Showing metabocard for Ganglioside GT2 (d18:0/23:0) (HMDB0012031)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:21:10 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0012031 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GT2 (d18:0/23:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GT2 (d18:0/23:0) 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 GT2 (d18:0/23:0) is a GT2 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 HMDB0012031 (Ganglioside GT2 (d18:0/23:0))
Mrv0541 02241203202D
141146 0 0 1 0 999 V2000
5.2743 -14.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5599 -14.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8454 -14.6634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5599 -13.4259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2743 -13.0134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9888 -13.4259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7033 -13.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7033 -12.1884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9888 -11.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2743 -12.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5599 -11.7759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5599 -10.9509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8212 -10.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0825 -10.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3582 -10.3058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8454 -12.1884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9021 -11.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6227 -11.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2013 -10.9149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5531 -11.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9888 -14.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1544 -9.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1525 -10.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8660 -11.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4371 -11.1566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7235 -10.7425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7254 -9.9175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0119 -9.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2965 -9.9142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2946 -10.7392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0081 -11.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0062 -11.9783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2908 -12.3892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2888 -13.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0265 -13.6703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7197 -12.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6073 -9.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0606 -10.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4052 -8.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3959 -8.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4408 -9.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9434 -6.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2419 -6.8578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7251 -7.5008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0236 -8.2699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8390 -8.3959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3557 -7.7529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0572 -6.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1711 -7.8789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1374 -9.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8636 -7.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4998 -5.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2214 -6.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5099 -7.3794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9848 -8.0156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2732 -8.7885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0867 -8.9252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6119 -8.2889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3235 -7.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4255 -8.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3752 -9.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7479 -9.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4079 -6.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 -9.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3014 -8.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5884 -8.2022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0173 -8.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7303 -8.6222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7274 -9.4472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4404 -9.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1563 -9.4522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1592 -8.6272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4462 -8.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4491 -7.3872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1650 -6.9772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1681 -6.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4309 -5.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7431 -7.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7361 -6.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0389 -9.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3246 -8.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4695 -9.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1320 -9.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3525 -4.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8239 -5.1662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0111 -5.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4824 -5.6584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7666 -6.4329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5794 -6.5741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1081 -5.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2379 -7.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6696 -5.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7268 -4.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0684 -3.7584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5221 -7.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1823 -8.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3349 -7.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1449 -8.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8545 -8.4088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5737 -8.8128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2832 -8.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0026 -8.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7121 -8.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4315 -8.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1410 -8.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8603 -8.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5698 -8.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2891 -8.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9987 -8.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7180 -8.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4275 -8.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1469 -8.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8563 -8.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5757 -8.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5835 -9.6378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8446 -7.5838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.2853 -8.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4184 -7.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7036 -7.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9894 -7.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2746 -7.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5604 -7.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8457 -7.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1315 -7.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4168 -7.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7025 -7.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9878 -7.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2736 -7.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5588 -7.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5583 -6.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1326 -7.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8473 -7.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5615 -7.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2763 -7.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9905 -7.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7052 -7.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4194 -7.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1342 -7.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8484 -7.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5631 -7.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2773 -7.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
