0012016 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GT1c (d18:1/23:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GT1c (d18:1/23:0) is a ganglioside. A ganglioside is a compound composed of a glycosphingolipid (ceramide and oligosaccharide) with one or more sialic acids (AKA n-acetylneuraminic acid, NANA) linked on the sugar chain. The 60+ known gangliosides differ mainly in the position and number of NANA residues. It is a component of the cell plasma membrane that modulates cell signal transduction events. It appears that they concentrate in lipid rafts. They have recently been found to be highly important in immunology. Natural and semisynthetic gangliosides are considered possible therapeutics for neurodegenerative disorders. Gangliosides are more complex glycosphingolipids in which oligosaccharide chains containing N-acetylneuraminic acid (NeuNAc) are attached to a ceramide. NeuNAc, an acetylated derivative of the carbohydrate sialic acid, makes the head groups of Gangliosides anionic. NB: the M in GM2 stands for monosialo, i.e., one NeuNAc residue. GM2 is the second monosialo ganglioside characterized, thus the subscript 2. Their structural diversity results from variation in the composition and sequence of the sugar residues. In all Gangliosides, the ceramide is linked through its C-1 to a beta-glucosyl residue, which, in turn, is bound to a beta-galactosyl residue. (Wikipedia) Particularly, Ganglioside GT1c (d18:1/23:0) is a GT1c ganglioside, a glycosphingolipid (ceramide and oligosaccharide) or oligoglycosylceramide with one or more sialic acids (i.e. n-acetylneuraminic acid) linked on the sugar chain. It is a component the cell plasma membrane which modulates cell signal transduction events. Gangliosides have been found to be highly important in immunology. Ganglioside GD3 carries a net-negative charge at pH 7.0 and is acidic. Gangliosides can amount to 6% of the weight of lipids from brain, but they are found at low levels in all animal tissues. Gangliosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Gangliosides are very similar to globosides except that they also contain N-acetyl neuraminic acid (NANA) in varying amounts. The specific names for the gangliosides provide information about their structure. The letter G refers to ganglioside, and the subscripts M, D, T and Q indicate that the molecule contains mono-, di-, tri and quatra-sialic acid. The numbered subscripts 1, 2 and 3 refer to the carbohydrate sequence that is attached to the ceramide. In particular, 1 stands for GalGalNAcGalGlc-ceramide, 2 stands for GalNAcGalGlc-ceramide and 3 stands for GalGlc-ceramide. Deficiencies in lysosomal enzymes that degrade the carbohydrate portions of various gangliosides are responsible for a number of lysosomal storage diseases such as Tay-Sachs disease, Sandhoff disease, and GM1 gangliosidosis. The carbohydrate portion of the ganglioside GM1 is the site of attachment of cholera toxin, the protein secreted by Vibrio cholerae. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0012016 (Ganglioside GT1c (d18:1/23:0))
Mrv1652307191923502D
186192 0 0 1 0 999 V2000
-23.1401 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.4256 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.7111 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.9967 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.2822 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.5677 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.8532 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.1388 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.4243 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7098 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9954 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2809 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5664 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8519 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1375 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4230 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7085 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9941 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2796 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5651 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8506 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1362 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4217 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4217 5.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7072 6.2684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9928 5.8559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2783 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5638 5.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8494 6.2684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1349 5.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4204 6.2684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7016 5.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9817 6.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4204 7.0934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6848 7.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7329 8.3461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4562 8.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4740 9.5679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2584 9.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7687 9.9957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.4945 11.4503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5277 12.0423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2509 12.4392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7969 13.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3280 13.7764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9563 12.0113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7629 12.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9384 11.1865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6743 10.7945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3670 11.1556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4026 11.9798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1342 12.3611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1697 13.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9013 13.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8302 11.9182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5618 12.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7946 11.0939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4906 10.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0630 10.7126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0274 9.8884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2152 10.7896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8397 10.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6068 9.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2881 10.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6691 8.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0454 9.5988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3202 10.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3579 10.8515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1671 10.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7110 11.3110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4674 10.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4457 12.0922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8153 12.8554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 12.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1038 11.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6982 13.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6365 12.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0335 13.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.3241 11.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.5124 14.1371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3278 14.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8443 14.6548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6225 14.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5454 15.4237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2920 15.8659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1039 16.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8560 15.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7074 16.6959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7300 15.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 14.9060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6818 16.4296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2581 17.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8631 16.6359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9405 17.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3036 18.