Showing metabocard for Ganglioside GT2 (d18:1/24:1(15Z)) (HMDB0012048)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:21:27 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:09 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0012048 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GT2 (d18:1/24:1(15Z)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GT2 (d18:1/24:1(15Z)) is a ganglioside. A ganglioside is a compound composed of a glycosphingolipid (ceramide and oligosaccharide) with one or more sialic acids (AKA n-acetylneuraminic acid, NANA) linked on the sugar chain. The 60+ known gangliosides differ mainly in the position and number of NANA residues. It is a component of the cell plasma membrane that modulates cell signal transduction events. It appears that they concentrate in lipid rafts. They have recently been found to be highly important in immunology. Natural and semisynthetic gangliosides are considered possible therapeutics for neurodegenerative disorders. Gangliosides are more complex glycosphingolipids in which oligosaccharide chains containing N-acetylneuraminic acid (NeuNAc) are attached to a ceramide. NeuNAc, an acetylated derivative of the carbohydrate sialic acid, makes the head groups of Gangliosides anionic. NB: the M in GM2 stands for monosialo, i.e., one NeuNAc residue. GM2 is the second monosialo ganglioside characterized, thus the subscript 2. Their structural diversity results from variation in the composition and sequence of the sugar residues. In all Gangliosides, the ceramide is linked through its C-1 to a beta-glucosyl residue, which, in turn, is bound to a beta-galactosyl residue. (Wikipedia) Particularly, Ganglioside GT2 (d18:1/24:1(15Z)) 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 HMDB0012048 (Ganglioside GT2 (d18:1/24:1(15Z)))
Mrv0541 02241203262D
142147 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
4.5598 -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
4.5598 -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
6.7032 -13.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7032 -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
4.5598 -11.7759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5598 -10.9509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8212 -10.5244 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 -10.3057 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
6.9020 -11.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6226 -11.1061 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 -11.9609 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
11.1543 -9.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1524 -10.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8659 -11.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4370 -11.1565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7235 -10.7424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7254 -9.9174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0119 -9.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2965 -9.9141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2945 -10.7391 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
9.0061 -11.9783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2908 -12.3891 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
9.0264 -13.6702 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
7.6072 -9.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0606 -10.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4052 -8.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3958 -8.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4408 -9.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9434 -6.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2419 -6.8577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7250 -7.5008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0236 -8.2698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8389 -8.3959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3557 -7.7528 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
11.1710 -7.8789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1374 -9.1650 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
9.4997 -5.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2214 -6.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5098 -7.3793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9847 -8.0155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2731 -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
13.6118 -8.2889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3234 -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
13.3751 -9.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7479 -9.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4078 -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
1.5883 -8.2021 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 -8.6221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7274 -9.4471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4404 -9.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1563 -9.4521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1592 -8.6271 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 -6.9771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1680 -6.1242 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 -6.9721 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
6.3245 -8.8002 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 -4.5328 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
7.0110 -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
8.1080 -5.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2379 -7.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6695 -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