5 4 1 1 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 6 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 1 0 0 0
8 20 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 6 0 0 0
12 13 1 0 0 0 0
12 15 1 1 0 0 0
13 14 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
27 28 1 0 0 0 0
27 41 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 37 1 1 0 0 0
29 40 1 6 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 36 1 6 0 0 0
33 34 1 0 0 0 0
33 20 1 1 0 0 0
34 35 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
43 42 1 1 0 0 0
42 52 1 0 0 0 0
43 44 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
44 51 1 1 0 0 0
45 46 1 0 0 0 0
45 40 1 1 0 0 0
46 47 1 0 0 0 0
46 50 1 6 0 0 0
47 48 1 0 0 0 0
47 49 1 1 0 0 0
54 53 1 1 0 0 0
53 63 1 0 0 0 0
54 55 1 0 0 0 0
54 59 1 0 0 0 0
55 56 1 0 0 0 0
55 49 1 6 0 0 0
56 57 1 0 0 0 0
56 62 1 1 0 0 0
57 58 1 0 0 0 0
57 61 1 6 0 0 0
58 59 1 0 0 0 0
58 60 1 1 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
68 67 1 1 0 0 0
68 69 1 0 0 0 0
68 73 1 0 0 0 0
69 70 1 0 0 0 0
69 83 1 6 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 80 1 1 0 0 0
71 15 1 6 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 79 1 6 0 0 0
75 76 1 0 0 0 0
75 78 1 1 0 0 0
76 77 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
85 84 1 1 0 0 0
84 94 1 0 0 0 0
85 86 1 0 0 0 0
85 90 1 0 0 0 0
86 87 1 0 0 0 0
86 93 1 1 0 0 0
87 88 1 0 0 0 0
87 92 1 1 0 0 0
88 89 1 0 0 0 0
88 91 1 6 0 0 0
89 90 1 0 0 0 0
89 51 1 1 0 0 0
95 91 1 0 0 0 0
96 95 1 0 0 0 0
97 95 2 0 0 0 0
98 60 1 0 0 0 0
99 98 1 0 0 0 0
100 99 1 0 0 0 0
101100 1 0 0 0 0
102101 1 0 0 0 0
103102 1 0 0 0 0
104103 1 0 0 0 0
105104 1 0 0 0 0
106105 1 0 0 0 0
107106 1 0 0 0 0
108107 1 0 0 0 0
109108 1 0 0 0 0
110109 1 0 0 0 0
111110 1 0 0 0 0
112111 1 0 0 0 0
113112 1 0 0 0 0
114113 1 0 0 0 0
100115 1 1 0 0 0
99116 1 6 0 0 0
117114 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
129116 1 0 0 0 0
129130 2 0 0 0 0
131118 1 0 0 0 0
132131 1 0 0 0 0
133132 1 0 0 0 0
134133 1 0 0 0 0
135134 1 0 0 0 0
136135 1 0 0 0 0
137136 1 0 0 0 0
138137 1 0 0 0 0
139138 1 0 0 0 0
140139 1 0 0 0 0
141140 1 0 0 0 0
M END
3D MOL for HMDB0012031 (Ganglioside GT2 (d18:0/23:0))HMDB0012031
RDKit 3D
Ganglioside GT2 (d18:0/23:0)
309314 0 0 0 0 0 0 0 0999 V2000
-11.1807 0.5209 -7.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6813 -0.5456 -6.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7658 -1.7990 -6.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7483 -2.3733 -7.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8748 -3.5267 -7.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0597 -4.8161 -7.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0381 -4.9721 -5.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7464 -4.4998 -5.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5548 -5.2375 -5.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2957 -4.6964 -4.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3039 -4.8488 -3.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0539 -4.2975 -2.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9453 -2.8051 -3.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7065 -2.2176 -2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5909 -0.7113 -2.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3365 -0.1749 -2.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1568 1.3231 -2.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8216 1.6408 -1.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4752 3.0905 -1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8730 3.3435 -0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9416 2.7830 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1632 2.9743 1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4321 2.4010 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3715 2.0026 -0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6074 2.3649 1.4313 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9152 2.0124 1.2858 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5111 0.8886 2.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4308 0.9860 3.4371 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2226 0.0703 4.1201 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5552 -1.0012 4.7026 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5836 -0.9030 6.1090 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8221 -1.9909 6.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8707 -1.8942 8.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2602 0.5015 6.4458 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5303 0.7797 7.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3559 1.3758 7.2139 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2052 2.7241 7.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2108 3.2383 6.8240 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2467 4.6540 6.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3855 5.5104 7.5049 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7897 2.6112 7.0362 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4929 2.8718 8.3555 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8406 4.0135 8.6259 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3717 4.8826 9.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2349 4.4743 10.8169 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5158 3.9243 11.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0021 2.8016 10.8153 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0526 3.6252 11.0664 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3180 2.2504 11.1037 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0806 3.9285 10.1658 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0590 2.9593 10.3496 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6907 3.9817 8.7115 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0948 5.4076 8.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5300 5.6221 8.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1843 6.9352 7.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2588 4.6634 8.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0161 1.2142 6.6428 C 0 0 2 0 0 0 0 0 0 0 0 0
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10162 1 0
11163 1 0
11164 1 0
12165 1 0
12166 1 0
13167 1 0
13168 1 0
14169 1 0
14170 1 0
15171 1 0
15172 1 0
16173 1 0
16174 1 0
17175 1 0
17176 1 0
18177 1 0
18178 1 0
19179 1 0
19180 1 0
20181 1 0
20182 1 0
21183 1 0
21184 1 0
22185 1 0
22186 1 0
25187 1 0
26188 1 1
27189 1 0
27190 1 0
29191 1 6
31192 1 1
32193 1 0
32194 1 0
33195 1 0
34196 1 6
36197 1 6
38198 1 6
39199 1 0
39200 1 0
40201 1 0
41202 1 6
43203 1 6
45204 1 1
46205 1 0
46206 1 0
47207 1 0
48208 1 1
49209 1 0
50210 1 1
51211 1 0
52212 1 6
53213 1 0
53214 1 0
55215 1 0
55216 1 0
55217 1 0
57218 1 6
62219 1 0
63220 1 0
63221 1 0
64222 1 6
65223 1 0
66224 1 1
67225 1 0
69226 1 0
69227 1 0
69228 1 0
71229 1 0
72230 1 6
73231 1 0
74232 1 6
75233 1 0
75234 1 0
76235 1 0
81236 1 0
82237 1 0
82238 1 0
83239 1 6
84240 1 0
85241 1 1
86242 1 0
88243 1 0
88244 1 0
88245 1 0
90246 1 0
91247 1 6
92248 1 0
93249 1 6
94250 1 0
94251 1 0
95252 1 0
100253 1 0
101254 1 0
101255 1 0
102256 1 6
103257 1 0
104258 1 1
105259 1 0
107260 1 0
107261 1 0
107262 1 0
109263 1 0
110264 1 6
111265 1 0
112266 1 1
113267 1 0
114268 1 0
114269 1 0
115270 1 0
119271 1 1
120272 1 0
121273 1 1
122274 1 0