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1754 16.0755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7161 15.9262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5253 15.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0692 16.3857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8173 15.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8038 17.1669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6040 17.5569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4368 17.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1463 17.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0581 18.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9947 17.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4508 16.7074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8901 18.1933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2499 18.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1703 19.0354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0061 19.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0937 19.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5273 12.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 12.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5097 10.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9928 5.0309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.7072 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7072 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5638 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8494 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8494 -1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1349 -1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1349 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4204 -3.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1392 13.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3924 16.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0193 16.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7182 16.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2108 18.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0144 18.3557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7268 18.5165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1089 8.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9044 7.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3352 6.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3011 5.5743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 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
27 28 1 0 0 0 0
29 28 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 6 0 0 0
32 33 1 0 0 0 0
31 34 1 0 0 0 0
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106108 1 0 0 0 0
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109110 1 0 0 0 0
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110112 2 0 0 0 0
108113 1 0 0 0 0
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117119 1 0 0 0 0
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121122 1 0 0 0 0
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36130 1 0 0 0 0
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34132 1 0 0 0 0
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132134 1 0 0 0 0
29134 1 0 0 0 0
134135 1 6 0 0 0
26136 1 0 0 0 0
136137 1 6 0 0 0
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138139 2 0 0 0 0
139140 1 4 0 0 0
140141 1 0 0 0 0
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151152 1 0 0 0 0
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38158 1 1 0 0 0
41159 1 1 0 0 0
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48162 1 6 0 0 0
50163 1 6 0 0 0
52164 1 6 0 0 0
54165 1 6 0 0 0
57166 1 6 0 0 0
59167 1 6 0 0 0
61168 1 1 0 0 0
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72171 1 1 0 0 0
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91176 1 1 0 0 0
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100178 1 1 0 0 0
106179 1 1 0 0 0
108180 1 6 0 0 0
115181 1 6 0 0 0
117182 1 1 0 0 0
130183 1 6 0 0 0
132184 1 6 0 0 0
134185 1 1 0 0 0
136186 1 1 0 0 0
M END
3D MOL for HMDB0012016 (Ganglioside GT1c (d18:1/23:0))HMDB0012016
RDKit 3D
Ganglioside GT1c (d18:1/23:0)
328334 0 0 0 0 0 0 0 0999 V2000
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-3.3701 -3.0881 5.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2363 -3.2070 6.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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15 16 1 0
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33 60 1 0
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60122 1 0
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10172 1 0
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151324 1 0
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152326 1 0
152327 1 0
152328 1 0
M END
3D SDF for HMDB0012016 (Ganglioside GT1c (d18:1/23:0))
Mrv1652307191923502D
186192 0 0 1 0 999 V2000
-23.1401 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.4256 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.7111 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.9967 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.2822 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.5677 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.8532 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.1388 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.4243 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7098 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9954 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2809 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5664 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8519 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1375 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4230 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7085 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9941 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2796 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5651 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8506 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5277 12.0423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7969 13.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3280 13.7764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9563 12.0113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.9384 11.1865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6743 10.7945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3670 11.1556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4026 11.9798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1342 12.3611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1697 13.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9013 13.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8302 11.9182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.4906 10.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0630 10.7126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0274 9.8884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2152 10.7896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.6068 9.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2881 10.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6691 8.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0454 9.5988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3202 10.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3579 10.8515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1671 10.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7110 11.3110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4674 10.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4457 12.0922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8153 12.8554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 12.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1038 11.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6982 13.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3753 13.1525 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8428 12.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3241 11.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7136 13.9371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5124 14.1371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3278 14.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8443 14.6548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6225 14.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5454 15.4237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2920 15.8659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1039 16.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8560 15.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7074 16.6959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7300 15.