8.0683 -3.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5220 -7.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1822 -8.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3349 -7.9819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1448 -8.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8543 -8.4087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5736 -8.8126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2832 -8.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0026 -8.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7121 -8.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4315 -8.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1410 -8.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8603 -8.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5698 -8.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2892 -8.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9987 -8.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7181 -8.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4275 -8.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1469 -8.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8564 -8.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5757 -8.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5835 -9.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8445 -7.5837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.2854 -8.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9914 -7.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2772 -7.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5625 -7.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8483 -7.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1336 -7.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4194 -7.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7046 -7.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9905 -7.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2757 -7.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5612 -7.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8470 -7.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1322 -7.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4181 -7.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7033 -7.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9892 -7.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2744 -7.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5602 -7.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8454 -7.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1312 -7.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4165 -7.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7023 -7.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9875 -7.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2734 -7.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5586 -7.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5580 -6.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
5 4 1 1 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 6 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 1 0 0 0
8 20 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 6 0 0 0
12 13 1 0 0 0 0
12 15 1 1 0 0 0
13 14 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
27 28 1 0 0 0 0
27 41 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 37 1 1 0 0 0
29 40 1 6 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 36 1 6 0 0 0
33 34 1 0 0 0 0
33 20 1 1 0 0 0
34 35 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
43 42 1 1 0 0 0
42 52 1 0 0 0 0
43 44 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
44 51 1 1 0 0 0
45 46 1 0 0 0 0
45 40 1 1 0 0 0
46 47 1 0 0 0 0
46 50 1 6 0 0 0
47 48 1 0 0 0 0
47 49 1 1 0 0 0
54 53 1 1 0 0 0
53 63 1 0 0 0 0
54 55 1 0 0 0 0
54 59 1 0 0 0 0
55 56 1 0 0 0 0
55 49 1 6 0 0 0
56 57 1 0 0 0 0
56 62 1 1 0 0 0
57 58 1 0 0 0 0
57 61 1 6 0 0 0
58 59 1 0 0 0 0
58 60 1 1 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
68 67 1 1 0 0 0
68 69 1 0 0 0 0
68 73 1 0 0 0 0
69 70 1 0 0 0 0
69 83 1 6 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 80 1 1 0 0 0
71 15 1 6 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 79 1 6 0 0 0
75 76 1 0 0 0 0
75 78 1 1 0 0 0
76 77 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
85 84 1 1 0 0 0
84 94 1 0 0 0 0
85 86 1 0 0 0 0
85 90 1 0 0 0 0
86 87 1 0 0 0 0
86 93 1 1 0 0 0
87 88 1 0 0 0 0
87 92 1 1 0 0 0
88 89 1 0 0 0 0
88 91 1 6 0 0 0
89 90 1 0 0 0 0
89 51 1 1 0 0 0
95 91 1 0 0 0 0
96 95 1 0 0 0 0
97 95 2 0 0 0 0
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 2 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 2 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
134135 1 0 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
138139 1 0 0 0 0
139140 1 0 0 0 0
140141 1 0 0 0 0
141116 1 0 0 0 0
141142 2 0 0 0 0
M END
3D MOL for HMDB0012048 (Ganglioside GT2 (d18:1/24:1(15Z)))HMDB0012048
RDKit 3D
Ganglioside GT2 (d18:1/24:1(15Z))
308313 0 0 0 0 0 0 0 0999 V2000
-2.4602 5.6499 4.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0340 6.9241 3.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5262 6.9305 3.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9826 5.8421 2.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4791 5.8302 2.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9533 4.7467 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4413 4.7629 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9975 3.7231 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6250 2.3588 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9880 1.5363 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5218 1.7556 -1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1282 0.7050 -2.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7495 -0.6831 -1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2774 -0.8544 -1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9611 -2.2210 -1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4784 -2.3558 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0762 -3.6093 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5743 -3.5929 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0650 -4.7068 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5936 -4.4380 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1737 -5.2296 1.