123275 1 6
124276 1 0
125277 1 6
126278 1 0
127279 1 0
127280 1 0
128281 1 0
128282 1 0
129283 1 0
129284 1 0
130285 1 0
130286 1 0
131287 1 0
131288 1 0
132289 1 0
132290 1 0
133291 1 0
133292 1 0
134293 1 0
134294 1 0
135295 1 0
135296 1 0
136297 1 0
136298 1 0
137299 1 0
137300 1 0
138301 1 0
138302 1 0
139303 1 0
139304 1 0
140305 1 0
140306 1 0
141307 1 0
141308 1 0
141309 1 0
M END
3D SDF for HMDB0012031 (Ganglioside GT2 (d18:0/23:0))
Mrv0541 02241203202D
141146 0 0 1 0 999 V2000
5.2743 -14.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5599 -14.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8454 -14.6634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5599 -13.4259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2743 -13.0134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9888 -13.4259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7033 -13.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7033 -12.1884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9888 -11.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2743 -12.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5599 -11.7759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5599 -10.9509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8212 -10.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0825 -10.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3582 -10.3058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8454 -12.1884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9021 -11.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6227 -11.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2013 -10.9149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5531 -11.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9888 -14.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1544 -9.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1525 -10.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8660 -11.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4371 -11.1566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7235 -10.7425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7254 -9.9175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0119 -9.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2965 -9.9142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2946 -10.7392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0081 -11.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0062 -11.9783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2908 -12.3892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2888 -13.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0265 -13.6703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7197 -12.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6073 -9.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0606 -10.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4052 -8.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3959 -8.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4408 -9.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9434 -6.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2419 -6.8578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7251 -7.5008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0236 -8.2699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8390 -8.3959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3557 -7.7529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0572 -6.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1711 -7.8789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1374 -9.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8636 -7.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4998 -5.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2214 -6.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5099 -7.3794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9848 -8.0156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2732 -8.7885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0867 -8.9252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6119 -8.2889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3235 -7.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4255 -8.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3752 -9.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7479 -9.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4079 -6.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 -9.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3014 -8.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5884 -8.2022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0173 -8.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7303 -8.6222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7274 -9.4472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4404 -9.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1563 -9.4522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1592 -8.6272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4462 -8.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4491 -7.3872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1650 -6.9772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1681 -6.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4309 -5.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7431 -7.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7361 -6.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0389 -9.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3246 -8.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4695 -9.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1320 -9.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3525 -4.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8239 -5.1662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0111 -5.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4824 -5.6584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7666 -6.4329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5794 -6.5741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1081 -5.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2379 -7.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6696 -5.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7268 -4.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0684 -3.7584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5221 -7.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1823 -8.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3349 -7.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1449 -8.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8545 -8.4088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5737 -8.8128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2832 -8.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0026 -8.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7121 -8.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4315 -8.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1410 -8.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8603 -8.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5698 -8.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2891 -8.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9987 -8.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7180 -8.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4275 -8.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1469 -8.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8563 -8.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5757 -8.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5835 -9.6378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8446 -7.5838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.2853 -8.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4184 -7.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7036 -7.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9894 -7.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2746 -7.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5604 -7.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8457 -7.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1315 -7.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4168 -7.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7025 -7.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9878 -7.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2736 -7.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5588 -7.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5583 -6.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1326 -7.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8473 -7.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5615 -7.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2763 -7.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9905 -7.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7052 -7.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4194 -7.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1342 -7.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8484 -7.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5631 -7.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2773 -7.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