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 14.9060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6818 16.4296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2581 17.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8631 16.6359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9405 17.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3036 18.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7161 15.9262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.0692 16.3857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8173 15.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8038 17.1669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6040 17.5569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4368 17.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1463 17.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0581 18.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4508 16.7074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.8874 13.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5273 12.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 12.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5097 10.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2083 9.8853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7268 18.5165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1089 8.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9044 7.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3352 6.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3011 5.5743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 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
27 28 1 0 0 0 0
29 28 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 6 0 0 0
32 33 1 0 0 0 0
31 34 1 0 0 0 0
34 35 1 6 0 0 0
36 35 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 6 0 0 0
39 40 1 0 0 0 0
38 41 1 0 0 0 0
41 42 1 6 0 0 0
43 42 1 1 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 1 0 0 0
46 47 1 0 0 0 0
45 48 1 0 0 0 0
48 49 1 1 0 0 0
48 50 1 0 0 0 0
50 51 1 1 0 0 0
52 51 1 1 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 1 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 1 0 0 0
57 59 1 0 0 0 0
59 60 1 1 0 0 0
59 61 1 0 0 0 0
52 61 1 0 0 0 0
61 62 1 6 0 0 0
50 63 1 0 0 0 0
43 63 1 0 0 0 0
63 64 1 6 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 2 0 0 0 0
41 68 1 0 0 0 0
68 69 1 6 0 0 0
70 69 1 6 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 1 0 0 0
72 74 1 0 0 0 0
74 75 1 1 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 2 0 0 0 0
74 79 1 0 0 0 0
79 80 1 0 0 0 0
70 80 1 0 0 0 0
79 81 1 0 0 0 0
81 82 1 6 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
83 86 1 6 0 0 0
87 86 1 1 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 1 0 0 0
89 91 1 0 0 0 0
91 92 1 6 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
93 95 2 0 0 0 0
91 96 1 0 0 0 0
96 97 1 0 0 0 0
87 97 1 0 0 0 0
96 98 1 0 0 0 0
98 99 1 1 0 0 0
98100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
100103 1 6 0 0 0
104103 1 6 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 6 0 0 0
106108 1 0 0 0 0
108109 1 1 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
110112 2 0 0 0 0
108113 1 0 0 0 0
113114 1 0 0 0 0
104114 1 0 0 0 0
113115 1 0 0 0 0
115116 1 1 0 0 0
115117 1 0 0 0 0
117118 1 6 0 0 0
117119 1 0 0 0 0
119120 1 0 0 0 0
104121 1 1 0 0 0
121122 1 0 0 0 0
121123 2 0 0 0 0
87124 1 6 0 0 0
124125 1 0 0 0 0
124126 2 0 0 0 0
70127 1 1 0 0 0
127128 1 0 0 0 0
127129 2 0 0 0 0
68130 1 0 0 0 0
36130 1 0 0 0 0
130131 1 6 0 0 0
34132 1 0 0 0 0
132133 1 1 0 0 0
132134 1 0 0 0 0
29134 1 0 0 0 0
134135 1 6 0 0 0
26136 1 0 0 0 0
136137 1 6 0 0 0
136138 1 0 0 0 0
138139 2 0 0 0 0
139140 1 4 0 0 0
140141 1 0 0 0 0
141142 1 0 0 0 0
142143 1 0 0 0 0
143144 1 0 0 0 0
144145 1 0 0 0 0
145146 1 0 0 0 0
146147 1 0 0 0 0
147148 1 0 0 0 0
148149 1 0 0 0 0
149150 1 0 0 0 0
150151 1 0 0 0 0
151152 1 0 0 0 0
26153 1 6 0 0 0
29154 1 6 0 0 0
31155 1 6 0 0 0
34156 1 1 0 0 0
36157 1 1 0 0 0
38158 1 1 0 0 0
41159 1 1 0 0 0
43160 1 6 0 0 0
45161 1 6 0 0 0
48162 1 6 0 0 0
50163 1 6 0 0 0
52164 1 6 0 0 0
54165 1 6 0 0 0
57166 1 6 0 0 0
59167 1 6 0 0 0
61168 1 1 0 0 0
63169 1 1 0 0 0
68170 1 1 0 0 0
72171 1 1 0 0 0
74172 1 6 0 0 0
81173 1 1 0 0 0
83174 1 1 0 0 0
89175 1 6 0 0 0
91176 1 1 0 0 0
98177 1 6 0 0 0
100178 1 1 0 0 0
106179 1 1 0 0 0
108180 1 6 0 0 0
115181 1 6 0 0 0
117182 1 1 0 0 0
130183 1 6 0 0 0
132184 1 6 0 0 0
134185 1 1 0 0 0
136186 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0012016
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C101H176N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-71(122)105-59(60(117)40-38-36-34-32-30-28-20-18-16-14-12-10-8-2)53-139-93-83(131)81(129)86(69(51-111)142-93)145-95-84(132)91(87(70(52-112)143-95)146-92-58(42-54(3)113)85(77(125)66(48-108)140-92)144-94-82(130)80(128)76(124)65(47-107)141-94)152-101(98(137)138)45-63(120)74(104-57(6)116)90(151-101)79(127)68(50-110)148-100(97(135)136)44-62(119)73(103-56(5)115)89(150-100)78(126)67(49-109)147-99(96(133)134)43-61(118)72(102-55(4)114)88(149-99)75(123)64(121)46-106/h38,40,58-70,72-95,106-112,117-121,123-132H,7-37,39,41-53H2,1-6H3,(H,102,114)(H,103,115)(H,104,116)(H,105,122)(H,133,134)(H,135,136)(H,137,138)/t58-,59+,60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,72-,73-,74-,75-,76+,77+,78-,79-,80+,81-,82-,83-,84-,85-,86-,87+,88?,89?,90?,91-,92+,93-,94+,95+,99-,100-,101+/m1/s1
> <INCHI_KEY>
ZCKPPVGLRBYAFX-YNGQHZKQSA-N
> <FORMULA>
C101H176N4O47
> <MOLECULAR_WEIGHT>
2198.4767
> <EXACT_MASS>
2197.150488886
> <JCHEM_ACCEPTOR_COUNT>
47
> <JCHEM_ATOM_COUNT>
328
> <JCHEM_AVERAGE_POLARIZABILITY>
234.38059544232775
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
29
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.18
> <JCHEM_LOGP>
0.4160337299999968
> <ALOGPS_LOGS>
-3.84
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.773637124236295
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2577427197147157
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476121977780165
> <JCHEM_POLAR_SURFACE_AREA>
819.6500000000004
> <JCHEM_REFRACTIVITY>
521.3797999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
72
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.21e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0012016 (Ganglioside GT1c (d18:1/23:0))HMDB0012016
RDKit 3D
Ganglioside GT1c (d18:1/23:0)
328334 0 0 0 0 0 0 0 0999 V2000
-1.0008 -8.9564 -7.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 -7.8741 -7.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2301 -8.0915 -8.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1698 -6.9696 -7.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4554 -7.0260 -8.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2093 -5.8287 -8.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5351 -5.5360 -8.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9663 -4.2518 -8.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1607 -3.5492 -8.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3505 -3.0048 -10.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1596 -2.1607 -10.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7767 -1.1439 -9.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5054 -0.4314 -9.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8834 0.2212 -8.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6506 -0.2188 -8.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8438 0.1863 -7.3176 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5296 0.0422 -6.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9734 1.3915 -7.2740 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6659 2.6933 -7.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4931 3.0671 -6.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2439 3.1421 -4.9431 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2265 4.5410 -4.6028 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8273 4.6472 -3.2546 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6712 6.0858 -2.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2765 6.2326 -1.5750 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8081 3.8931 -2.3400 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1910 2.7461 -1.9712 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9334 2.5322 -0.6187 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7267 1.4947 -0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2768 1.0833 1.0709 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2937 0.2233 1.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4353 1.0100 1.9591 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9632 0.3217 0.9043 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0793 -0.7216 0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5917 -1.9434 0.5336 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7020 -2.6310 1.