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5921 -4.7171 1.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5022 -5.1908 2.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8351 -4.5184 2.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3946 -4.7421 1.6148 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3369 -3.6576 3.6678 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5710 -2.8877 3.5945 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2896 -1.9985 2.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2413 -1.0330 2.1235 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9421 -0.3208 0.9601 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9062 0.0363 0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4799 0.8001 -0.9490 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0582 2.2208 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5400 2.8654 -2.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9926 0.8321 -1.1101 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4313 -0.3055 -1.5608 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4893 -0.3683 -2.4992 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7013 -1.4483 -2.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1433 -2.7134 -2.4964 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7944 -3.3770 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0547 -4.7178 -1.7296 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9325 -2.8072 -3.8405 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2632 -2.5583 -3.5158 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1837 -3.5288 -3.8082 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7503 -4.0279 -2.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8742 -4.7755 -2.7825 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2654 -5.2812 -1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4259 -6.0709 -1.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0627 -3.9564 -3.2424 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9483 -3.6691 -2.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5401 -2.6438 -3.7958 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2898 -1.7522 -2.8042 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2956 -2.9674 -4.6531 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7666 -3.8074 -5.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
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3149 1 0
4150 1 0
4151 1 0
5152 1 0
5153 1 0
6154 1 0
6155 1 0
7156 1 0
7157 1 0
8158 1 0
8159 1 0
9160 1 0
10161 1 0
11162 1 0
11163 1 0
12164 1 0
12165 1 0
13166 1 0
13167 1 0
14168 1 0
14169 1 0
15170 1 0
15171 1 0
16172 1 0
16173 1 0
17174 1 0
17175 1 0
18176 1 0
18177 1 0
19178 1 0
19179 1 0
20180 1 0
20181 1 0
21182 1 0
21183 1 0
22184 1 0
22185 1 0
23186 1 0
23187 1 0
26188 1 0
27189 1 6
28190 1 0
28191 1 0
30192 1 6
32193 1 6
33194 1 0
33195 1 0
34196 1 0
35197 1 6
37198 1 6
39199 1 6
40200 1 0
40201 1 0
41202 1 0
42203 1 6
44204 1 6
46205 1 6
47206 1 0
47207 1 0
48208 1 0
49209 1 6
50210 1 0
51211 1 6
52212 1 0
53213 1 6
54214 1 0
54215 1 0
56216 1 0
56217 1 0
56218 1 0
58219 1 1
63220 1 0
64221 1 0
64222 1 0
65223 1 6
66224 1 0
67225 1 6
68226 1 0
70227 1 0
70228 1 0
70229 1 0
72230 1 0
73231 1 1
74232 1 0
75233 1 1
76234 1 0
76235 1 0
77236 1 0
82237 1 0
83238 1 0
83239 1 0
84240 1 1
85241 1 0
86242 1 1
87243 1 0
89244 1 0
89245 1 0
89246 1 0
91247 1 0
92248 1 6
93249 1 0
94250 1 6
95251 1 0
95252 1 0
96253 1 0
101254 1 0
102255 1 0
102256 1 0
103257 1 6
104258 1 0
105259 1 1
106260 1 0
108261 1 0
108262 1 0
108263 1 0
110264 1 0
111265 1 6
112266 1 0
113267 1 1
114268 1 0
115269 1 0
115270 1 0
116271 1 0
120272 1 1
121273 1 0
122274 1 1
123275 1 0
124276 1 1
125277 1 0
126278 1 6
127279 1 0
128280 1 0
129281 1 0
130282 1 0
130283 1 0
131284 1 0
131285 1 0
132286 1 0
132287 1 0
133288 1 0
133289 1 0
134290 1 0
134291 1 0
135292 1 0
135293 1 0
136294 1 0
136295 1 0
137296 1 0
137297 1 0
138298 1 0
138299 1 0
139300 1 0
139301 1 0
140302 1 0
140303 1 0
141304 1 0
141305 1 0
142306 1 0
142307 1 0
142308 1 0
M END
3D SDF for HMDB0012048 (Ganglioside GT2 (d18:1/24:1(15Z)))
Mrv0541 02241203262D
142147 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
4.5598 -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
4.5598 -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
6.7032 -13.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7032 -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
4.5598 -11.7759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5598 -10.9509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8212 -10.5244 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 -10.3057 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
6.9020 -11.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6226 -11.1061 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 -11.9609 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
11.1543 -9.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1524 -10.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8659 -11.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4370 -11.1565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7235 -10.7424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7254 -9.9174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0119 -9.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2965 -9.9141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2945 -10.7391 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
9.0061 -11.9783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2908 -12.3891 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
9.0264 -13.6702 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