5 4 1 1 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 6 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 1 0 0 0
8 20 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 6 0 0 0
12 13 1 0 0 0 0
12 15 1 1 0 0 0
13 14 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
27 28 1 0 0 0 0
27 41 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 37 1 1 0 0 0
29 40 1 6 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 36 1 6 0 0 0
33 34 1 0 0 0 0
33 20 1 1 0 0 0
34 35 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
43 42 1 1 0 0 0
42 52 1 0 0 0 0
43 44 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
44 51 1 1 0 0 0
45 46 1 0 0 0 0
45 40 1 1 0 0 0
46 47 1 0 0 0 0
46 50 1 6 0 0 0
47 48 1 0 0 0 0
47 49 1 1 0 0 0
54 53 1 1 0 0 0
53 63 1 0 0 0 0
54 55 1 0 0 0 0
54 59 1 0 0 0 0
55 56 1 0 0 0 0
55 49 1 6 0 0 0
56 57 1 0 0 0 0
56 62 1 1 0 0 0
57 58 1 0 0 0 0
57 61 1 6 0 0 0
58 59 1 0 0 0 0
58 60 1 1 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
68 67 1 1 0 0 0
68 69 1 0 0 0 0
68 73 1 0 0 0 0
69 70 1 0 0 0 0
69 83 1 6 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 80 1 1 0 0 0
71 15 1 6 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 79 1 6 0 0 0
75 76 1 0 0 0 0
75 78 1 1 0 0 0
76 77 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
85 84 1 1 0 0 0
84 94 1 0 0 0 0
85 86 1 0 0 0 0
85 90 1 0 0 0 0
86 87 1 0 0 0 0
86 93 1 1 0 0 0
87 88 1 0 0 0 0
87 92 1 1 0 0 0
88 89 1 0 0 0 0
88 91 1 6 0 0 0
89 90 1 0 0 0 0
89 51 1 1 0 0 0
95 91 1 0 0 0 0
96 95 1 0 0 0 0
97 95 2 0 0 0 0
98 60 1 0 0 0 0
99 98 1 0 0 0 0
100 99 1 0 0 0 0
101100 1 0 0 0 0
102101 1 0 0 0 0
103102 1 0 0 0 0
104103 1 0 0 0 0
105104 1 0 0 0 0
106105 1 0 0 0 0
107106 1 0 0 0 0
108107 1 0 0 0 0
109108 1 0 0 0 0
110109 1 0 0 0 0
111110 1 0 0 0 0
112111 1 0 0 0 0
113112 1 0 0 0 0
114113 1 0 0 0 0
100115 1 1 0 0 0
99116 1 6 0 0 0
117114 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
129116 1 0 0 0 0
129130 2 0 0 0 0
131118 1 0 0 0 0
132131 1 0 0 0 0
133132 1 0 0 0 0
134133 1 0 0 0 0
135134 1 0 0 0 0
136135 1 0 0 0 0
137136 1 0 0 0 0
138137 1 0 0 0 0
139138 1 0 0 0 0
140139 1 0 0 0 0
141140 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0012031
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C95H168N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-69(115)99-58(59(110)40-38-36-34-32-30-28-20-18-16-14-12-10-8-2)52-130-88-79(122)78(121)81(67(50-104)132-88)134-89-80(123)86(82(68(51-105)133-89)135-87-57(42-53(3)106)73(116)75(118)64(47-101)131-87)141-95(92(128)129)45-62(113)72(98-56(6)109)85(140-95)77(120)66(49-103)137-94(91(126)127)44-61(112)71(97-55(5)108)84(139-94)76(119)65(48-102)136-93(90(124)125)43-60(111)70(96-54(4)107)83(138-93)74(117)63(114)46-100/h57-68,70-89,100-105,110-114,116-123H,7-52H2,1-6H3,(H,96,107)(H,97,108)(H,98,109)(H,99,115)(H,124,125)(H,126,127)(H,128,129)/t57-,58+,59-,60+,61+,62+,63-,64-,65-,66-,67-,68-,70-,71-,72-,73-,74-,75+,76-,77-,78-,79-,80-,81-,82+,83?,84?,85?,86-,87+,88-,89+,93-,94-,95+/m1/s1
> <INCHI_KEY>
NQKAPANTZYMMJG-JKNXPPOTSA-N
> <FORMULA>
C95H168N4O42
> <MOLECULAR_WEIGHT>
2038.352
> <EXACT_MASS>
2037.11331552
> <JCHEM_ACCEPTOR_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
222.47851167761507
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <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-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.41
> <JCHEM_LOGP>
2.392883572333333
> <ALOGPS_LOGS>
-4.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.7736371242830122
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2577427197345887
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476120508047368
> <JCHEM_POLAR_SURFACE_AREA>
740.5000000000005
> <JCHEM_REFRACTIVITY>
488.00389999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
70
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.27e-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-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0012031 (Ganglioside GT2 (d18:0/23:0))HMDB0012031
RDKit 3D
Ganglioside GT2 (d18:0/23:0)
309314 0 0 0 0 0 0 0 0999 V2000
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4.4351 4.2230 -4.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3223 5.0859 -5.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1098 6.3847 -4.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8270 4.6143 -3.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5905 5.8893 -2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1264 7.5782 -4.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3512 6.2592 -5.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4104 6.0513 -3.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6397 7.2124 -2.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3127 8.0190 -5.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6572 8.9815 -4.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0105 9.4710 -4.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4505 8.8692 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5821 7.9935 -3.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5515 6.5765 -3.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3778 6.6329 -5.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0053 8.2884 -5.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0254 7.4509 -6.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5827 6.6518 -7.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2541 4.7828 -7.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6665 4.8816 -5.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0666 5.5841 -6.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
31 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
38 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
45 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 2 0
41 57 1 0
57 58 1 0
59 58 1 1
59 60 1 0
60 61 2 0
60 62 1 0
59 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 2 0
66 71 1 0
71 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
75 76 1 0
74 77 1 0
78 77 1 6
78 79 1 0
79 80 2 0
79 81 1 0
78 82 1 0
82 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
87 89 2 0
85 90 1 0
90 91 1 0
91 92 1 0
91 93 1 0
93 94 1 0
94 95 1 0
93 96 1 0
97 96 1 1
97 98 1 0
98 99 2 0
98100 1 0
97101 1 0
101102 1 0
102103 1 0
102104 1 0
104105 1 0
105106 1 0
106107 1 0
106108 2 0
104109 1 0
109110 1 0
110111 1 0
110112 1 0
112113 1 0
112114 1 0
114115 1 0
109116 1 0
90117 1 0
71118 1 0
57119 1 0
119120 1 0
34121 1 0
121122 1 0
121123 1 0
123124 1 0
26125 1 0
125126 1 0
125127 1 0
127128 1 0
128129 1 0
129130 1 0
130131 1 0
131132 1 0
132133 1 0
133134 1 0
134135 1 0
135136 1 0
136137 1 0
137138 1 0
138139 1 0
139140 1 0
140141 1 0
123 29 1 0
119 36 1 0
52 43 1 0
118 59 1 0
117 78 1 0
116 97 1 0
1142 1 0
1143 1 0
1144 1 0
2145 1 0
2146 1 0
3147 1 0
3148 1 0
4149 1 0
4150 1 0
5151 1 0
5152 1 0
6153 1 0
6154 1 0
7155 1 0
7156 1 0
8157 1 0
8158 1 0
9159 1 0
9160 1 0
10161 1 0
10162 1 0
11163 1 0
11164 1 0
12165 1 0
12166 1 0
13167 1 0
13168 1 0
14169 1 0
14170 1 0
15171 1 0
15172 1 0
16173 1 0
16174 1 0
17175 1 0
17176 1 0
18177 1 0
18178 1 0
19179 1 0
19180 1 0
20181 1 0
20182 1 0
21183 1 0
21184 1 0
22185 1 0
22186 1 0
25187 1 0
26188 1 1
27189 1 0
27190 1 0
29191 1 6
31192 1 1
32193 1 0
32194 1 0
33195 1 0
34196 1 6
36197 1 6
38198 1 6
39199 1 0
39200 1 0
40201 1 0
41202 1 6
43203 1 6
45204 1 1
46205 1 0
46206 1 0
47207 1 0
48208 1 1
49209 1 0
50210 1 1
51211 1 0
52212 1 6
53213 1 0
53214 1 0
55215 1 0
55216 1 0
55217 1 0
57218 1 6
62219 1 0