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0688 -3.5141 2.0571 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8743 -3.9654 3.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0119 -4.6581 2.9491 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5553 -4.6591 1.2040 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4573 -5.7120 1.4079 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6631 -4.2478 -0.2795 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0424 -4.1046 -0.4769 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 -5.0946 -1.2605 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5921 -5.7980 -0.6224 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7979 -5.1601 -0.6326 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8198 -3.7805 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1106 -3.2207 -0.1356 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3969 -5.1229 -2.0406 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0550 -3.9533 -2.2704 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2883 -5.3441 -3.0501 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7416 -4.9320 -4.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0203 -4.6653 -2.6261 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0691 -5.0040 -3.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0848 -2.8740 -0.5005 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3209 -2.7879 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3962 -2.9618 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8563 -2.9760 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2126 -3.1103 1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0464 1.4318 0.5520 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2477 0.9550 0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3316 1.0447 1.0504 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4718 0.5866 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 0.2097 -0.9982 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7907 0.5151 0.6307 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6102 2.4960 1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7179 2.6336 2.4021 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7231 3.9806 2.7556 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4628 1.7255 3.6132 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5352 0.7622 3.7625 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6257 0.9175 4.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6663 -0.1319 4.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7215 1.9330 5.3751 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1164 1.1464 3.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4033 0.4081 4.4400 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8345 -0.8450 4.7821 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1884 1.1335 5.7912 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3926 0.6758 6.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1819 1.1245 7.9590 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1281 0.5153 6.3574 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9536 1.1883 6.8719 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8368 0.0770 7.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5058 -1.1031 7.0909 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9585 0.2516 8.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7000 2.0593 8.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9738 2.6748 8.5407 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5722 3.8366 9.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9907 3.0375 7.5339 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3057 3.0525 8.1223 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0165 4.1959 8.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3636 4.1379 9.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5593 5.3324 8.2674 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8553 2.3508 6.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5368 3.0174 5.0894 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9460 3.0201 5.4769 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2382 4.3224 4.5090 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0965 4.3123 3.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3277 3.7953 3.5627 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0175 4.6896 4.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 5.9381 4.1734 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0301 5.7086 4.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8400 6.5680 4.0302 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3853 4.4347 4.6934 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6353 6.4860 2.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3095 7.9878 2.7746 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5651 8.4246 1.4752 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3254 8.5815 3.7188 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3751 9.9963 3.6384 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6055 10.6848 3.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7133 12.1801 3.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6773 10.0405 3.6938 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 8.0545 5.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2987 9.0695 5.9566 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7983 10.3768 5.6496 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5015 8.9872 7.4319 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8655 9.1280 7.7300 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9740 7.7701 8.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7358 6.6377 7.7259 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6713 6.7815 5.2262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5768 1.9985 5.9239 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1583 0.3754 2.2244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4752 2.2801 -0.5420 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1820 3.5272 -0.6096 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9977 3.5663 -3.2736 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2629 4.6868 -4.0237 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4056 2.5060 -4.2129 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8797 1.4402 -3.4461 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0078 1.1363 -6.1916 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3873 1.3965 -6.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7197 1.9176 -7.4608 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3945 1.0658 -5.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7381 1.6261 -5.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8434 1.0949 -4.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1318 1.7484 -5.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3762 1.2173 -4.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6378 -0.2061 -4.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9079 -0.8074 -4.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3543 -1.1056 -3.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5552 -2.1690 -2.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3065 -2.4324 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0012016 (Ganglioside GT1c (d18:1/23:0))HEADER PROTEIN 19-JUL-19 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUL-19 0 HETATM 1 C UNK 0 -43.195 10.931 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -41.861 11.701 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -40.527 10.931 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -39.194 11.701 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -37.860 10.931 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -36.526 11.701 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -35.193 10.931 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -33.859 11.701 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -32.525 10.931 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -31.192 11.701 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -29.858 10.931 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -28.524 11.701 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -27.191 10.931 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -25.857 11.701 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -24.523 10.931 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -23.190 11.701 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -21.856 10.931 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -20.522 11.701 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -19.189 10.931 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -17.855 11.701 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -16.521 10.931 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -15.188 11.701 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -13.854 