7.6072 -9.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0606 -10.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4052 -8.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3958 -8.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4408 -9.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9434 -6.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2419 -6.8577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7250 -7.5008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0236 -8.2698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8389 -8.3959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3557 -7.7528 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
11.1710 -7.8789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1374 -9.1650 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
9.4997 -5.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2214 -6.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5098 -7.3793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9847 -8.0155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2731 -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
13.6118 -8.2889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3234 -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
13.3751 -9.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7479 -9.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4078 -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
1.5883 -8.2021 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 -8.6221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7274 -9.4471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4404 -9.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1563 -9.4521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1592 -8.6271 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 -6.9771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1680 -6.1242 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 -6.9721 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
6.3245 -8.8002 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 -4.5328 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
7.0110 -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
8.1080 -5.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2379 -7.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6695 -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
8.0683 -3.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5220 -7.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1822 -8.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3349 -7.9819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1448 -8.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8543 -8.4087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5736 -8.8126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2832 -8.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0026 -8.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7121 -8.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4315 -8.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1410 -8.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8603 -8.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5698 -8.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2892 -8.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9987 -8.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7181 -8.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4275 -8.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1469 -8.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8564 -8.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5757 -8.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5835 -9.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8445 -7.5837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.2854 -8.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9914 -7.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2772 -7.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5625 -7.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8483 -7.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1336 -7.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4194 -7.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7046 -7.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9905 -7.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2757 -7.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5612 -7.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8470 -7.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1322 -7.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4181 -7.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7033 -7.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9892 -7.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2744 -7.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5602 -7.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8454 -7.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1312 -7.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4165 -7.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7023 -7.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9875 -7.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2734 -7.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5586 -7.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5580 -6.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
5 4 1 1 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 6 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 1 0 0 0
8 20 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 6 0 0 0
12 13 1 0 0 0 0
12 15 1 1 0 0 0
13 14 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
27 28 1 0 0 0 0
27 41 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 37 1 1 0 0 0
29 40 1 6 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 36 1 6 0 0 0
33 34 1 0 0 0 0
33 20 1 1 0 0 0
34 35 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
43 42 1 1 0 0 0
42 52 1 0 0 0 0
43 44 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
44 51 1 1 0 0 0
45 46 1 0 0 0 0
45 40 1 1 0 0 0
46 47 1 0 0 0 0
46 50 1 6 0 0 0
47 48 1 0 0 0 0
47 49 1 1 0 0 0