63220 1 0
63221 1 0
64222 1 6
65223 1 0
66224 1 1
67225 1 0
69226 1 0
69227 1 0
69228 1 0
71229 1 0
72230 1 6
73231 1 0
74232 1 6
75233 1 0
75234 1 0
76235 1 0
81236 1 0
82237 1 0
82238 1 0
83239 1 6
84240 1 0
85241 1 1
86242 1 0
88243 1 0
88244 1 0
88245 1 0
90246 1 0
91247 1 6
92248 1 0
93249 1 6
94250 1 0
94251 1 0
95252 1 0
100253 1 0
101254 1 0
101255 1 0
102256 1 6
103257 1 0
104258 1 1
105259 1 0
107260 1 0
107261 1 0
107262 1 0
109263 1 0
110264 1 6
111265 1 0
112266 1 1
113267 1 0
114268 1 0
114269 1 0
115270 1 0
119271 1 1
120272 1 0
121273 1 1
122274 1 0
123275 1 6
124276 1 0
125277 1 6
126278 1 0
127279 1 0
127280 1 0
128281 1 0
128282 1 0
129283 1 0
129284 1 0
130285 1 0
130286 1 0
131287 1 0
131288 1 0
132289 1 0
132290 1 0
133291 1 0
133292 1 0
134293 1 0
134294 1 0
135295 1 0
135296 1 0
136297 1 0
136298 1 0
137299 1 0
137300 1 0
138301 1 0
138302 1 0
139303 1 0
139304 1 0
140305 1 0
140306 1 0
141307 1 0
141308 1 0
141309 1 0
M END
PDB for HMDB0012031 (Ganglioside GT2 (d18:0/23:0))HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 9.845 -27.372 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 8.512 -26.602 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 7.178 -27.372 0.000 0.00 0.00 O+0 HETATM 4 N UNK 0 8.512 -25.062 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 9.845 -24.292 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 11.179 -25.062 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 12.513 -24.292 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 12.513 -22.752 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 11.179 -21.982 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 9.845 -22.752 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 8.512 -21.982 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 8.512 -20.442 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 7.133 -19.646 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 5.754 -20.442 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 10.002 -19.237 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 7.178 -22.752 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 12.884 -21.397 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 14.229 -20.732 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 11.576 -20.374 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 14.099 -22.327 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 11.179 -26.602 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 20.822 -18.519 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 20.818 -20.059 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 22.150 -20.832 0.000 0.00 0.00 O+0 HETATM 25 N UNK 0 19.483 -20.826 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 18.151 -20.053 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 18.154 -18.513 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 16.822 -17.740 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 15.487 -18.507 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 15.483 -20.047 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 16.815 -20.819 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 16.812 -22.359 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 15.476 -23.127 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 15.472 -24.719 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 16.849 -25.518 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 18.143 -23.132 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 14.200 -17.988 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 13.180 -18.856 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 13.823 -16.247 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 15.672 -16.740 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 19.489 -17.746 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 16.694 -11.366 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 17.252 -12.801 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 16.287 -14.001 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 16.844 -15.437 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 18.366 -15.672 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 19.331 -14.472 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 18.773 -13.036 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 20.853 -14.707 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 18.923 -17.108 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 14.679 -13.717 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 17.733 -10.202 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 22.813 -12.332 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 23.352 -13.775 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 22.372 -14.962 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 22.910 -16.405 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 24.429 -16.660 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 25.409 -15.473 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 24.871 -14.030 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 26.928 -15.728 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 24.967 -18.103 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 21.929 -17.593 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 21.295 -12.077 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 4.291 -17.625 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 4.296 -16.085 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 2.965 -15.311 0.000 0.00 0.00 O+0 HETATM 67 N UNK 0 5.632 -15.320 0.000 0.00 0.00 N+0 HETATM 68 C UNK 0 6.963 -16.095 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 6.958 -17.635 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 8.289 -18.409 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 9.625 -17.644 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 9.631 -16.104 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 8.300 -15.329 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 8.305 -13.789 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 9.641 -13.024 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 9.647 -11.432 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 8.271 -10.631 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 10.720 -13.658 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 6.974 -13.015 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 11.273 -17.385 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 11.806 -16.427 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 12.076 -18.410 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 5.846 -18.574 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 15.591 -8.461 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 14.605 -9.644 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 13.087 -9.380 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 12.100 -10.562 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 12.631 -12.008 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 14.148 -12.272 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 15.135 -11.089 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 11.644 -13.190 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 10.583 -10.299 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 12.557 -7.934 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 15.061 -7.016 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 12.175 -14.636 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 11.540 -15.410 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 13.692 -14.900 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 28.270 -16.482 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 29.595 -15.696 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 30.938 -16.451 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 32.262 -15.665 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 33.605 -16.419 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 34.929 -15.633 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 36.272 -16.387 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 37.597 -15.601 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 38.939 -16.356 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 40.264 -15.570 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 41.606 -16.324 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 