10.931 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -13.854 9.391 0.000 0.00 0.00 O+0 HETATM 25 N UNK 0 -12.520 11.701 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 -11.187 10.931 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -9.853 11.701 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -8.519 10.931 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -7.186 11.701 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.852 10.931 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.518 11.701 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.176 10.902 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.833 11.654 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.518 13.241 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.145 14.020 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.235 15.579 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.585 16.320 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -4.618 17.860 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.082 17.166 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -7.533 16.645 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.302 18.659 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -3.597 20.078 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -4.656 21.374 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.718 22.479 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -6.068 23.220 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.088 24.512 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -8.079 25.716 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -7.385 22.421 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -8.891 22.892 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -7.352 20.881 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -8.725 20.150 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -10.018 20.824 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -10.085 22.362 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -11.451 23.074 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -11.517 24.613 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -12.882 25.324 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -12.750 22.247 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -14.115 22.959 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -12.683 20.709 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -13.982 19.882 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -11.318 19.997 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -11.251 18.458 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -6.002 20.141 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -7.167 18.935 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -8.599 18.247 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -9.871 19.115 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -8.716 16.711 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -1.951 17.918 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -0.598 18.672 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.668 20.256 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.179 19.956 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.194 21.114 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -4.606 20.139 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -2.699 22.572 0.000 0.00 0.00 C+0 HETATM 75 N UNK 0 -3.389 23.997 0.000 0.00 0.00 N+0 HETATM 76 C UNK 0 -4.939 23.867 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -5.794 22.274 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -5.037 25.509 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -1.188 22.872 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -0.173 21.714 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -0.876 24.426 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -1.929 25.610 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 0.701 24.551 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 1.573 23.272 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 2.472 22.022 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 1.332 26.016 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 2.823 26.389 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 4.345 26.155 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 5.309 27.356 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 6.762 26.738 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 4.751 28.791 0.000 0.00 0.00 C+0 HETATM 92 N UNK 0 6.145 29.616 0.000 0.00 0.00 N+0 HETATM 93 C UNK 0 7.661 30.002 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 9.065 29.317 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 8.787 31.166 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 3.229 29.025 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 2.265 27.825 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 3.139 30.669 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 4.215 31.812 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 1.611 31.054 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 1.756 32.623 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 2.433 34.084 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 0.327 30.008 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 -1.337 29.729 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -2.847 29.429 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 -3.863 30.587 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 -5.259 29.848 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 -3.367 32.045 0.000 0.00 0.00 C+0 HETATM 109 N UNK 0 -4.861 32.773 0.000 0.00 0.00 N+0 HETATM 110 C UNK 0 -6.415 33.044 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 -7.740 32.241 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 -7.575 34.152 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 -1.857 32.345 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 -0.841 31.187 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 -1.662 33.961 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 -0.466 34.960 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 -2.185 35.533 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 -3.745 35.679 0.000 0.00 0.00 O+0 HETATM 119 C UNK 0 -2.042 37.108 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 -2.762 38.558 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 -1.780 28.153 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 -0.431 27.343 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 -3.226 27.414 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 3.523 24.814 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 4.718 24.212 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 4.555 23.556 0.000 0.00 0.00 O+0 HETATM 127 C UNK 0 0.951 19.734 0.000 0.00 0.00 C+0 HETATM 128 O UNK 0 2.255 18.453 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 2.439 19.062 0.000 0.00 0.00 O+0 HETATM 130 C UNK 0 -1.918 16.378 0.000 0.00 0.00 C+0 HETATM 131 O UNK 0 -0.589 15.523 0.000 0.00 0.00 O+0 HETATM 132 C UNK 0 -5.852 14.011 0.000 0.00 0.00 C+0 HETATM 133 O UNK 0 -7.303 14.588 0.000 0.00 0.00 O+0 HETATM 134 C UNK 0 -7.186 13.241 0.000 0.00 0.00 C+0 HETATM 135 O UNK 0 -8.519 14.011 0.000 0.00 0.00 O+0 HETATM 136 C UNK 0 -11.187 9.391 0.000 0.00 0.00 C+0 HETATM 137 O UNK 0 -9.853 8.621 0.000 0.00 0.00 O+0 HETATM 138 C UNK 0 -12.520 8.621 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 -12.520 7.081 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 -11.187 6.311 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 -11.187 4.771 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 -9.853 4.001 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 -9.853 2.461 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 -8.519 1.691 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 -8.519 0.151 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 -7.186 -0.619 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 -7.186 -2.159 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 -5.852 -2.929 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 -5.852 -4.469 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 -4.518 -5.239 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 -4.518 -6.779 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 -3.184 -7.549 0.000 0.00 0.00 C+0 HETATM 153 H UNK 0 -10.154 12.670 0.000 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.059 9.994 0.000 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.359 12.808 0.000 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.523 12.671 0.000 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.943 14.148 0.000 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.942 19.176 0.000 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.593 19.478 0.000 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.907 