54 53 1 1 0 0 0
53 63 1 0 0 0 0
54 55 1 0 0 0 0
54 59 1 0 0 0 0
55 56 1 0 0 0 0
55 49 1 6 0 0 0
56 57 1 0 0 0 0
56 62 1 1 0 0 0
57 58 1 0 0 0 0
57 61 1 6 0 0 0
58 59 1 0 0 0 0
58 60 1 1 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
68 67 1 1 0 0 0
68 69 1 0 0 0 0
68 73 1 0 0 0 0
69 70 1 0 0 0 0
69 83 1 6 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 80 1 1 0 0 0
71 15 1 6 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 79 1 6 0 0 0
75 76 1 0 0 0 0
75 78 1 1 0 0 0
76 77 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
85 84 1 1 0 0 0
84 94 1 0 0 0 0
85 86 1 0 0 0 0
85 90 1 0 0 0 0
86 87 1 0 0 0 0
86 93 1 1 0 0 0
87 88 1 0 0 0 0
87 92 1 1 0 0 0
88 89 1 0 0 0 0
88 91 1 6 0 0 0
89 90 1 0 0 0 0
89 51 1 1 0 0 0
95 91 1 0 0 0 0
96 95 1 0 0 0 0
97 95 2 0 0 0 0
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 2 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 2 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
134135 1 0 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
138139 1 0 0 0 0
139140 1 0 0 0 0
140141 1 0 0 0 0
141116 1 0 0 0 0
141142 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0012048
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C96H166N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(116)100-59(60(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-131-89-80(123)79(122)82(68(51-105)133-89)135-90-81(124)87(83(69(52-106)134-90)136-88-58(43-54(3)107)74(117)76(119)65(48-102)132-88)142-96(93(129)130)46-63(114)73(99-57(6)110)86(141-96)78(121)67(50-104)138-95(92(127)128)45-62(113)72(98-56(5)109)85(140-95)77(120)66(49-103)137-94(91(125)126)44-61(112)71(97-55(4)108)84(139-94)75(118)64(115)47-101/h21-22,39,41,58-69,71-90,101-106,111-115,117-124H,7-20,23-38,40,42-53H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,116)(H,125,126)(H,127,128)(H,129,130)/b22-21-,41-39+/t58-,59+,60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,83+,84?,85?,86?,87-,88+,89-,90+,94-,95-,96+/m1/s1
> <INCHI_KEY>
UOLRWXAEDHDFAY-XDKSZJFMSA-N
> <FORMULA>
C96H166N4O42
> <MOLECULAR_WEIGHT>
2048.3468
> <EXACT_MASS>
2047.097665456
> <JCHEM_ACCEPTOR_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
219.8400970329018
> <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,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.62
> <JCHEM_LOGP>
2.269516384
> <ALOGPS_LOGS>
-4.37
> <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>
-3.9476121977780165
> <JCHEM_POLAR_SURFACE_AREA>
740.5000000000005
> <JCHEM_REFRACTIVITY>
494.68409999999983
> <JCHEM_ROTATABLE_BOND_COUNT>
69
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.80e-02 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,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0012048 (Ganglioside GT2 (d18:1/24:1(15Z)))HMDB0012048
RDKit 3D
Ganglioside GT2 (d18:1/24:1(15Z))
308313 0 0 0 0 0 0 0 0999 V2000
-2.4602 5.6499 4.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4881 -3.0532 4.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1714 -0.7588 -3.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8016 0.5446 -5.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3272 0.9689 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8109 3.0807 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9058 1.6687 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4360 0.8612 2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9899 -1.1406 4.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9190 -0.4271 5.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6283 -1.8399 6.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4612 -4.5910 5.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4335 -3.1610 8.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2337 -4.7143 8.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9723 -5.7834 7.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0404 -4.9594 9.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8422 -3.0128 8.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7564 -3.8861 6.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7050 -5.8637 8.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7435 -4.7651 9.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1339 -4.2171 6.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2643 -3.1765 8.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5210 -4.8509 9.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5363 -6.1017 8.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3435 -3.6082 8.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 -5.2935 9.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6537 -4.5461 7.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0001 -4.2371 6.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4306 -6.6562 6.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1243 -6.8878 7.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7926 -7.6558 5.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3411 -5.9386 4.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0484 -6.7956 5.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5655 -5.1658 5.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6584 -7.6799 3.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1482 -6.0628 2.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8463 -7.2084 3.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7327 -5.6989 4.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3835 -5.7047 2.5004 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 2 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
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20 21 1 0
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31 32 1 0
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32 35 1 0
35 36 1 0
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40 41 1 0
39 42 1 0
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43 44 1 0
44 45 1 0
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49 50 1 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