42.931 -15.538 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 44.274 -16.292 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 45.598 -15.507 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 46.941 -16.261 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 48.265 -15.475 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 49.608 -16.229 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 30.956 -17.991 0.000 0.00 0.00 O+0 HETATM 116 N UNK 0 29.577 -14.156 0.000 0.00 0.00 N+0 HETATM 117 C UNK 0 50.933 -15.443 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 45.581 -14.145 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 44.247 -13.376 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 42.914 -14.147 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 41.579 -13.378 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 40.246 -14.149 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 38.912 -13.380 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 37.579 -14.151 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 36.245 -13.382 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 34.911 -14.153 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 33.577 -13.384 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 32.244 -14.155 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 30.910 -13.385 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 30.909 -11.845 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 46.914 -13.374 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 48.248 -14.144 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 49.581 -13.373 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 50.916 -14.142 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 52.249 -13.371 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 53.583 -14.140 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 54.916 -13.369 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 56.251 -14.138 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 57.584 -13.367 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 58.918 -14.136 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 60.251 -13.365 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 10 CONECT 6 5 7 21 CONECT 7 6 8 CONECT 8 7 9 17 20 CONECT 9 8 10 CONECT 10 5 9 11 CONECT 11 10 12 16 CONECT 12 11 13 15 CONECT 13 12 14 CONECT 14 13 CONECT 15 12 71 CONECT 16 11 CONECT 17 8 18 19 CONECT 18 17 CONECT 19 17 CONECT 20 8 33 CONECT 21 6 CONECT 22 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 31 CONECT 27 26 28 41 CONECT 28 27 29 CONECT 29 28 30 37 40 CONECT 30 29 31 CONECT 31 26 30 32 CONECT 32 31 33 36 CONECT 33 32 34 20 CONECT 34 33 35 CONECT 35 34 CONECT 36 32 CONECT 37 29 38 39 CONECT 38 37 CONECT 39 37 CONECT 40 29 45 CONECT 41 27 CONECT 42 43 52 CONECT 43 42 44 48 CONECT 44 43 45 51 CONECT 45 44 46 40 CONECT 46 45 47 50 CONECT 47 46 48 49 CONECT 48 43 47 CONECT 49 47 55 CONECT 50 46 CONECT 51 44 89 CONECT 52 42 CONECT 53 54 63 CONECT 54 53 55 59 CONECT 55 54 56 49 CONECT 56 55 57 62 CONECT 57 56 58 61 CONECT 58 57 59 60 CONECT 59 54 58 CONECT 60 58 98 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 CONECT 93 86 CONECT 94 84 CONECT 95 91 96 97 CONECT 96 95 CONECT 97 95 CONECT 98 60 99 CONECT 99 98 100 116 CONECT 100 99 101 115 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 109 CONECT 109 108 110 CONECT 110 109 111 CONECT 111 110 112 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 117 CONECT 115 100 CONECT 116 99 129 CONECT 117 114 CONECT 118 119 131 CONECT 119 118 120 CONECT 120 119 121 CONECT 121 120 122 CONECT 122 121 123 CONECT 123 122 124 CONECT 124 123 125 CONECT 125 124 126 CONECT 126 125 127 CONECT 127 126 128 CONECT 128 127 129 CONECT 129 128 116 130 CONECT 130 129 CONECT 131 118 132 CONECT 132 131 133 CONECT 133 132 134 CONECT 134 133 135 CONECT 135 134 136 CONECT 136 135 137 CONECT 137 136 138 CONECT 138 137 139 CONECT 139 138 140 CONECT 140 139 141 CONECT 141 140 MASTER 0 0 0 0 0 0 0 0 141 0 292 0 END 3D PDB for HMDB0012031 (Ganglioside GT2 (d18:0/23:0))COMPND HMDB0012031 HETATM 1 C1 UNL 1 -11.181 0.521 -7.068 1.00 0.00 C HETATM 2 C2 UNL 1 -11.681 -0.546 -6.144 1.00 0.00 C HETATM 3 C3 UNL 1 -10.766 -1.799 -6.180 1.00 0.00 C HETATM 4 C4 UNL 1 -10.748 -2.373 -7.554 1.00 0.00 C HETATM 5 C5 UNL 1 -9.875 -3.527 -7.763 1.00 0.00 C HETATM 6 C6 UNL 1 -10.060 -4.816 -7.112 1.00 0.00 C HETATM 7 C7 UNL 1 -10.038 -4.972 -5.653 1.00 0.00 C HETATM 8 C8 UNL 1 -8.746 -4.500 -5.001 1.00 0.00 C HETATM 9 C9 UNL 1 -7.555 -5.237 -5.504 1.00 0.00 C HETATM 10 C10 UNL 1 -6.296 -4.696 -4.860 1.00 0.00 C HETATM 11 C11 UNL 1 -6.304 -4.849 -3.370 1.00 0.00 C HETATM 12 C12 UNL 1 -5.054 -4.297 -2.707 1.00 0.00 C HETATM 13 C13 UNL 1 -4.945 -2.805 -3.016 1.00 0.00 C HETATM 14 C14 UNL 1 -3.707 -2.218 -2.408 1.00 0.00 C HETATM 15 C15 UNL 1 -3.591 -0.711 -2.675 1.00 0.00 C HETATM 16 C16 UNL 1 -2.336 -0.175 -2.061 1.00 0.00 C HETATM 17 C17 UNL 1 -2.157 1.323 -2.226 1.00 0.00 C HETATM 18 C18 UNL 1 -0.822 1.641 -1.553 1.00 0.00 C HETATM 19 C19 UNL 1 -0.475 3.090 -1.539 1.00 0.00 C HETATM 20 C20 UNL 1 0.873 3.344 -0.896 1.00 0.00 C HETATM 21 C21 UNL 1 0.942 2.783 0.477 1.00 0.00 C HETATM 22 C22 UNL 1 2.163 2.974 1.278 1.00 0.00 C HETATM 23 C23 UNL 1 3.432 2.401 0.669 1.00 0.00 C HETATM 24 O1 UNL 1 3.372 2.003 -0.476 1.00 0.00 O HETATM 25 N1 UNL 1 4.607 2.365 1.431 1.00 0.00 N HETATM 26 C24 UNL 1 5.915 2.012 1.286 1.00 0.00 C HETATM 27 C25 UNL 1 6.511 0.889 2.081 1.00 0.00 C HETATM 28 O2 UNL 1 6.431 0.986 3.437 1.00 0.00 O HETATM 29 C26 UNL 1 7.223 0.070 4.120 1.00 0.00 C HETATM 30 O3 UNL 1 6.555 -1.001 4.703 1.00 0.00 O HETATM 31 C27 UNL 1 6.584 -0.903 6.109 1.00 0.00 C HETATM 32 C28 UNL 1 5.822 -1.991 6.748 1.00 0.00 C HETATM 33 O4 UNL 1 5.871 -1.894 8.157 1.00 0.00 O HETATM 34 C29 UNL 1 6.260 0.502 6.446 1.00 0.00 C HETATM 35 O5 UNL 1 5.530 0.780 7.553 1.00 0.00 O HETATM 36 C30 UNL 1 4.356 1.376 7.214 1.00 0.00 C HETATM 37 O6 UNL 1 4.205 2.724 7.599 1.00 0.00 O HETATM 38 C31 UNL 1 3.211 3.238 6.824 1.00 0.00 C HETATM 39 C32 UNL 1 3.247 4.654 6.438 1.00 0.00 C HETATM 40 O7 UNL 1 3.385 5.510 7.505 1.00 0.00 O HETATM 41 C33 UNL 1 1.790 2.611 7.036 1.00 0.00 C HETATM 42 O8 UNL 1 1.493 2.872 8.356 1.00 0.00 O HETATM 43 C34 UNL 1 0.841 4.013 8.626 1.00 0.00 C HETATM 44 O9 UNL 1 1.372 4.883 9.538 1.00 0.00 O HETATM 45 C35 UNL 1 1.235 4.474 10.817 1.00 0.00 C HETATM 46 C36 UNL 1 2.516 3.924 11.435 1.00 0.00 C HETATM 47 O10 UNL 1 3.002 2.802 10.815 1.00 0.00 O HETATM 48 C37 UNL 1 0.053 3.625 11.066 1.00 0.00 C HETATM 49 O11 UNL 1 0.318 2.250 11.104 1.00 0.00 O HETATM 50 C38 UNL 1 -1.081 3.929 10.166 1.00 0.00 C HETATM 51 O12 UNL 1 -2.059 2.959 10.350 1.00 0.00 O HETATM 52 C39 UNL 1 -0.691 3.982 8.712 1.00 0.00 C HETATM 53 C40 UNL 1 -1.095 5.408 8.265 1.00 0.00 C HETATM 54 C41 UNL 1 -2.530 5.622 8.236 1.00 0.00 C HETATM 55 C42 UNL 1 -3.184 6.935 7.983 1.00 0.00 C HETATM 56 O13 UNL 1 -3.259 4.663 8.430 1.00 0.00 O HETATM 57 C43 UNL 1 2.016 1.214 6.643 1.00 0.00 C HETATM 58 O14 UNL 1 1.151 0.241 6.369 1.00 0.00 O HETATM 59 C44 UNL 1 1.036 -0.134 5.029 1.00 0.00 C HETATM 60 C45 UNL 1 2.289 -0.419 4.323 1.00 0.00 C HETATM 61 O15 UNL 1 3.433 -0.628 4.773 1.00 0.00 O HETATM 62 O16 UNL 1 2.292 -0.476 2.900 1.00 0.00 O HETATM 63 C46 UNL 1 0.436 1.058 4.279 1.00 0.00 C HETATM 64 C47 UNL 1 -1.023 1.299 4.546 1.00 0.00 C HETATM 65 O17 UNL 1 -1.161 2.481 5.282 1.00 0.00 O HETATM 66 C48 UNL 1 -1.614 0.143 5.233 1.00 0.00 C HETATM 67 N2 UNL 1 -3.019 0.138 5.275 1.00 0.00 N HETATM 68 C49 UNL 1 -3.716 -0.105 6.544 1.00 0.00 C HETATM 69 C50 UNL 1 -5.165 -0.133 6.666 1.00 0.00 C HETATM 70 O18 UNL 1 -2.999 -0.294 7.562 1.00 0.00 O HETATM 71 C51 UNL 1 -1.084 -1.191 4.697 1.00 0.00 C HETATM 72 C52 UNL 1 -1.538 -1.418 3.319 1.00 0.00 C HETATM 73 O19 UNL 1 -2.919 -1.365 3.208 1.00 0.00 O HETATM 74 C53 UNL 1 -0.918 -2.521 2.525 1.00 0.00 C HETATM 75 C54 UNL 1 -1.141 -1.991 1.028 1.00 0.00 C HETATM 76 O20 UNL 1 -0.421 -0.847 0.865 1.00 0.00 O HETATM 77 O21 UNL 1 0.401 -2.754 2.662 1.00 0.00 O HETATM 78 C55 UNL 1 0.786 -4.076 2.488 1.00 0.00 C HETATM 79 C56 UNL 1 -0.016 -4.932 3.435 1.00 0.00 C HETATM 80 O22 UNL 1 0.034 -6.183 3.414 1.00 0.00 O HETATM 81 O23 UNL 1 -0.859 -4.382 4.402 1.00 0.00 O HETATM 82 C57 UNL 1 2.226 -4.314 2.929 1.00 0.00 C HETATM 83 C58 UNL 1 3.215 -3.867 1.893 1.00 0.00 C HETATM 84 O24 UNL 1 4.014 -2.850 2.331 1.00 0.00 O HETATM 85 C59 UNL 1 2.448 -3.512 0.607 1.00 0.00 C HETATM 86 N3 UNL 1 3.448 -3.117 -0.340 1.00 0.00 N HETATM 87 C60 UNL 1 3.579 -1.735 -0.666 1.00 0.00 C HETATM 88 C61 UNL 1 4.570 -1.220 -1.603 1.00 0.00 C HETATM 89 O25 UNL 1 2.791 -0.927 -0.108 1.00 0.00 O HETATM 90 C62 UNL 1 1.542 -4.628 0.305 1.00 0.00 C HETATM 91 C63 UNL 1 0.930 -4.707 -1.024 1.00 0.00 C HETATM 92 O26 UNL 1 -0.116 -5.694 -0.980 1.00 0.00 O HETATM 93 C64 UNL 1 1.841 -5.228 -2.173 1.00 0.00 C HETATM 94 C65 UNL 1 2.020 -6.671 -1.816 1.00 0.00 C HETATM 95 O27 UNL 1 2.550 -7.528 -2.710 1.00 0.00 O HETATM 96 O28 UNL 1 1.004 -5.097 -3.293 1.00 0.00 O HETATM 97 C66 UNL 1 1.538 -4.231 -4.243 1.00 0.00 C HETATM 98 C67 UNL 1 2.661 -4.817 -5.045 1.00 0.00 C HETATM 99 O29 UNL 1 2.679 -6.074 -5.166 1.00 0.00 O HETATM 100 O30 UNL 1 3.673 -4.124 -5.659 1.00 0.00 O HETATM 101 C68 UNL 1 1.867 -2.866 -3.833 1.00 0.00 C HETATM 102 C69 UNL 1 1.922 -1.837 -4.937 1.00 0.00 C HETATM 103 O31 UNL 1 1.645 -0.595 -4.295 1.00 0.00 O HETATM 104 C70 UNL 1 0.869 -2.054 -5.984 1.00 0.00 C HETATM 105 N4 UNL 1 1.036 -1.215 -7.142 1.00 0.00 N HETATM 106 C71 UNL 1 1.507 -0.397 -8.094 1.00 0.00 C HETATM 107 C72 UNL 1 0.575 0.030 -9.233 1.00 0.00 C HETATM 108 O32 UNL 1 2.646 0.124 -8.245 1.00 0.00 O HETATM 109 C73 UNL 1 0.758 -3.486 -6.324 1.00 0.00 C HETATM 110 C74 UNL 1 -0.260 -3.789 -7.403 1.00 0.00 C HETATM 111 O33 UNL 1 0.010 -3.082 -8.579 1.00 0.00 O HETATM 112 C75 UNL 1 -1.672 -3.469 -7.033 1.00 0.00 C HETATM 113 O34 UNL 1 -2.115 -4.113 -5.902 1.00 0.00 O HETATM 114 C76 UNL 1 -2.543 -3.890 -8.198 1.00 0.00 C HETATM 115 O35 UNL 1 -3.889 -3.555 -7.980 1.00 0.00 O HETATM 116 O36 UNL 1 0.473 -4.214 -5.214 1.00 0.00 O HETATM 117 O37 UNL 1 0.464 -4.465 1.243 1.00 0.00 O HETATM 118 O38 UNL 1 0.241 -1.258 4.878 1.00 0.00 O HETATM 119 C77 UNL 1 3.089 0.712 7.628 1.00 0.00 C HETATM 120 O39 UNL 1 3.084 -0.631 7.780 1.00 0.00 O HETATM 121 C78 UNL 1 7.559 1.294 6.286 1.00 0.00 C HETATM 122 O40 UNL 1 7.173 2.619 6.174 1.00 0.00 O HETATM 123 C79 UNL 1 8.221 0.759 5.015 1.00 0.00 C HETATM 124 O41 UNL 1 9.345 0.009 5.290 1.00 0.00 O HETATM 125 C80 UNL 1 6.550 2.002 -0.110 1.00 0.00 C HETATM 126 O42 UNL 1 7.877 1.460 0.070 1.00 0.00 O HETATM 127 C81 UNL 1 6.821 3.339 -0.683 1.00 0.00 C HETATM 128 C82 UNL 1 5.776 4.276 -1.124 1.00 0.00 C HETATM 129 C83 UNL 1 5.124 3.826 -2.420 1.00 0.00 C HETATM 130 C84 UNL 1 4.079 4.837 -2.830 1.00 0.00 C HETATM 131 C85 UNL 1 3.551 4.377 -4.180 1.00 0.00 C HETATM 132 C86 UNL 1 2.607 5.378 -4.746 1.00 0.00 C HETATM 133 C87 UNL 1 1.374 5.575 -3.918 1.00 0.00 C HETATM 134 C88 UNL 1 0.551 6.659 -4.600 1.00 0.00 C HETATM 135 C89 UNL 1 -0.731 6.937 -3.877 1.00 0.00 C HETATM 136 C90 UNL 1 -1.373 8.130 -4.618 1.00 0.00 C HETATM 137 C91 UNL 1 -2.655 8.498 -4.012 1.00 0.00 C HETATM 138 C92 UNL 1 -3.799 7.573 -4.061 1.00 0.00 C HETATM 139 C93 UNL 1 -4.486 7.327 -5.335 1.00 0.00 C HETATM 140 C94 UNL 1 -3.767 6.768 -6.495 1.00 0.00 C HETATM 141 C95 UNL 1 -3.138 5.421 -6.297 1.00 0.00 C HETATM 142 H1 UNL 1 -11.812 0.614 -7.956 1.00 0.00 H HETATM 143 H2 UNL 1 -10.130 0.370 -7.388 1.00 0.00 H HETATM 144 H3 UNL 1 -11.212 1.536 -6.574 1.00 0.00 H HETATM 145 H4 UNL 1 -12.728 -0.815 -6.339 1.00 0.00 H HETATM 146 H5 UNL 1 -11.622 -0.192 -5.106 1.00 0.00 H HETATM 147 H6 UNL 1 -9.747 -1.409 -5.907 1.00 0.00 H HETATM 148 H7 UNL 1 -11.109 -2.422 -5.373 1.00 0.00 H HETATM 149 H8 UNL 1 -10.489 -1.515 -8.255 1.00 0.00 H HETATM 150 H9 UNL 1 -11.815 -2.612 -7.890 1.00 0.00 H HETATM 151 H10 UNL 1 -9.889 -3.732 -8.891 1.00 0.00 H HETATM 152 H11 UNL 1 -8.787 -3.164 -7.653 1.00 0.00 H HETATM 153 H12 UNL 1 -9.266 -5.516 -7.528 1.00 0.00 H HETATM 154 H13 UNL 1 -11.061 -5.229 -7.460 1.00 0.00 H HETATM 155 H14 UNL 1 -10.074 -6.105 -5.464 1.00 0.00 H HETATM 156 H15 UNL 1 -10.882 -4.577 -5.107 1.00 0.00 H HETATM 157 H16 UNL 1 -8.659 -3.422 -5.117 1.00 0.00 H HETATM 158 H17 UNL 1 -8.899 -4.705 -3.908 1.00 0.00 H HETATM 159 H18 UNL 1 -7.670 -6.353 -5.316 1.00 0.00 H HETATM 160 H19 UNL 1 -7.489 -5.150 -6.614 1.00 0.00 H HETATM 161 H20 UNL 1 -6.222 -3.645 -5.200 1.00 0.00 H HETATM 162 H21 UNL 1 -5.436 -5.288 -5.293 1.00 0.00 H HETATM 163 H22 UNL 1 -7.188 -4.337 -2.962 1.00 0.00 H HETATM 164 H23 UNL 1 -6.424 -5.948 -3.163 1.00 0.00 H HETATM 165 H24 UNL 1 -5.115 -4.476 -1.625 1.00 0.00 H HETATM 166 H25 UNL 1 -4.198 -4.869 -3.100 1.00 0.00 H HETATM 167 H26 UNL 1 -5.811 -2.280 -2.594 1.00 0.00 H HETATM 168 H27 UNL 1 -4.842 -2.728 -4.104 1.00 0.00 H HETATM 169 H28 UNL 1 -3.719 -2.452 -1.328 1.00 0.00 H HETATM 170 H29 UNL 1 -2.799 -2.670 -2.856 1.00 0.00 H HETATM 171 H30 UNL 1 -3.644 -0.565 -3.765 1.00 0.00 H HETATM 172 H31 UNL 1 -4.525 -0.278 -2.267 1.00 0.00 H HETATM 173 H32 UNL 1 -2.429 -0.371 -0.965 1.00 0.00 H HETATM 174 H33 UNL 1 -1.478 -0.760 -2.445 1.00 0.00 H HETATM 175 H34 UNL 1 -2.921 1.888 -1.682 1.00 0.00 H HETATM 176 H35 UNL 1 -2.135 1.538 -3.297 1.00 0.00 H HETATM 177 H36 UNL 1 -0.065 0.986 -2.022 1.00 0.00 H HETATM 178 H37 UNL 1 -1.016 1.379 -0.468 1.00 0.00 H HETATM 179 H38 UNL 1 -0.568 3.488 -2.541 1.00 0.00 H HETATM 180 H39 UNL 1 -1.247 3.620 -0.896 1.00 0.00 H HETATM 181 H40 UNL 1 1.637 3.028 -1.599 1.00 0.00 H HETATM 182 H41 UNL 1 0.941 4.479 -0.811 1.00 0.00 H HETATM 183 H42 UNL 1 0.023 3.053 1.046 1.00 0.00 H HETATM 184 H43 UNL 1 0.823 1.656 0.345 1.00 0.00 H HETATM 185 H44 UNL 1 2.323 4.092 1.362 1.00 0.00 H HETATM 186 H45 UNL 1 2.028 2.649 2.329 1.00 0.00 H HETATM 187 H46 UNL 1 4.382 2.716 2.478 1.00 0.00 H HETATM 188 H47 UNL 1 6.549 2.969 1.698 1.00 0.00 H HETATM 189 H48 UNL 1 7.553 0.644 1.745 1.00 0.00 H HETATM 190 H49 UNL 1 5.924 -0.030 1.776 1.00 0.00 H HETATM 191 H50 UNL 1 7.816 -0.439 3.297 1.00 0.00 H HETATM 192 H51 UNL 1 7.672 -1.100 6.366 1.00 0.00 H HETATM 193 H52 UNL 1 4.811 -2.180 6.397 1.00 0.00 H HETATM 194 H53 UNL 1 6.388 -2.953 6.527 1.00 0.00 H HETATM 195 H54 UNL 1 5.855 -2.801 8.525 1.00 0.00 H HETATM 196 H55 UNL 1 5.649 0.881 5.546 1.00 0.00 H HETATM 197 H56 UNL 1 4.319 1.462 6.078 1.00 0.00 H HETATM 198 H57 UNL 1 3.450 2.714 5.767 1.00 0.00 H HETATM 199 H58 UNL 1 4.144 4.839 5.767 1.00 0.00 H HETATM 200 H59 UNL 1 2.397 4.954 5.775 1.00 0.00 H HETATM 201 H60 UNL 1 3.918 5.044 8.193 1.00 0.00 H HETATM 202 H61 UNL 1 1.218 3.281 6.346 1.00 0.00 H HETATM 203 H62 UNL 1 0.920 4.575 7.599 1.00 0.00 H HETATM 204 H63 UNL 1 1.045 5.433 11.426 1.00 0.00 H HETATM 205 H64 UNL 1 3.255 4.782 11.350 1.00 0.00 H HETATM 206 H65 UNL 1 2.323 3.805 12.514 1.00 0.00 H HETATM 207 H66 UNL 1 2.784 2.025 11.423 1.00 0.00 H HETATM 208 H67 UNL 1 -0.312 3.837 12.125 1.00 0.00 H HETATM 209 H68 UNL 1 -0.064 1.773 10.352 1.00 0.00 H HETATM 210 H69 UNL 1 -1.564 4.888 10.503 1.00 0.00 H HETATM 211 H70 UNL 1 -2.025 2.226 9.728 1.00 0.00 H HETATM 212 H71 UNL 1 -1.201 3.253 8.150 1.00 0.00 H HETATM 213 H72 UNL 1 -0.672 6.071 9.102 1.00 0.00 H HETATM 214 H73 UNL 1 -0.515 5.732 7.389 1.00 0.00 H HETATM 215 H74 UNL 1 -3.968 6.939 7.231 1.00 0.00 H HETATM 216 H75 UNL 1 -3.577 7.364 8.943 1.00 0.00 H HETATM 217 H76 UNL 1 -2.399 7.676 7.653 1.00 0.00 H HETATM 218 H77 UNL 1 2.595 1.322 5.630 1.00 0.00 H HETATM 219 H78 UNL 1 2.610 0.365 2.451 1.00 0.00 H HETATM 220 H79 UNL 1 0.634 0.840 3.187 1.00 0.00 H HETATM 221 H80 UNL 1 1.038 1.937 4.495 1.00 0.00 H HETATM 222 H81 UNL 1 -1.508 1.492 3.567 1.00 0.00 H HETATM 223 H82 UNL 1 -1.722 2.246 6.077 1.00 0.00 H HETATM 224 H83 UNL 1 -1.262 0.156 6.335 1.00 0.00 H HETATM 225 H84 UNL 1 -3.654 0.312 4.486 1.00 0.00 H HETATM 226 H85 UNL 1 -5.636 0.853 6.890 1.00 0.00 H HETATM 227 H86 UNL 1 -5.501 -0.805 7.488 1.00 0.00 H HETATM 228 H87 UNL 1 -5.686 -0.505 5.757 1.00 0.00 H HETATM 229 H88 UNL 1 -1.576 -1.945 5.359 1.00 0.00 H HETATM 230 H89 UNL 1 -1.249 -0.415 2.769 1.00 0.00 H HETATM 231 H90 UNL 1 -3.331 -2.255 3.424 1.00 0.00 H HETATM 232 H91 UNL 1 -1.514 -3.419 2.468 1.00 0.00 H HETATM 233 H92 UNL 1 -0.843 -2.750 0.320 1.00 0.00 H HETATM 234 H93 UNL 1 -2.214 -1.785 0.911 1.00 0.00 H HETATM 235 H94 UNL 1 0.057 -0.794 0.013 1.00 0.00 H HETATM 236 H95 UNL 1 -0.410 -3.958 5.217 1.00 0.00 H HETATM 237 H96 UNL 1 2.362 -5.386 3.162 1.00 0.00 H HETATM 238 H97 UNL 1 2.396 -3.746 3.852 1.00 0.00 H HETATM 239 H98 UNL 1 3.910 -4.730 1.722 1.00 0.00 H HETATM 240 H99 UNL 1 4.127 -2.841 3.314 1.00 0.00 H HETATM 241 HA0 UNL 1 1.839 -2.610 0.925 1.00 0.00 H HETATM 242 HA1 UNL 1 4.083 -3.799 -0.758 1.00 0.00 H HETATM 243 HA2 UNL 1 4.764 -1.811 -2.494 1.00 0.00 H HETATM 244 HA3 UNL 1 