20.437 0.000 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.023 23.157 0.000 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.705 22.109 0.000 0.00 0.00 H+0 HETATM 163 H UNK 0 -9.498 21.565 0.000 0.00 0.00 H+0 HETATM 164 H UNK 0 -10.655 18.921 0.000 0.00 0.00 H+0 HETATM 165 H UNK 0 -12.913 23.893 0.000 0.00 0.00 H+0 HETATM 166 H UNK 0 -14.547 21.938 0.000 0.00 0.00 H+0 HETATM 167 H UNK 0 -13.439 19.043 0.000 0.00 0.00 H+0 HETATM 168 H UNK 0 -9.200 19.341 0.000 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.727 18.425 0.000 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.867 16.723 0.000 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.937 19.673 0.000 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.552 24.627 0.000 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.089 23.465 0.000 0.00 0.00 H+0 HETATM 174 H UNK 0 2.127 25.210 0.000 0.00 0.00 H+0 HETATM 175 H UNK 0 6.577 28.168 0.000 0.00 0.00 H+0 HETATM 176 H UNK 0 5.010 30.760 0.000 0.00 0.00 H+0 HETATM 177 H UNK 0 4.466 29.925 0.000 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.036 30.872 0.000 0.00 0.00 H+0 HETATM 179 H UNK 0 -5.074 31.397 0.000 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.127 33.610 0.000 0.00 0.00 H+0 HETATM 181 H UNK 0 0.027 34.264 0.000 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.223 34.564 0.000 0.00 0.00 H+0 HETATM 183 H UNK 0 -3.937 15.770 0.000 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.555 13.284 0.000 0.00 0.00 H+0 HETATM 185 H UNK 0 -8.092 12.312 0.000 0.00 0.00 H+0 HETATM 186 H UNK 0 -9.895 10.405 0.000 0.00 0.00 H+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 136 153 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 134 154 CONECT 30 29 31 CONECT 31 30 32 34 155 CONECT 32 31 33 CONECT 33 32 CONECT 34 31 35 132 156 CONECT 35 34 36 CONECT 36 35 37 130 157 CONECT 37 36 38 CONECT 38 37 39 41 158 CONECT 39 38 40 CONECT 40 39 CONECT 41 38 42 68 159 CONECT 42 41 43 CONECT 43 42 44 63 160 CONECT 44 43 45 CONECT 45 44 46 48 161 CONECT 46 45 47 CONECT 47 46 CONECT 48 45 49 50 162 CONECT 49 48 CONECT 50 48 51 63 163 CONECT 51 50 52 CONECT 52 51 53 61 164 CONECT 53 52 54 CONECT 54 53 55 57 165 CONECT 55 54 56 CONECT 56 55 CONECT 57 54 58 59 166 CONECT 58 57 CONECT 59 57 60 61 167 CONECT 60 59 CONECT 61 59 52 62 168 CONECT 62 61 CONECT 63 50 43 64 169 CONECT 64 63 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 CONECT 68 41 69 130 170 CONECT 69 68 70 CONECT 70 69 71 80 127 CONECT 71 70 72 CONECT 72 71 73 74 171 CONECT 73 72 CONECT 74 72 75 79 172 CONECT 75 74 76 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 CONECT 79 74 80 81 CONECT 80 79 70 CONECT 81 79 82 83 173 CONECT 82 81 CONECT 83 81 84 86 174 CONECT 84 83 85 CONECT 85 84 CONECT 86 83 87 CONECT 87 86 88 97 124 CONECT 88 87 89 CONECT 89 88 90 91 175 CONECT 90 89 CONECT 91 89 92 96 176 CONECT 92 91 93 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 CONECT 96 91 97 98 CONECT 97 96 87 CONECT 98 96 99 100 177 CONECT 99 98 CONECT 100 98 101 103 178 CONECT 101 100 102 CONECT 102 101 CONECT 103 100 104 CONECT 104 103 105 114 121 CONECT 105 104 106 CONECT 106 105 107 108 179 CONECT 107 106 CONECT 108 106 109 113 180 CONECT 109 108 110 CONECT 110 109 111 112 CONECT 111 110 CONECT 112 110 CONECT 113 108 114 115 CONECT 114 113 104 CONECT 115 113 116 117 181 CONECT 116 115 CONECT 117 115 118 119 182 CONECT 118 117 CONECT 119 117 120 CONECT 120 119 CONECT 121 104 122 123 CONECT 122 121 CONECT 123 121 CONECT 124 87 125 126 CONECT 125 124 CONECT 126 124 CONECT 127 70 128 129 CONECT 128 127 CONECT 129 127 CONECT 130 68 36 131 183 CONECT 131 130 CONECT 132 34 133 134 184 CONECT 133 132 CONECT 134 132 29 135 185 CONECT 135 134 CONECT 136 26 137 138 186 CONECT 137 136 CONECT 138 136 139 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 145 144 146 CONECT 146 145 147 CONECT 147 146 148 CONECT 148 147 149 CONECT 149 148 150 CONECT 150 149 151 CONECT 151 150 152 CONECT 152 151 CONECT 153 26 CONECT 154 29 CONECT 155 31 CONECT 156 34 CONECT 157 36 CONECT 158 38 CONECT 159 41 CONECT 160 43 CONECT 161 45 CONECT 162 48 CONECT 163 50 CONECT 164 52 CONECT 165 54 CONECT 166 57 CONECT 167 59 CONECT 168 61 CONECT 169 63 CONECT 170 68 CONECT 171 72 CONECT 172 74 CONECT 173 81 CONECT 174 83 CONECT 175 89 CONECT 176 91 CONECT 177 98 CONECT 178 100 CONECT 179 106 CONECT 180 108 CONECT 181 115 CONECT 182 117 CONECT 183 130 CONECT 184 132 CONECT 185 134 CONECT 186 136 MASTER 0 0 0 0 0 0 0 0 186 0 384 0 END 3D PDB for HMDB0012016 (Ganglioside GT1c (d18:1/23:0))COMPND HMDB0012016 HETATM 1 C1 UNL 1 -1.001 -8.956 -7.328 1.00 0.00 C HETATM 2 C2 UNL 1 -0.001 -7.874 -7.137 1.00 0.00 C HETATM 3 C3 UNL 1 1.230 -8.092 -8.046 1.00 0.00 C HETATM 4 C4 UNL 1 2.170 -6.970 -7.799 1.00 0.00 C HETATM 5 C5 UNL 1 3.455 -7.026 -8.652 1.00 0.00 C HETATM 6 C6 UNL 1 4.209 -5.829 -8.258 1.00 0.00 C HETATM 7 C7 UNL 1 5.535 -5.536 -8.942 1.00 0.00 C HETATM 8 C8 UNL 1 5.966 -4.252 -8.275 1.00 0.00 C HETATM 9 C9 UNL 1 7.161 -3.549 -8.641 1.00 0.00 C HETATM 10 C10 UNL 1 7.350 -3.005 -10.028 1.00 0.00 C HETATM 11 C11 UNL 1 6.160 -2.161 -10.456 1.00 0.00 C HETATM 12 C12 UNL 1 5.777 -1.144 -9.432 1.00 0.00 C HETATM 13 C13 UNL 1 4.505 -0.431 -9.941 1.00 0.00 C HETATM 14 C14 UNL 1 3.883 0.221 -8.719 1.00 0.00 C HETATM 15 C15 UNL 1 2.651 -0.219 -8.404 1.00 0.00 C HETATM 16 C16 UNL 1 1.844 0.186 -7.318 1.00 0.00 C HETATM 17 O1 UNL 1 2.530 0.042 -6.064 1.00 0.00 O HETATM 18 C17 UNL 1 0.973 1.392 -7.274 1.00 0.00 C HETATM 19 C18 UNL 1 1.666 2.693 -7.214 1.00 0.00 C HETATM 20 O2 UNL 1 2.493 3.067 -6.263 1.00 0.00 O HETATM 21 C19 UNL 1 2.244 3.142 -4.943 1.00 0.00 C HETATM 22 O3 UNL 1 2.227 4.541 -4.603 1.00 0.00 O HETATM 23 C20 UNL 1 1.827 4.647 -3.255 1.00 0.00 C HETATM 24 C21 UNL 1 1.671 6.086 -2.922 1.00 0.00 C HETATM 25 O4 UNL 1 1.277 6.233 -1.575 1.00 0.00 O HETATM 26 C22 UNL 1 2.808 3.893 -2.340 1.00 0.00 C HETATM 27 O5 UNL 1 2.191 2.746 -1.971 1.00 0.00 O HETATM 28 C23 UNL 1 1.933 2.532 -0.619 1.00 0.00 C HETATM 29 O6 UNL 1 2.727 1.495 -0.152 1.00 0.00 O HETATM 30 C24 UNL 1 2.277 1.083 1.071 1.00 0.00 C HETATM 31 C25 UNL 1 3.294 0.223 1.796 1.00 0.00 C HETATM 32 O7 UNL 1 4.435 1.010 1.959 1.00 0.00 O HETATM 33 C26 UNL 1 0.963 0.322 0.904 1.00 0.00 C HETATM 34 O8 UNL 1 1.079 -0.722 0.058 1.00 0.00 O HETATM 35 C27 UNL 1 0.592 -1.943 0.534 1.00 0.00 C HETATM 36 O9 UNL 1 1.702 -2.631 1.178 1.00 0.00 O HETATM 37 C28 UNL 1 1.069 -3.514 2.057 1.00 0.00 C HETATM 38 C29 UNL 1 1.874 -3.965 3.225 1.00 0.00 C HETATM 39 O10 UNL 1 3.012 -4.658 2.949 1.00 0.00 O HETATM 40 C30 UNL 1 0.555 -4.659 1.204 1.00 0.00 C HETATM 41 O11 UNL 1 1.457 -5.712 1.408 1.00 0.00 O HETATM 42 C31 UNL 1 0.663 -4.248 -0.280 1.00 0.00 C HETATM 43 O12 UNL 1 2.042 -4.105 -0.477 1.00 0.00 O HETATM 44 C32 UNL 1 2.620 -5.095 -1.261 1.00 0.00 C HETATM 45 O13 UNL 1 3.592 -5.798 -0.622 1.00 0.00 O HETATM 46 C33 UNL 1 4.798 -5.160 -0.633 1.00 0.00 C HETATM 47 C34 UNL 1 4.820 -3.780 -0.074 1.00 0.00 C HETATM 48 O14 UNL 1 6.111 -3.221 -0.136 1.00 0.00 O HETATM 49 C35 UNL 1 5.397 -5.123 -2.041 1.00 0.00 C HETATM 50 O15 UNL 1 6.055 -3.953 -2.270 1.00 0.00 O HETATM 51 C36 UNL 1 4.288 -5.344 -3.050 1.00 0.00 C HETATM 52 O16 UNL 1 4.742 -4.932 -4.296 1.00 0.00 O HETATM 53 C37 UNL 1 3.020 -4.665 -2.626 1.00 0.00 C HETATM 54 O17 UNL 1 2.069 -5.004 -3.620 1.00 0.00 O HETATM 55 C38 UNL 1 0.085 -2.874 -0.501 1.00 0.00 C HETATM 56 C39 UNL 1 -1.321 -2.788 -0.914 1.00 0.00 C HETATM 57 C40 UNL 1 -2.396 -2.962 0.035 1.00 0.00 C HETATM 58 C41 UNL 1 -3.856 -2.976 -0.377 1.00 0.00 C HETATM 59 O18 UNL 1 -2.213 -3.110 1.228 1.00 0.00 O HETATM 60 C42 UNL 1 -0.046 1.432 0.552 1.00 0.00 C HETATM 61 O19 UNL 1 -1.248 0.955 0.205 1.00 0.00 O HETATM 62 C43 UNL 1 -2.332 1.045 1.050 1.00 0.00 C HETATM 63 C44 UNL 1 -3.472 0.587 0.215 1.00 0.00 C HETATM 64 O20 UNL 1 -3.335 0.210 -0.998 1.00 0.00 O HETATM 65 O21 UNL 1 -4.791 0.515 0.631 1.00 0.00 O HETATM 66 C45 UNL 1 -2.610 2.496 1.369 1.00 0.00 C HETATM 67 C46 UNL 1 -3.718 2.634 2.402 1.00 0.00 C HETATM 68 O22 UNL 1 -3.723 3.981 2.756 1.00 0.00 O HETATM 69 C47 UNL 1 -3.463 1.725 3.613 1.00 0.00 C HETATM 70 N1 UNL 1 -4.535 0.762 3.762 1.00 0.00 N HETATM 71 C48 UNL 1 -5.626 0.918 4.652 1.00 0.00 C HETATM 72 C49 UNL 1 -6.666 -0.132 4.731 1.00 0.00 C HETATM 73 O23 UNL 1 -5.722 1.933 5.375 1.00 0.00 O HETATM 74 C50 UNL 1 -2.116 1.146 3.398 1.00 0.00 C HETATM 75 C51 UNL 1 -1.403 0.408 4.440 1.00 0.00 C HETATM 76 O24 UNL 1 -1.834 -0.845 4.782 1.00 0.00 O HETATM 77 C52 UNL 1 -1.188 1.133 5.791 1.00 0.00 C HETATM 78 C53 UNL 1 -2.393 0.676 6.689 1.00 0.00 C HETATM 79 O25 UNL 1 -2.182 1.124 7.959 1.00 0.00 O HETATM 80 O26 UNL 1 -0.128 0.515 6.357 1.00 0.00 O HETATM 81 C54 UNL 1 0.954 1.188 6.872 1.00 0.00 C HETATM 82 C55 UNL 1 1.837 0.077 7.375 1.00 0.00 C HETATM 83 O27 UNL 1 1.506 -1.103 7.091 1.00 0.00 O HETATM 84 O28 UNL 1 2.958 0.252 8.116 1.00 0.00 O HETATM 85 C56 UNL 1 0.700 2.059 8.068 1.00 0.00 C HETATM 86 C57 UNL 1 1.974 