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55 57 2 0
42 58 1 0
58 59 1 0
60 59 1 1
60 61 1 0
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61 63 1 0
60 64 1 0
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72 73 1 0
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79 78 1 6
79 80 1 0
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80 82 1 0
79 83 1 0
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86 87 1 0
87 88 1 0
88 89 1 0
88 90 2 0
86 91 1 0
91 92 1 0
92 93 1 0
92 94 1 0
94 95 1 0
95 96 1 0
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98 97 1 6
98 99 1 0
99100 2 0
99101 1 0
98102 1 0
102103 1 0
103104 1 0
103105 1 0
105106 1 0
106107 1 0
107108 1 0
107109 2 0
105110 1 0
110111 1 0
111112 1 0
111113 1 0
113114 1 0
113115 1 0
115116 1 0
110117 1 0
91118 1 0
72119 1 0
58120 1 0
120121 1 0
35122 1 0
122123 1 0
122124 1 0
124125 1 0
27126 1 0
126127 1 0
126128 1 0
128129 2 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
141142 1 0
124 30 1 0
120 37 1 0
53 44 1 0
119 60 1 0
118 79 1 0
117 98 1 0
1143 1 0
1144 1 0
1145 1 0
2146 1 0
2147 1 0
3148 1 0
3149 1 0
4150 1 0
4151 1 0
5152 1 0
5153 1 0
6154 1 0
6155 1 0
7156 1 0
7157 1 0
8158 1 0
8159 1 0
9160 1 0
10161 1 0
11162 1 0
11163 1 0
12164 1 0
12165 1 0
13166 1 0
13167 1 0
14168 1 0
14169 1 0
15170 1 0
15171 1 0
16172 1 0
16173 1 0
17174 1 0
17175 1 0
18176 1 0
18177 1 0
19178 1 0
19179 1 0
20180 1 0
20181 1 0
21182 1 0
21183 1 0
22184 1 0
22185 1 0
23186 1 0
23187 1 0
26188 1 0
27189 1 6
28190 1 0
28191 1 0
30192 1 6
32193 1 6
33194 1 0
33195 1 0
34196 1 0
35197 1 6
37198 1 6
39199 1 6
40200 1 0
40201 1 0
41202 1 0
42203 1 6
44204 1 6
46205 1 6
47206 1 0
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50210 1 0
51211 1 6
52212 1 0
53213 1 6
54214 1 0
54215 1 0
56216 1 0
56217 1 0
56218 1 0
58219 1 1
63220 1 0
64221 1 0
64222 1 0
65223 1 6
66224 1 0
67225 1 6
68226 1 0
70227 1 0
70228 1 0
70229 1 0
72230 1 0
73231 1 1
74232 1 0
75233 1 1
76234 1 0
76235 1 0
77236 1 0
82237 1 0
83238 1 0
83239 1 0
84240 1 1
85241 1 0
86242 1 1
87243 1 0
89244 1 0
89245 1 0
89246 1 0
91247 1 0
92248 1 6
93249 1 0
94250 1 6
95251 1 0
95252 1 0
96253 1 0
101254 1 0
102255 1 0
102256 1 0
103257 1 6
104258 1 0
105259 1 1
106260 1 0
108261 1 0
108262 1 0
108263 1 0
110264 1 0
111265 1 6
112266 1 0
113267 1 1
114268 1 0
115269 1 0
115270 1 0
116271 1 0
120272 1 1
121273 1 0
122274 1 1
123275 1 0
124276 1 1
125277 1 0
126278 1 6
127279 1 0
128280 1 0
129281 1 0
130282 1 0
130283 1 0
131284 1 0
131285 1 0
132286 1 0
132287 1 0
133288 1 0
133289 1 0
134290 1 0
134291 1 0
135292 1 0
135293 1 0
136294 1 0
136295 1 0
137296 1 0
137297 1 0
138298 1 0
138299 1 0
139300 1 0
139301 1 0
140302 1 0
140303 1 0
141304 1 0
141305 1 0
142306 1 0
142307 1 0
142308 1 0
M END
PDB for HMDB0012048 (Ganglioside GT2 (d18:1/24:1(15Z)))HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 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 -20.731 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 20.821 -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 19.482 -20.825 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 18.151 -20.052 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 18.154 -18.512 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 16.822 -17.739 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 15.487 -18.506 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 15.483 -20.046 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 16.811 -22.359 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 15.476 -23.126 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 -17.987 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 -11.365 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 22.371 -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 24.870 -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 -7.015 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 12.174 -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 30.937 -16.450 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 32.262 -15.664 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 33.605 -16.418 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 34.929 -15.632 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 36.272 -16.386 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 37.597 -15.600 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 38.939 -16.354 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 40.264 -15.569 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 41.607 -16.323 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 42.931 -15.537 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 44.274 -16.291 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 45.598 -15.505 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 46.941 -16.259 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 48.265 -15.473 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 49.608 -16.227 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 30.956 -17.990 0.000 0.00 0.00 O+0 HETATM 116 N UNK 0 29.576 -14.156 0.000 0.00 0.00 N+0 HETATM 117 C UNK 0 50.933 -15.441 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 61.584 -13.362 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 60.251 -14.133 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 58.917 -13.364 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 57.583 -14.135 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 56.249 -13.366 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 54.916 -14.137 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 53.582 -13.368 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 52.249 -14.139 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 50.915 -13.370 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 49.581 -13.371 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 48.248 -14.142 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 46.913 -13.373 