4.327 -0.185 -1.953 1.00 0.00 H HETATM 245 HA4 UNL 1 5.562 -1.083 -1.059 1.00 0.00 H HETATM 246 HA5 UNL 1 2.024 -5.573 0.671 1.00 0.00 H HETATM 247 HA6 UNL 1 0.407 -3.807 -1.337 1.00 0.00 H HETATM 248 HA7 UNL 1 -0.695 -5.598 -1.763 1.00 0.00 H HETATM 249 HA8 UNL 1 2.700 -4.629 -2.349 1.00 0.00 H HETATM 250 HA9 UNL 1 2.605 -6.732 -0.819 1.00 0.00 H HETATM 251 HB0 UNL 1 1.024 -7.114 -1.492 1.00 0.00 H HETATM 252 HB1 UNL 1 2.200 -8.429 -2.615 1.00 0.00 H HETATM 253 HB2 UNL 1 4.032 -4.285 -6.565 1.00 0.00 H HETATM 254 HB3 UNL 1 1.169 -2.475 -3.054 1.00 0.00 H HETATM 255 HB4 UNL 1 2.922 -2.903 -3.400 1.00 0.00 H HETATM 256 HB5 UNL 1 2.899 -1.713 -5.417 1.00 0.00 H HETATM 257 HB6 UNL 1 0.637 -0.494 -4.266 1.00 0.00 H HETATM 258 HB7 UNL 1 -0.075 -1.672 -5.433 1.00 0.00 H HETATM 259 HB8 UNL 1 2.417 -1.577 -6.914 1.00 0.00 H HETATM 260 HB9 UNL 1 1.030 -0.196 -10.188 1.00 0.00 H HETATM 261 HC0 UNL 1 -0.380 -0.509 -9.081 1.00 0.00 H HETATM 262 HC1 UNL 1 0.331 1.113 -9.141 1.00 0.00 H HETATM 263 HC2 UNL 1 1.743 -3.781 -6.803 1.00 0.00 H HETATM 264 HC3 UNL 1 -0.197 -4.865 -7.654 1.00 0.00 H HETATM 265 HC4 UNL 1 -0.203 -3.602 -9.390 1.00 0.00 H HETATM 266 HC5 UNL 1 -1.757 -2.356 -6.995 1.00 0.00 H HETATM 267 HC6 UNL 1 -1.907 -3.580 -5.109 1.00 0.00 H HETATM 268 HC7 UNL 1 -2.255 -3.362 -9.132 1.00 0.00 H HETATM 269 HC8 UNL 1 -2.481 -4.958 -8.424 1.00 0.00 H HETATM 270 HC9 UNL 1 -4.352 -3.825 -8.831 1.00 0.00 H HETATM 271 HD0 UNL 1 2.783 1.141 8.632 1.00 0.00 H HETATM 272 HD1 UNL 1 3.206 -0.987 8.690 1.00 0.00 H HETATM 273 HD2 UNL 1 8.172 1.078 7.196 1.00 0.00 H HETATM 274 HD3 UNL 1 7.405 3.073 7.013 1.00 0.00 H HETATM 275 HD4 UNL 1 8.609 1.679 4.473 1.00 0.00 H HETATM 276 HD5 UNL 1 10.080 0.326 4.722 1.00 0.00 H HETATM 277 HD6 UNL 1 6.044 1.341 -0.800 1.00 0.00 H HETATM 278 HD7 UNL 1 7.962 0.651 -0.494 1.00 0.00 H HETATM 279 HD8 UNL 1 7.565 3.267 -1.554 1.00 0.00 H HETATM 280 HD9 UNL 1 7.463 3.946 0.061 1.00 0.00 H HETATM 281 HE0 UNL 1 6.275 5.250 -1.376 1.00 0.00 H HETATM 282 HE1 UNL 1 5.053 4.507 -0.335 1.00 0.00 H HETATM 283 HE2 UNL 1 4.818 2.796 -2.476 1.00 0.00 H HETATM 284 HE3 UNL 1 5.922 3.940 -3.246 1.00 0.00 H HETATM 285 HE4 UNL 1 3.235 4.897 -2.087 1.00 0.00 H HETATM 286 HE5 UNL 1 4.540 5.829 -2.883 1.00 0.00 H HETATM 287 HE6 UNL 1 3.095 3.373 -4.009 1.00 0.00 H HETATM 288 HE7 UNL 1 4.435 4.223 -4.861 1.00 0.00 H HETATM 289 HE8 UNL 1 2.322 5.086 -5.815 1.00 0.00 H HETATM 290 HE9 UNL 1 3.110 6.385 -4.880 1.00 0.00 H HETATM 291 HF0 UNL 1 0.827 4.614 -3.933 1.00 0.00 H HETATM 292 HF1 UNL 1 1.590 5.889 -2.896 1.00 0.00 H HETATM 293 HF2 UNL 1 1.126 7.578 -4.707 1.00 0.00 H HETATM 294 HF3 UNL 1 0.351 6.259 -5.636 1.00 0.00 H HETATM 295 HF4 UNL 1 -1.410 6.051 -3.923 1.00 0.00 H HETATM 296 HF5 UNL 1 -0.640 7.212 -2.836 1.00 0.00 H HETATM 297 HF6 UNL 1 -1.313 8.019 -5.690 1.00 0.00 H HETATM 298 HF7 UNL 1 -0.657 8.982 -4.369 1.00 0.00 H HETATM 299 HF8 UNL 1 -3.011 9.471 -4.521 1.00 0.00 H HETATM 300 HF9 UNL 1 -2.450 8.869 -2.962 1.00 0.00 H HETATM 301 HG0 UNL 1 -4.582 7.994 -3.342 1.00 0.00 H HETATM 302 HG1 UNL 1 -3.551 6.576 -3.578 1.00 0.00 H HETATM 303 HG2 UNL 1 -5.378 6.633 -5.162 1.00 0.00 H HETATM 304 HG3 UNL 1 -5.005 8.288 -5.694 1.00 0.00 H HETATM 305 HG4 UNL 1 -3.025 7.451 -6.946 1.00 0.00 H HETATM 306 HG5 UNL 1 -4.583 6.652 -7.320 1.00 0.00 H HETATM 307 HG6 UNL 1 -3.254 4.783 -7.217 1.00 0.00 H HETATM 308 HG7 UNL 1 -3.666 4.882 -5.504 1.00 0.00 H HETATM 309 HG8 UNL 1 -2.067 5.584 -6.130 1.00 0.00 H CONECT 1 2 142 143 144 CONECT 2 3 145 146 CONECT 3 4 147 148 CONECT 4 5 149 150 CONECT 5 6 151 152 CONECT 6 7 153 154 CONECT 7 8 155 156 CONECT 8 9 157 158 CONECT 9 10 159 160 CONECT 10 11 161 162 CONECT 11 12 163 164 CONECT 12 13 165 166 CONECT 13 14 167 168 CONECT 14 15 169 170 CONECT 15 16 171 172 CONECT 16 17 173 174 CONECT 17 18 175 176 CONECT 18 19 177 178 CONECT 19 20 179 180 CONECT 20 21 181 182 CONECT 21 22 183 184 CONECT 22 23 185 186 CONECT 23 24 24 25 CONECT 25 26 187 CONECT 26 27 125 188 CONECT 27 28 189 190 CONECT 28 29 CONECT 29 30 123 191 CONECT 30 31 CONECT 31 32 34 192 CONECT 32 33 193 194 CONECT 33 195 CONECT 34 35 121 196 CONECT 35 36 CONECT 36 37 119 197 CONECT 37 38 CONECT 38 39 41 198 CONECT 39 40 199 200 CONECT 40 201 CONECT 41 42 57 202 CONECT 42 43 CONECT 43 44 52 203 CONECT 44 45 CONECT 45 46 48 204 CONECT 46 47 205 206 CONECT 47 207 CONECT 48 49 50 208 CONECT 49 209 CONECT 50 51 52 210 CONECT 51 211 CONECT 52 53 212 CONECT 53 54 213 214 CONECT 54 55 56 56 CONECT 55 215 216 217 CONECT 57 58 119 218 CONECT 58 59 CONECT 59 60 63 118 CONECT 60 61 61 62 CONECT 62 219 CONECT 63 64 220 221 CONECT 64 65 66 222 CONECT 65 223 CONECT 66 67 71 224 CONECT 67 68 225 CONECT 68 69 70 70 CONECT 69 226 227 228 CONECT 71 72 118 229 CONECT 72 73 74 230 CONECT 73 231 CONECT 74 75 77 232 CONECT 75 76 233 234 CONECT 76 235 CONECT 77 78 CONECT 78 79 82 117 CONECT 79 80 80 81 CONECT 81 236 CONECT 82 83 237 238 CONECT 83 84 85 239 CONECT 84 240 CONECT 85 86 90 241 CONECT 86 87 242 CONECT 87 88 89 89 CONECT 88 243 244 245 CONECT 90 91 117 246 CONECT 91 92 93 247 CONECT 92 248 CONECT 93 94 96 249 CONECT 94 95 250 251 CONECT 95 252 CONECT 96 97 CONECT 97 98 101 116 CONECT 98 99 99 100 CONECT 100 253 CONECT 101 102 254 255 CONECT 102 103 104 256 CONECT 103 257 CONECT 104 105 109 258 CONECT 105 106 259 CONECT 106 107 108 108 CONECT 107 260 261 262 CONECT 109 110 116 263 CONECT 110 111 112 264 CONECT 111 265 CONECT 112 113 114 266 CONECT 113 267 CONECT 114 115 268 269 CONECT 115 270 CONECT 119 120 271 CONECT 120 272 CONECT 121 122 123 273 CONECT 122 274 CONECT 123 124 275 CONECT 124 276 CONECT 125 126 127 277 CONECT 126 278 CONECT 127 128 279 280 CONECT 128 129 281 282 CONECT 129 130 283 284 CONECT 130 131 285 286 CONECT 131 132 287 288 CONECT 132 133 289 290 CONECT 133 134 291 292 CONECT 134 135 293 294 CONECT 135 136 295 296 CONECT 136 137 297 298 CONECT 137 138 299 300 CONECT 138 139 301 302 CONECT 139 140 303 304 CONECT 140 141 305 306 CONECT 141 307 308 309 END SMILES for HMDB0012031 (Ganglioside GT2 (d18:0/23:0))CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC INCHI for HMDB0012031 (Ganglioside GT2 (d18:0/23:0))InChI=1S/C95H168N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-69(115)99-58(59(110)40-38-36-34-32-30-28-20-18-16-14-12-10-8-2)52-130-88-79(122)78(121)81(67(50-104)132-88)134-89-80(123)86(82(68(51-105)133-89)135-87-57(42-53(3)106)73(116)75(118)64(47-101)131-87)141-95(92(128)129)45-62(113)72(98-56(6)109)85(140-95)77(120)66(49-103)137-94(91(126)127)44-61(112)71(97-55(5)108)84(139-94)76(119)65(48-102)136-93(90(124)125)43-60(111)70(96-54(4)107)83(138-93)74(117)63(114)46-100/h57-68,70-89,100-105,110-114,116-123H,7-52H2,1-6H3,(H,96,107)(H,97,108)(H,98,109)(H,99,115)(H,124,125)(H,126,127)(H,128,129)/t57-,58+,59-,60+,61+,62+,63-,64-,65-,66-,67-,68-,70-,71-,72-,73-,74-,75+,76-,77-,78-,79-,80-,81-,82+,83?,84?,85?,86-,87+,88-,89+,93-,94-,95+/m1/s1 3D Structure for HMDB0012031 (Ganglioside GT2 (d18:0/23:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C95H168N4O42 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2038.352 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2037.11331552 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(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-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C95H168N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-69(115)99-58(59(110)40-38-36-34-32-30-28-20-18-16-14-12-10-8-2)52-130-88-79(122)78(121)81(67(50-104)132-88)134-89-80(123)86(82(68(51-105)133-89)135-87-57(42-53(3)106)73(116)75(118)64(47-101)131-87)141-95(92(128)129)45-62(113)72(98-56(6)109)85(140-95)77(120)66(49-103)137-94(91(126)127)44-61(112)71(97-55(5)108)84(139-94)76(119)65(48-102)136-93(90(124)125)43-60(111)70(96-54(4)107)83(138-93)74(117)63(114)46-100/h57-68,70-89,100-105,110-114,116-123H,7-52H2,1-6H3,(H,96,107)(H,97,108)(H,98,109)(H,99,115)(H,124,125)(H,126,127)(H,128,129)/t57-,58+,59-,60+,61+,62+,63-,64-,65-,66-,67-,68-,70-,71-,72-,73-,74-,75+,76-,77-,78-,79-,80-,81-,82+,83?,84?,85?,86-,87+,88-,89+,93-,94-,95+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NQKAPANTZYMMJG-JKNXPPOTSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB028700 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032346 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481307 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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.