2.675 8.541 1.00 0.00 C HETATM 87 O29 UNL 1 1.572 3.837 9.275 1.00 0.00 O HETATM 88 C58 UNL 1 2.991 3.038 7.534 1.00 0.00 C HETATM 89 N2 UNL 1 4.306 3.052 8.122 1.00 0.00 N HETATM 90 C59 UNL 1 5.016 4.196 8.458 1.00 0.00 C HETATM 91 C60 UNL 1 6.364 4.138 9.071 1.00 0.00 C HETATM 92 O30 UNL 1 4.559 5.332 8.267 1.00 0.00 O HETATM 93 C61 UNL 1 2.855 2.351 6.211 1.00 0.00 C HETATM 94 C62 UNL 1 3.537 3.017 5.089 1.00 0.00 C HETATM 95 O31 UNL 1 4.946 3.020 5.477 1.00 0.00 O HETATM 96 C63 UNL 1 3.238 4.322 4.509 1.00 0.00 C HETATM 97 C64 UNL 1 4.096 4.312 3.137 1.00 0.00 C HETATM 98 O32 UNL 1 5.328 3.795 3.563 1.00 0.00 O HETATM 99 O33 UNL 1 2.018 4.690 4.254 1.00 0.00 O HETATM 100 C65 UNL 1 1.522 5.938 4.173 1.00 0.00 C HETATM 101 C66 UNL 1 -0.030 5.709 4.280 1.00 0.00 C HETATM 102 O34 UNL 1 -0.840 6.568 4.030 1.00 0.00 O HETATM 103 O35 UNL 1 -0.385 4.435 4.693 1.00 0.00 O HETATM 104 C67 UNL 1 1.635 6.486 2.790 1.00 0.00 C HETATM 105 C68 UNL 1 1.310 7.988 2.775 1.00 0.00 C HETATM 106 O36 UNL 1 1.565 8.425 1.475 1.00 0.00 O HETATM 107 C69 UNL 1 2.325 8.582 3.719 1.00 0.00 C HETATM 108 N3 UNL 1 2.375 9.996 3.638 1.00 0.00 N HETATM 109 C70 UNL 1 3.605 10.685 3.636 1.00 0.00 C HETATM 110 C71 UNL 1 3.713 12.180 3.573 1.00 0.00 C HETATM 111 O37 UNL 1 4.677 10.041 3.694 1.00 0.00 O HETATM 112 C72 UNL 1 2.044 8.054 5.110 1.00 0.00 C HETATM 113 C73 UNL 1 1.299 9.070 5.957 1.00 0.00 C HETATM 114 O38 UNL 1 1.798 10.377 5.650 1.00 0.00 O HETATM 115 C74 UNL 1 1.501 8.987 7.432 1.00 0.00 C HETATM 116 O39 UNL 1 2.866 9.128 7.730 1.00 0.00 O HETATM 117 C75 UNL 1 0.974 7.770 8.104 1.00 0.00 C HETATM 118 O40 UNL 1 1.736 6.638 7.726 1.00 0.00 O HETATM 119 O41 UNL 1 1.671 6.782 5.226 1.00 0.00 O HETATM 120 O42 UNL 1 1.577 1.998 5.924 1.00 0.00 O HETATM 121 O43 UNL 1 -2.158 0.375 2.224 1.00 0.00 O HETATM 122 C76 UNL 1 0.475 2.280 -0.542 1.00 0.00 C HETATM 123 O44 UNL 1 -0.182 3.527 -0.610 1.00 0.00 O HETATM 124 C77 UNL 1 3.998 3.566 -3.274 1.00 0.00 C HETATM 125 O45 UNL 1 4.263 4.687 -4.024 1.00 0.00 O HETATM 126 C78 UNL 1 3.406 2.506 -4.213 1.00 0.00 C HETATM 127 O46 UNL 1 2.880 1.440 -3.446 1.00 0.00 O HETATM 128 N4 UNL 1 -0.008 1.136 -6.192 1.00 0.00 N HETATM 129 C79 UNL 1 -1.387 1.397 -6.356 1.00 0.00 C HETATM 130 O47 UNL 1 -1.720 1.918 -7.461 1.00 0.00 O HETATM 131 C80 UNL 1 -2.394 1.066 -5.309 1.00 0.00 C HETATM 132 C81 UNL 1 -3.738 1.626 -5.634 1.00 0.00 C HETATM 133 C82 UNL 1 -4.843 1.095 -4.702 1.00 0.00 C HETATM 134 C83 UNL 1 -6.132 1.748 -5.031 1.00 0.00 C HETATM 135 C84 UNL 1 -7.376 1.217 -4.392 1.00 0.00 C HETATM 136 C85 UNL 1 -7.638 -0.206 -4.852 1.00 0.00 C HETATM 137 C86 UNL 1 -8.908 -0.807 -4.470 1.00 0.00 C HETATM 138 C87 UNL 1 -9.354 -1.106 -3.131 1.00 0.00 C HETATM 139 C88 UNL 1 -8.555 -2.169 -2.358 1.00 0.00 C HETATM 140 C89 UNL 1 -9.306 -2.432 -1.082 1.00 0.00 C HETATM 141 C90 UNL 1 -8.740 -3.553 -0.249 1.00 0.00 C HETATM 142 C91 UNL 1 -9.728 -3.749 0.898 1.00 0.00 C HETATM 143 C92 UNL 1 -9.514 -4.832 1.809 1.00 0.00 C HETATM 144 C93 UNL 1 -8.286 -4.876 2.701 1.00 0.00 C HETATM 145 C94 UNL 1 -8.446 -6.165 3.496 1.00 0.00 C HETATM 146 C95 UNL 1 -7.491 -6.505 4.526 1.00 0.00 C HETATM 147 C96 UNL 1 -6.039 -6.653 4.196 1.00 0.00 C HETATM 148 C97 UNL 1 -5.285 -7.139 5.443 1.00 0.00 C HETATM 149 C98 UNL 1 -3.826 -7.307 5.249 1.00 0.00 C HETATM 150 C99 UNL 1 -3.128 -5.993 4.937 1.00 0.00 C HETATM 151 CA0 UNL 1 -3.318 -5.033 6.102 1.00 0.00 C HETATM 152 CA1 UNL 1 -2.620 -3.751 5.749 1.00 0.00 C HETATM 153 H1 UNL 1 -1.015 -9.364 -8.347 1.00 0.00 H HETATM 154 H2 UNL 1 -2.020 -8.485 -7.189 1.00 0.00 H HETATM 155 H3 UNL 1 -0.920 -9.722 -6.522 1.00 0.00 H HETATM 156 H4 UNL 1 0.302 -7.820 -6.074 1.00 0.00 H HETATM 157 H5 UNL 1 -0.461 -6.883 -7.372 1.00 0.00 H HETATM 158 H6 UNL 1 1.632 -9.083 -7.843 1.00 0.00 H HETATM 159 H7 UNL 1 0.837 -8.002 -9.084 1.00 0.00 H HETATM 160 H8 UNL 1 1.725 -5.960 -8.007 1.00 0.00 H HETATM 161 H9 UNL 1 2.446 -6.934 -6.724 1.00 0.00 H HETATM 162 H10 UNL 1 3.964 -7.975 -8.375 1.00 0.00 H HETATM 163 H11 UNL 1 3.212 -7.093 -9.712 1.00 0.00 H HETATM 164 H12 UNL 1 3.576 -4.889 -8.261 1.00 0.00 H HETATM 165 H13 UNL 1 4.476 -5.928 -7.162 1.00 0.00 H HETATM 166 H14 UNL 1 5.494 -5.508 -10.026 1.00 0.00 H HETATM 167 H15 UNL 1 6.221 -6.387 -8.678 1.00 0.00 H HETATM 168 H16 UNL 1 5.044 -3.587 -8.144 1.00 0.00 H HETATM 169 H17 UNL 1 6.099 -4.583 -7.169 1.00 0.00 H HETATM 170 H18 UNL 1 7.407 -2.731 -7.880 1.00 0.00 H HETATM 171 H19 UNL 1 8.051 -4.253 -8.487 1.00 0.00 H HETATM 172 H20 UNL 1 8.228 -2.329 -10.023 1.00 0.00 H HETATM 173 H21 UNL 1 7.544 -3.794 -10.774 1.00 0.00 H HETATM 174 H22 UNL 1 6.528 -1.594 -11.354 1.00 0.00 H HETATM 175 H23 UNL 1 5.319 -2.775 -10.809 1.00 0.00 H HETATM 176 H24 UNL 1 5.722 -1.446 -8.404 1.00 0.00 H HETATM 177 H25 UNL 1 6.617 -0.370 -9.464 1.00 0.00 H HETATM 178 H26 UNL 1 3.809 -1.131 -10.392 1.00 0.00 H HETATM 179 H27 UNL 1 4.812 0.345 -10.628 1.00 0.00 H HETATM 180 H28 UNL 1 4.365 0.951 -8.170 1.00 0.00 H HETATM 181 H29 UNL 1 2.249 -0.985 -9.116 1.00 0.00 H HETATM 182 H30 UNL 1 1.072 -0.709 -7.156 1.00 0.00 H HETATM 183 H31 UNL 1 2.979 -0.841 -6.087 1.00 0.00 H HETATM 184 H32 UNL 1 0.317 1.414 -8.196 1.00 0.00 H HETATM 185 H33 UNL 1 2.237 2.819 -8.222 1.00 0.00 H HETATM 186 H34 UNL 1 0.836 3.483 -7.410 1.00 0.00 H HETATM 187 H35 UNL 1 1.246 2.757 -4.650 1.00 0.00 H HETATM 188 H36 UNL 1 0.817 4.168 -3.213 1.00 0.00 H HETATM 189 H37 UNL 1 0.800 6.481 -3.513 1.00 0.00 H HETATM 190 H38 UNL 1 2.546 6.713 -3.154 1.00 0.00 H HETATM 191 H39 UNL 1 1.698 7.083 -1.250 1.00 0.00 H HETATM 192 H40 UNL 1 3.113 4.561 -1.550 1.00 0.00 H HETATM 193 H41 UNL 1 2.216 3.428 -0.048 1.00 0.00 H HETATM 194 H42 UNL 1 2.063 1.953 1.703 1.00 0.00 H HETATM 195 H43 UNL 1 2.896 -0.017 2.780 1.00 0.00 H HETATM 196 H44 UNL 1 3.608 -0.641 1.181 1.00 0.00 H HETATM 197 H45 UNL 1 5.127 0.575 2.483 1.00 0.00 H HETATM 198 H46 UNL 1 0.673 -0.080 1.902 1.00 0.00 H HETATM 199 H47 UNL 1 -0.073 -1.825 1.389 1.00 0.00 H HETATM 200 H48 UNL 1 0.156 -2.988 2.455 1.00 0.00 H HETATM 201 H49 UNL 1 1.246 -4.632 3.889 1.00 0.00 H HETATM 202 H50 UNL 1 2.126 -3.064 3.843 1.00 0.00 H HETATM 203 H51 UNL 1 3.775 -4.499 3.543 1.00 0.00 H HETATM 204 H52 UNL 1 -0.418 -5.028 1.490 1.00 0.00 H HETATM 205 H53 UNL 1 1.125 -6.380 2.053 1.00 0.00 H HETATM 206 H54 UNL 1 0.204 -5.063 -0.829 1.00 0.00 H HETATM 207 H55 UNL 1 1.751 -5.820 -1.450 1.00 0.00 H HETATM 208 H56 UNL 1 5.520 -5.765 -0.013 1.00 0.00 H HETATM 209 H57 UNL 1 4.155 -3.083 -0.594 1.00 0.00 H HETATM 210 H58 UNL 1 4.583 -3.782 1.015 1.00 0.00 H HETATM 211 H59 UNL 1 6.670 -3.521 0.638 1.00 0.00 H HETATM 212 H60 UNL 1 6.094 -5.972 -2.119 1.00 0.00 H HETATM 213 H61 UNL 1 7.012 -3.929 -2.126 1.00 0.00 H HETATM 214 H62 UNL 1 4.085 -6.444 -3.106 1.00 0.00 H HETATM 215 H63 UNL 1 5.210 -5.725 -4.710 1.00 0.00 H HETATM 216 H64 UNL 1 3.221 -3.558 -2.711 1.00 0.00 H HETATM 217 H65 UNL 1 1.968 -5.977 -3.703 1.00 0.00 H HETATM 218 H66 UNL 1 0.636 -2.579 -1.520 1.00 0.00 H HETATM 219 H67 UNL 1 -1.461 -1.749 -1.370 1.00 0.00 H HETATM 220 H68 UNL 1 -1.442 -3.436 -1.835 1.00 0.00 H HETATM 221 H69 UNL 1 -4.173 -4.039 -0.591 1.00 0.00 H HETATM 222 H70 UNL 1 -4.009 -2.422 -1.308 1.00 0.00 H HETATM 223 H71 UNL 1 -4.510 -2.595 0.419 1.00 0.00 H HETATM 224 H72 UNL 1 -0.035 2.050 1.496 1.00 0.00 H HETATM 225 H73 UNL 1 -5.530 0.855 0.065 1.00 0.00 H HETATM 226 H74 UNL 1 -3.048 2.923 0.414 1.00 0.00 H HETATM 227 H75 UNL 1 -1.747 3.112 1.578 1.00 0.00 H HETATM 228 H76 UNL 1 -4.710 2.391 2.015 1.00 0.00 H HETATM 229 H77 UNL 1 -4.427 4.252 3.361 1.00 0.00 H HETATM 230 H78 UNL 1 -3.556 2.428 4.474 1.00 0.00 H HETATM 231 H79 UNL 1 -4.514 -0.117 3.198 1.00 0.00 H HETATM 232 H80 UNL 1 -7.624 0.172 4.246 1.00 0.00 H HETATM 233 H81 UNL 1 -6.353 -1.076 4.238 1.00 0.00 H HETATM 234 H82 UNL 1 -6.928 -0.396 5.785 1.00 0.00 H HETATM 235 H83 UNL 1 -1.459 2.085 3.222 1.00 0.00 H HETATM 236 H84 UNL 1 -0.311 0.227 4.102 1.00 0.00 H HETATM 237 H85 UNL 1 -1.371 -1.592 4.312 1.00 0.00 H HETATM 238 H86 UNL 1 -1.226 2.195 5.724 1.00 0.00 H HETATM 239 H87 UNL 1 -2.303 -0.427 6.719 1.00 0.00 H HETATM 240 H88 UNL 1 -3.332 1.047 6.327 1.00 0.00 H HETATM 241 H89 UNL 1 -3.030 1.364 8.434 1.00 0.00 H HETATM 242 H90 UNL 1 3.648 -0.465 8.316 1.00 0.00 H HETATM 243 H91 UNL 1 0.276 1.420 8.886 1.00 0.00 H HETATM 244 H92 UNL 1 0.003 2.910 7.813 1.00 0.00 H HETATM 245 H93 UNL 1 2.374 2.026 9.371 1.00 0.00 H HETATM 246 H94 UNL 1 2.377 4.338 9.569 1.00 0.00 H HETATM 247 H95 UNL 1 2.799 4.145 7.300 1.00 0.00 H HETATM 248 H96 UNL 1 4.768 2.137 8.307 1.00 0.00 H HETATM 249 H97 UNL 1 7.044 3.411 8.645 1.00 0.00 H HETATM 250 H98 UNL 1 6.346 3.977 10.171 1.00 0.00 H HETATM 251 H99 UNL 1 6.879 5.140 8.957 1.00 0.00 H HETATM 252 HA0 UNL 1 3.415 1.355 6.312 1.00 0.00 H HETATM 253 HA1 UNL 1 3.567 2.272 4.221 1.00 0.00 H HETATM 254 HA2 UNL 1 5.208 2.102 5.660 1.00 0.00 H HETATM 255 HA3 UNL 1 3.824 5.150 4.989 1.00 0.00 H HETATM 256 HA4 UNL 1 4.339 5.338 2.887 1.00 0.00 H HETATM 257 HA5 UNL 1 3.659 3.652 2.438 