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 45.580 -14.144 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 44.246 -13.375 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 42.913 -14.146 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 41.579 -13.377 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 40.246 -14.148 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 38.911 -13.379 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 37.578 -14.150 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 36.244 -13.381 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 34.911 -14.152 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 33.577 -13.383 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 32.244 -14.154 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 30.909 -13.385 0.000 0.00 0.00 C+0 HETATM 142 O UNK 0 30.908 -11.845 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 10 CONECT 6 5 7 21 CONECT 7 6 8 CONECT 8 7 9 17 20 CONECT 9 8 10 CONECT 10 5 9 11 CONECT 11 10 12 16 CONECT 12 11 13 15 CONECT 13 12 14 CONECT 14 13 CONECT 15 12 71 CONECT 16 11 CONECT 17 8 18 19 CONECT 18 17 CONECT 19 17 CONECT 20 8 33 CONECT 21 6 CONECT 22 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 31 CONECT 27 26 28 41 CONECT 28 27 29 CONECT 29 28 30 37 40 CONECT 30 29 31 CONECT 31 26 30 32 CONECT 32 31 33 36 CONECT 33 32 34 20 CONECT 34 33 35 CONECT 35 34 CONECT 36 32 CONECT 37 29 38 39 CONECT 38 37 CONECT 39 37 CONECT 40 29 45 CONECT 41 27 CONECT 42 43 52 CONECT 43 42 44 48 CONECT 44 43 45 51 CONECT 45 44 46 40 CONECT 46 45 47 50 CONECT 47 46 48 49 CONECT 48 43 47 CONECT 49 47 55 CONECT 50 46 CONECT 51 44 89 CONECT 52 42 CONECT 53 54 63 CONECT 54 53 55 59 CONECT 55 54 56 49 CONECT 56 55 57 62 CONECT 57 56 58 61 CONECT 58 57 59 60 CONECT 59 54 58 CONECT 60 58 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 99 141 CONECT 117 114 CONECT 118 119 CONECT 119 118 120 CONECT 120 119 121 CONECT 121 120 122 CONECT 122 121 123 CONECT 123 122 124 CONECT 124 123 125 CONECT 125 124 126 CONECT 126 125 127 CONECT 127 126 128 CONECT 128 127 129 CONECT 129 128 130 CONECT 130 129 131 CONECT 131 130 132 CONECT 132 131 133 CONECT 133 132 134 CONECT 134 133 135 CONECT 135 134 136 CONECT 136 135 137 CONECT 137 136 138 CONECT 138 137 139 CONECT 139 138 140 CONECT 140 139 141 CONECT 141 140 116 142 CONECT 142 141 MASTER 0 0 0 0 0 0 0 0 142 0 294 0 END 3D PDB for HMDB0012048 (Ganglioside GT2 (d18:1/24:1(15Z)))COMPND HMDB0012048 HETATM 1 C1 UNL 1 -2.460 5.650 4.017 1.00 0.00 C HETATM 2 C2 UNL 1 -3.034 6.924 3.483 1.00 0.00 C HETATM 3 C3 UNL 1 -4.526 6.930 3.388 1.00 0.00 C HETATM 4 C4 UNL 1 -4.983 5.842 2.439 1.00 0.00 C HETATM 5 C5 UNL 1 -6.479 5.830 2.307 1.00 0.00 C HETATM 6 C6 UNL 1 -6.953 4.747 1.330 1.00 0.00 C HETATM 7 C7 UNL 1 -8.441 4.763 1.241 1.00 0.00 C HETATM 8 C8 UNL 1 -8.998 3.723 0.307 1.00 0.00 C HETATM 9 C9 UNL 1 -8.625 2.359 0.704 1.00 0.00 C HETATM 10 C10 UNL 1 -7.988 1.536 -0.065 1.00 0.00 C HETATM 11 C11 UNL 1 -7.522 1.756 -1.433 1.00 0.00 C HETATM 12 C12 UNL 1 -8.128 0.705 -2.386 1.00 0.00 C HETATM 13 C13 UNL 1 -7.750 -0.683 -1.880 1.00 0.00 C HETATM 14 C14 UNL 1 -6.277 -0.854 -1.787 1.00 0.00 C HETATM 15 C15 UNL 1 -5.961 -2.221 -1.163 1.00 0.00 C HETATM 16 C16 UNL 1 -4.478 -2.356 -1.016 1.00 0.00 C HETATM 17 C17 UNL 1 -4.076 -3.609 -0.259 1.00 0.00 C HETATM 18 C18 UNL 1 -2.574 -3.593 -0.089 1.00 0.00 C HETATM 19 C19 UNL 1 -2.065 -4.707 0.821 1.00 0.00 C HETATM 20 C20 UNL 1 -0.594 -4.438 0.928 1.00 0.00 C HETATM 21 C21 UNL 1 0.174 -5.230 1.930 1.00 0.00 C HETATM 22 C22 UNL 1 1.592 -4.717 1.871 1.00 0.00 C HETATM 23 C23 UNL 1 2.502 -5.191 2.954 1.00 0.00 C HETATM 24 C24 UNL 1 3.835 -4.518 2.682 1.00 0.00 C HETATM 25 O1 UNL 1 4.395 -4.742 1.615 1.00 0.00 O HETATM 26 N1 UNL 1 4.337 -3.658 3.668 1.00 0.00 N HETATM 27 C25 UNL 1 5.571 -2.888 3.595 1.00 0.00 C HETATM 28 C26 UNL 1 5.290 -1.998 2.330 1.00 0.00 C HETATM 29 O2 UNL 1 6.241 -1.033 2.124 1.00 0.00 O HETATM 30 C27 UNL 1 5.942 -0.321 0.960 1.00 0.00 C HETATM 31 O3 UNL 1 6.906 0.036 0.118 1.00 0.00 O HETATM 32 C28 UNL 1 6.480 0.800 -0.949 1.00 0.00 C HETATM 33 C29 UNL 1 7.058 2.221 -0.919 1.00 0.00 C HETATM 34 O4 UNL 1 6.540 2.865 -2.066 1.00 0.00 O HETATM 35 C30 UNL 1 4.993 0.832 -1.110 1.00 0.00 C HETATM 36 O5 UNL 1 4.431 -0.305 -1.561 1.00 0.00 O HETATM 37 C31 UNL 1 3.489 -0.368 -2.499 1.00 0.00 C HETATM 38 O6 UNL 1 2.701 -1.448 -2.340 1.00 0.00 O HETATM 39 C32 UNL 1 3.143 -2.713 -2.496 1.00 0.00 C HETATM 40 C33 UNL 1 3.794 -3.377 -1.367 1.00 0.00 C HETATM 41 O7 UNL 1 4.055 -4.718 -1.730 1.00 0.00 O HETATM 42 C34 UNL 1 3.932 -2.807 -3.840 1.00 0.00 C HETATM 43 O8 UNL 1 5.263 -2.558 -3.516 1.00 0.00 O HETATM 44 C35 UNL 1 6.184 -3.529 -3.808 1.00 0.00 C HETATM 45 O9 UNL 1 6.750 -4.028 -2.606 1.00 0.00 O HETATM 46 C36 UNL 1 7.874 -4.775 -2.782 1.00 0.00 C HETATM 47 C37 UNL 1 8.265 -5.281 -1.381 1.00 0.00 C HETATM 48 O10 UNL 1 9.426 -6.071 -1.495 1.00 0.00 O HETATM 49 C38 UNL 1 9.063 -3.956 -3.242 1.00 0.00 C HETATM 50 O11 UNL 1 9.948 -3.669 -2.209 1.00 0.00 O HETATM 51 C39 UNL 1 8.540 -2.644 -3.796 1.00 0.00 C HETATM 52 O12 UNL 1 8.290 -1.752 -2.804 1.00 0.00 O HETATM 53 C40 UNL 1 7.296 -2.967 -4.653 1.00 0.00 C HETATM 54 C41 UNL 1 7.767 -3.807 -5.788 1.00 0.00 C HETATM 55 C42 UNL 1 6.762 -4.095 -6.809 1.00 0.00 C HETATM 56 C43 UNL 1 5.565 -3.277 -7.023 1.00 0.00 C HETATM 57 O13 UNL 1 6.918 -5.066 -7.532 1.00 0.00 O HETATM 58 C44 UNL 1 3.381 -1.621 -4.562 1.00 0.00 C HETATM 59 O14 UNL 1 3.201 -1.542 -5.887 1.00 0.00 O HETATM 60 C45 UNL 1 1.812 -1.426 -6.199 1.00 0.00 C HETATM 61 C46 UNL 1 1.181 -2.724 -5.976 1.00 0.00 C HETATM 62 O15 UNL 1 -0.072 -2.933 -5.908 1.00 0.00 O HETATM 63 O16 UNL 1 1.930 -3.889 -5.821 1.00 0.00 O HETATM 64 C47 UNL 1 1.698 -1.205 -7.725 1.00 0.00 C HETATM 65 C48 UNL 1 0.258 -0.993 -8.082 1.00 0.00 C HETATM 66 O17 UNL 1 0.160 -0.710 -9.452 1.00 0.00 O HETATM 67 C49 UNL 1 -0.408 0.118 -7.239 1.00 0.00 C HETATM 68 N2 UNL 1 -1.612 -0.347 -6.634 1.00 0.00 N HETATM 69 C50 UNL 1 -2.859 -0.152 -7.289 1.00 0.00 C HETATM 70 