1.00 0.00 H HETATM 258 HA6 UNL 1 5.927 4.472 3.932 1.00 0.00 H HETATM 259 HA7 UNL 1 -0.028 4.108 5.605 1.00 0.00 H HETATM 260 HA8 UNL 1 2.619 6.404 2.366 1.00 0.00 H HETATM 261 HA9 UNL 1 0.842 6.041 2.127 1.00 0.00 H HETATM 262 HB0 UNL 1 0.283 8.228 2.992 1.00 0.00 H HETATM 263 HB1 UNL 1 1.916 9.345 1.432 1.00 0.00 H HETATM 264 HB2 UNL 1 3.318 8.118 3.431 1.00 0.00 H HETATM 265 HB3 UNL 1 1.495 10.543 3.539 1.00 0.00 H HETATM 266 HB4 UNL 1 3.726 12.548 2.538 1.00 0.00 H HETATM 267 HB5 UNL 1 4.647 12.489 4.049 1.00 0.00 H HETATM 268 HB6 UNL 1 2.830 12.656 4.067 1.00 0.00 H HETATM 269 HB7 UNL 1 3.100 8.084 5.582 1.00 0.00 H HETATM 270 HB8 UNL 1 0.239 9.137 5.740 1.00 0.00 H HETATM 271 HB9 UNL 1 1.180 11.043 6.028 1.00 0.00 H HETATM 272 HC0 UNL 1 0.963 9.914 7.840 1.00 0.00 H HETATM 273 HC1 UNL 1 3.295 9.687 7.059 1.00 0.00 H HETATM 274 HC2 UNL 1 1.208 7.885 9.209 1.00 0.00 H HETATM 275 HC3 UNL 1 -0.094 7.560 7.962 1.00 0.00 H HETATM 276 HC4 UNL 1 2.678 7.028 7.702 1.00 0.00 H HETATM 277 HC5 UNL 1 0.139 1.772 -1.507 1.00 0.00 H HETATM 278 HC6 UNL 1 -1.104 3.440 -0.994 1.00 0.00 H HETATM 279 HC7 UNL 1 4.839 3.185 -2.706 1.00 0.00 H HETATM 280 HC8 UNL 1 5.024 4.614 -4.624 1.00 0.00 H HETATM 281 HC9 UNL 1 4.171 2.083 -4.882 1.00 0.00 H HETATM 282 HD0 UNL 1 1.930 1.265 -3.675 1.00 0.00 H HETATM 283 HD1 UNL 1 0.338 0.737 -5.312 1.00 0.00 H HETATM 284 HD2 UNL 1 -2.464 -0.054 -5.280 1.00 0.00 H HETATM 285 HD3 UNL 1 -2.019 1.367 -4.320 1.00 0.00 H HETATM 286 HD4 UNL 1 -3.684 2.737 -5.567 1.00 0.00 H HETATM 287 HD5 UNL 1 -3.974 1.410 -6.701 1.00 0.00 H HETATM 288 HD6 UNL 1 -4.514 1.332 -3.671 1.00 0.00 H HETATM 289 HD7 UNL 1 -4.897 0.003 -4.880 1.00 0.00 H HETATM 290 HD8 UNL 1 -6.017 2.842 -4.742 1.00 0.00 H HETATM 291 HD9 UNL 1 -6.249 1.807 -6.156 1.00 0.00 H HETATM 292 HE0 UNL 1 -7.213 1.218 -3.288 1.00 0.00 H HETATM 293 HE1 UNL 1 -8.235 1.883 -4.584 1.00 0.00 H HETATM 294 HE2 UNL 1 -6.753 -0.828 -4.599 1.00 0.00 H HETATM 295 HE3 UNL 1 -7.619 -0.139 -5.987 1.00 0.00 H HETATM 296 HE4 UNL 1 -9.727 -0.095 -4.923 1.00 0.00 H HETATM 297 HE5 UNL 1 -9.149 -1.719 -5.146 1.00 0.00 H HETATM 298 HE6 UNL 1 -10.413 -1.504 -3.179 1.00 0.00 H HETATM 299 HE7 UNL 1 -9.443 -0.182 -2.496 1.00 0.00 H HETATM 300 HE8 UNL 1 -8.550 -3.072 -3.002 1.00 0.00 H HETATM 301 HE9 UNL 1 -7.537 -1.822 -2.154 1.00 0.00 H HETATM 302 HF0 UNL 1 -10.346 -2.760 -1.390 1.00 0.00 H HETATM 303 HF1 UNL 1 -9.475 -1.500 -0.505 1.00 0.00 H HETATM 304 HF2 UNL 1 -8.768 -4.482 -0.843 1.00 0.00 H HETATM 305 HF3 UNL 1 -7.725 -3.356 0.099 1.00 0.00 H HETATM 306 HF4 UNL 1 -10.716 -3.905 0.370 1.00 0.00 H HETATM 307 HF5 UNL 1 -9.879 -2.776 1.435 1.00 0.00 H HETATM 308 HF6 UNL 1 -9.441 -5.815 1.216 1.00 0.00 H HETATM 309 HF7 UNL 1 -10.406 -4.954 2.499 1.00 0.00 H HETATM 310 HF8 UNL 1 -8.203 -4.026 3.379 1.00 0.00 H HETATM 311 HF9 UNL 1 -7.407 -5.031 2.036 1.00 0.00 H HETATM 312 HG0 UNL 1 -8.517 -7.038 2.768 1.00 0.00 H HETATM 313 HG1 UNL 1 -9.477 -6.130 3.946 1.00 0.00 H HETATM 314 HG2 UNL 1 -7.610 -5.865 5.461 1.00 0.00 H HETATM 315 HG3 UNL 1 -7.795 -7.531 4.938 1.00 0.00 H HETATM 316 HG4 UNL 1 -5.640 -5.643 3.969 1.00 0.00 H HETATM 317 HG5 UNL 1 -5.826 -7.376 3.414 1.00 0.00 H HETATM 318 HG6 UNL 1 -5.715 -8.153 5.685 1.00 0.00 H HETATM 319 HG7 UNL 1 -5.504 -6.513 6.314 1.00 0.00 H HETATM 320 HG8 UNL 1 -3.569 -8.015 4.455 1.00 0.00 H HETATM 321 HG9 UNL 1 -3.392 -7.682 6.201 1.00 0.00 H HETATM 322 HH0 UNL 1 -2.036 -6.184 4.857 1.00 0.00 H HETATM 323 HH1 UNL 1 -3.471 -5.583 3.986 1.00 0.00 H HETATM 324 HH2 UNL 1 -2.795 -5.470 6.987 1.00 0.00 H HETATM 325 HH3 UNL 1 -4.377 -4.815 6.306 1.00 0.00 H HETATM 326 HH4 UNL 1 -1.806 -3.953 5.025 1.00 0.00 H HETATM 327 HH5 UNL 1 -3.370 -3.088 5.242 1.00 0.00 H HETATM 328 HH6 UNL 1 -2.236 -3.207 6.642 1.00 0.00 H CONECT 1 2 153 154 155 CONECT 2 3 156 157 CONECT 3 4 158 159 CONECT 4 5 160 161 CONECT 5 6 162 163 CONECT 6 7 164 165 CONECT 7 8 166 167 CONECT 8 9 168 169 CONECT 9 10 170 171 CONECT 10 11 172 173 CONECT 11 12 174 175 CONECT 12 13 176 177 CONECT 13 14 178 179 CONECT 14 15 15 180 CONECT 15 16 181 CONECT 16 17 18 182 CONECT 17 183 CONECT 18 19 128 184 CONECT 19 20 185 186 CONECT 20 21 CONECT 21 22 126 187 CONECT 22 23 CONECT 23 24 26 188 CONECT 24 25 189 190 CONECT 25 191 CONECT 26 27 124 192 CONECT 27 28 CONECT 28 29 122 193 CONECT 29 30 CONECT 30 31 33 194 CONECT 31 32 195 196 CONECT 32 197 CONECT 33 34 60 198 CONECT 34 35 CONECT 35 36 55 199 CONECT 36 37 CONECT 37 38 40 200 CONECT 38 39 201 202 CONECT 39 203 CONECT 40 41 42 204 CONECT 41 205 CONECT 42 43 55 206 CONECT 43 44 CONECT 44 45 53 207 CONECT 45 46 CONECT 46 47 49 208 CONECT 47 48 209 210 CONECT 48 211 CONECT 49 50 51 212 CONECT 50 213 CONECT 51 52 53 214 CONECT 52 215 CONECT 53 54 216 CONECT 54 217 CONECT 55 56 218 CONECT 56 57 219 220 CONECT 57 58 59 59 CONECT 58 221 222 223 CONECT 60 61 122 224 CONECT 61 62 CONECT 62 63 66 121 CONECT 63 64 64 65 CONECT 65 225 CONECT 66 67 226 227 CONECT 67 68 69 228 CONECT 68 229 CONECT 69 70 74 230 CONECT 70 71 231 CONECT 71 72 73 73 CONECT 72 232 233 234 CONECT 74 75 121 235 CONECT 75 76 77 236 CONECT 76 237 CONECT 77 78 80 238 CONECT 78 79 239 240 CONECT 79 241 CONECT 80 81 CONECT 81 82 85 120 CONECT 82 83 83 84 CONECT 84 242 CONECT 85 86 243 244 CONECT 86 87 88 245 CONECT 87 246 CONECT 88 89 93 247 CONECT 89 90 248 CONECT 90 91 92 92 CONECT 91 249 250 251 CONECT 93 94 120 252 CONECT 94 95 96 253 CONECT 95 254 CONECT 96 97 99 255 CONECT 97 98 256 257 CONECT 98 258 CONECT 99 100 CONECT 100 101 104 119 CONECT 101 102 102 103 CONECT 103 259 CONECT 104 105 260 261 CONECT 105 106 107 262 CONECT 106 263 CONECT 107 108 112 264 CONECT 108 109 265 CONECT 109 110 111 111 CONECT 110 266 267 268 CONECT 112 113 119 269 CONECT 113 114 115 270 CONECT 114 271 CONECT 115 116 117 272 CONECT 116 273 CONECT 117 118 274 275 CONECT 118 276 CONECT 122 123 277 CONECT 123 278 CONECT 124 125 126 279 CONECT 125 280 CONECT 126 127 281 CONECT 127 282 CONECT 128 129 283 CONECT 129 130 130 131 CONECT 131 132 284 285 CONECT 132 133 286 287 CONECT 133 134 288 289 CONECT 134 135 290 291 CONECT 135 136 292 293 CONECT 136 137 294 295 CONECT 137 138 296 297 CONECT 138 139 298 299 CONECT 139 140 300 301 CONECT 140 141 302 303 CONECT 141 142 304 305 CONECT 142 143 306 307 CONECT 143 144 308 309 CONECT 144 145 310 311 CONECT 145 146 312 313 CONECT 146 147 314 315 CONECT 147 148 316 317 CONECT 148 149 318 319 CONECT 149 150 320 321 CONECT 150 151 322 323 CONECT 151 152 324 325 CONECT 152 326 327 328 END SMILES for HMDB0012016 (Ganglioside GT1c (d18:1/23:0))[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O INCHI for HMDB0012016 (Ganglioside GT1c (d18:1/23:0))InChI=1S/C101H176N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-71(122)105-59(60(117)40-38-36-34-32-30-28-20-18-16-14-12-10-8-2)53-139-93-83(131)81(129)86(69(51-111)142-93)145-95-84(132)91(87(70(52-112)143-95)146-92-58(42-54(3)113)85(77(125)66(48-108)140-92)144-94-82(130)80(128)76(124)65(47-107)141-94)152-101(98(137)138)45-63(120)74(104-57(6)116)90(151-101)79(127)68(50-110)148-100(97(135)136)44-62(119)73(103-56(5)115)89(150-100)78(126)67(49-109)147-99(96(133)134)43-61(118)72(102-55(4)114)88(149-99)75(123)64(121)46-106/h38,40,58-70,72-95,106-112,117-121,123-132H,7-37,39,41-53H2,1-6H3,(H,102,114)(H,103,115)(H,104,116)(H,105,122)(H,133,134)(H,135,136)(H,137,138)/t58-,59+,60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,72-,73-,74-,75-,76+,77+,78-,79-,80+,81-,82-,83-,84-,85-,86-,87+,88?,89?,90?,91-,92+,93-,94+,95+,99-,100-,101+/m1/s1 3D Structure for HMDB0012016 (Ganglioside GT1c (d18:1/23:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C101H176N4O47 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2198.4767 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2197.150488886 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C101H176N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-71(122)105-59(60(117)40-38-36-34-32-30-28-20-18-16-14-12-10-8-2)53-139-93-83(131)81(129)86(69(51-111)142-93)145-95-84(132)91(87(70(52-112)143-95)146-92-58(42-54(3)113)85(77(125)66(48-108)140-92)144-94-82(130)80(128)76(124)65(47-107)141-94)152-101(98(137)138)45-63(120)74(104-57(6)116)90(151-101)79(127)68(50-110)148-100(97(135)136)44-62(119)73(103-56(5)115)89(150-100)78(126)67(49-109)147-99(96(133)134)43-61(118)72(102-55(4)114)88(149-99)75(123)64(121)46-106/h38,40,58-70,72-95,106-112,117-121,123-132H,7-37,39,41-53H2,1-6H3,(H,102,114)(H,103,115)(H,104,116)(H,105,122)(H,133,134)(H,135,136)(H,137,138)/t58-,59+,60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,72-,73-,74-,75-,76+,77+,78-,79-,80+,81-,82-,83-,84-,85-,86-,87+,88?,89?,90?,91-,92+,93-,94+,95+,99-,100-,101+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZCKPPVGLRBYAFX-YNGQHZKQSA-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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB028685 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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.