C51 UNL 1 -4.098 -0.663 -6.597 1.00 0.00 C HETATM 71 O18 UNL 1 -2.982 0.411 -8.388 1.00 0.00 O HETATM 72 C52 UNL 1 0.652 0.636 -6.361 1.00 0.00 C HETATM 73 C53 UNL 1 0.379 1.741 -5.431 1.00 0.00 C HETATM 74 O19 UNL 1 -0.408 1.481 -4.350 1.00 0.00 O HETATM 75 C54 UNL 1 -0.038 3.085 -5.979 1.00 0.00 C HETATM 76 C55 UNL 1 0.825 3.399 -7.159 1.00 0.00 C HETATM 77 O20 UNL 1 0.623 4.657 -7.714 1.00 0.00 O HETATM 78 O21 UNL 1 -1.388 3.090 -6.189 1.00 0.00 O HETATM 79 C56 UNL 1 -2.110 4.019 -5.391 1.00 0.00 C HETATM 80 C57 UNL 1 -3.554 3.687 -5.631 1.00 0.00 C HETATM 81 O22 UNL 1 -4.510 4.244 -5.012 1.00 0.00 O HETATM 82 O23 UNL 1 -3.901 2.733 -6.565 1.00 0.00 O HETATM 83 C58 UNL 1 -1.924 5.428 -5.820 1.00 0.00 C HETATM 84 C59 UNL 1 -2.749 6.361 -4.998 1.00 0.00 C HETATM 85 O24 UNL 1 -2.339 7.678 -5.379 1.00 0.00 O HETATM 86 C60 UNL 1 -2.451 6.126 -3.534 1.00 0.00 C HETATM 87 N3 UNL 1 -3.637 6.292 -2.770 1.00 0.00 N HETATM 88 C61 UNL 1 -3.801 7.476 -1.981 1.00 0.00 C HETATM 89 C62 UNL 1 -4.992 7.750 -1.142 1.00 0.00 C HETATM 90 O25 UNL 1 -2.907 8.387 -1.954 1.00 0.00 O HETATM 91 C63 UNL 1 -1.654 4.901 -3.281 1.00 0.00 C HETATM 92 C64 UNL 1 -1.776 4.583 -1.776 1.00 0.00 C HETATM 93 O26 UNL 1 -1.536 5.713 -1.023 1.00 0.00 O HETATM 94 C65 UNL 1 -0.811 3.479 -1.401 1.00 0.00 C HETATM 95 C66 UNL 1 0.623 4.007 -1.639 1.00 0.00 C HETATM 96 O27 UNL 1 0.808 5.185 -0.865 1.00 0.00 O HETATM 97 O28 UNL 1 -0.869 3.161 -0.093 1.00 0.00 O HETATM 98 C67 UNL 1 -1.219 1.879 0.292 1.00 0.00 C HETATM 99 C68 UNL 1 -0.482 0.800 -0.387 1.00 0.00 C HETATM 100 O29 UNL 1 -0.650 -0.420 -0.078 1.00 0.00 O HETATM 101 O30 UNL 1 0.448 0.975 -1.409 1.00 0.00 O HETATM 102 C69 UNL 1 -2.684 1.681 -0.148 1.00 0.00 C HETATM 103 C70 UNL 1 -3.552 2.450 0.798 1.00 0.00 C HETATM 104 O31 UNL 1 -2.993 3.719 0.990 1.00 0.00 O HETATM 105 C71 UNL 1 -3.472 1.775 2.143 1.00 0.00 C HETATM 106 N4 UNL 1 -4.407 0.685 2.182 1.00 0.00 N HETATM 107 C72 UNL 1 -5.558 0.675 3.032 1.00 0.00 C HETATM 108 C73 UNL 1 -6.515 -0.431 3.074 1.00 0.00 C HETATM 109 O32 UNL 1 -5.731 1.678 3.773 1.00 0.00 O HETATM 110 C74 UNL 1 -2.055 1.365 2.467 1.00 0.00 C HETATM 111 C75 UNL 1 -2.054 -0.091 2.866 1.00 0.00 C HETATM 112 O33 UNL 1 -3.121 -0.262 3.794 1.00 0.00 O HETATM 113 C76 UNL 1 -0.803 -0.376 3.656 1.00 0.00 C HETATM 114 O34 UNL 1 0.286 -0.221 2.839 1.00 0.00 O HETATM 115 C77 UNL 1 -0.862 -1.796 4.237 1.00 0.00 C HETATM 116 O35 UNL 1 0.266 -2.077 4.979 1.00 0.00 O HETATM 117 O36 UNL 1 -1.112 1.792 1.633 1.00 0.00 O HETATM 118 O37 UNL 1 -1.925 3.793 -4.030 1.00 0.00 O HETATM 119 O38 UNL 1 1.210 -0.397 -5.612 1.00 0.00 O HETATM 120 C78 UNL 1 4.154 -0.460 -3.908 1.00 0.00 C HETATM 121 O39 UNL 1 4.042 0.694 -4.614 1.00 0.00 O HETATM 122 C79 UNL 1 4.339 1.383 0.186 1.00 0.00 C HETATM 123 O40 UNL 1 4.241 2.756 0.152 1.00 0.00 O HETATM 124 C80 UNL 1 5.160 0.969 1.374 1.00 0.00 C HETATM 125 O41 UNL 1 4.395 0.639 2.484 1.00 0.00 O HETATM 126 C81 UNL 1 5.758 -2.025 4.748 1.00 0.00 C HETATM 127 O42 UNL 1 6.973 -1.316 4.693 1.00 0.00 O HETATM 128 C82 UNL 1 5.617 -2.575 6.094 1.00 0.00 C HETATM 129 C83 UNL 1 5.472 -3.823 6.494 1.00 0.00 C HETATM 130 C84 UNL 1 5.351 -4.102 7.969 1.00 0.00 C HETATM 131 C85 UNL 1 4.069 -4.755 8.296 1.00 0.00 C HETATM 132 C86 UNL 1 2.829 -4.020 7.894 1.00 0.00 C HETATM 133 C87 UNL 1 1.661 -4.804 8.449 1.00 0.00 C HETATM 134 C88 UNL 1 0.312 -4.212 8.091 1.00 0.00 C HETATM 135 C89 UNL 1 -0.715 -5.037 8.819 1.00 0.00 C HETATM 136 C90 UNL 1 -2.133 -4.642 8.581 1.00 0.00 C HETATM 137 C91 UNL 1 -2.593 -4.816 7.146 1.00 0.00 C HETATM 138 C92 UNL 1 -2.472 -6.290 6.765 1.00 0.00 C HETATM 139 C93 UNL 1 -2.931 -6.584 5.381 1.00 0.00 C HETATM 140 C94 UNL 1 -4.389 -6.250 5.141 1.00 0.00 C HETATM 141 C95 UNL 1 -4.795 -6.588 3.721 1.00 0.00 C HETATM 142 C96 UNL 1 -6.234 -6.271 3.439 1.00 0.00 C HETATM 143 H1 UNL 1 -1.641 5.263 3.340 1.00 0.00 H HETATM 144 H2 UNL 1 -3.160 4.846 4.206 1.00 0.00 H HETATM 145 H3 UNL 1 -1.918 5.859 4.996 1.00 0.00 H HETATM 146 H4 UNL 1 -2.582 7.114 2.479 1.00 0.00 H HETATM 147 H5 UNL 1 -2.692 7.782 4.113 1.00 0.00 H HETATM 148 H6 UNL 1 -4.999 6.773 4.386 1.00 0.00 H HETATM 149 H7 UNL 1 -4.838 7.903 2.962 1.00 0.00 H HETATM 150 H8 UNL 1 -4.477 5.974 1.471 1.00 0.00 H HETATM 151 H9 UNL 1 -4.648 4.865 2.866 1.00 0.00 H HETATM 152 H10 UNL 1 -6.818 6.827 1.970 1.00 0.00 H HETATM 153 H11 UNL 1 -6.927 5.620 3.303 1.00 0.00 H HETATM 154 H12 UNL 1 -6.545 5.033 0.332 1.00 0.00 H HETATM 155 H13 UNL 1 -6.536 3.800 1.718 1.00 0.00 H HETATM 156 H14 UNL 1 -8.830 5.759 0.950 1.00 0.00 H HETATM 157 H15 UNL 1 -8.831 4.549 2.284 1.00 0.00 H HETATM 158 H16 UNL 1 -10.123 3.764 0.383 1.00 0.00 H HETATM 159 H17 UNL 1 -8.776 4.014 -0.724 1.00 0.00 H HETATM 160 H18 UNL 1 -8.925 2.060 1.724 1.00 0.00 H HETATM 161 H19 UNL 1 -7.756 0.517 0.353 1.00 0.00 H HETATM 162 H20 UNL 1 -6.434 1.791 -1.546 1.00 0.00 H HETATM 163 H21 UNL 1 -7.903 2.712 -1.820 1.00 0.00 H HETATM 164 H22 UNL 1 -9.211 0.847 -2.371 1.00 0.00 H HETATM 165 H23 UNL 1 -7.692 0.881 -3.366 1.00 0.00 H HETATM 166 H24 UNL 1 -8.107 -1.406 -2.675 1.00 0.00 H HETATM 167 H25 UNL 1 -8.298 -0.935 -0.973 1.00 0.00 H HETATM 168 H26 UNL 1 -5.840 -0.049 -1.161 1.00 0.00 H HETATM 169 H27 UNL 1 -5.822 -0.860 -2.797 1.00 0.00 H HETATM 170 H28 UNL 1 -6.321 -2.976 -1.890 1.00 0.00 H HETATM 171 H29 UNL 1 -6.447 -2.351 -0.184 1.00 0.00 H HETATM 172 H30 UNL 1 -4.015 -2.412 -2.040 1.00 0.00 H HETATM 173 H31 UNL 1 -4.075 -1.449 -0.559 1.00 0.00 H HETATM 174 H32 UNL 1 -4.352 -4.481 -0.877 1.00 0.00 H HETATM 175 H33 UNL 1 -4.602 -3.658 0.710 1.00 0.00 H HETATM 176 H34 UNL 1 -2.221 -2.614 0.301 1.00 0.00 H HETATM 177 H35 UNL 1 -2.110 -3.742 -1.086 1.00 0.00 H HETATM 178 H36 UNL 1 -2.584 -4.741 1.777 1.00 0.00 H HETATM 179 H37 UNL 1 -2.231 -5.656 0.270 1.00 0.00 H HETATM 180 H38 UNL 1 -0.475 -3.361 1.176 1.00 0.00 H HETATM 181 H39 UNL 1 -0.151 -4.597 -0.090 1.00 0.00 H HETATM 182 H40 UNL 1 -0.270 -5.181 2.944 1.00 0.00 H HETATM 183 H41 UNL 1 0.138 -6.314 1.631 1.00 0.00 H HETATM 184 H42 UNL 1 1.524 -3.610 1.925 1.00 0.00 H HETATM 185 H43 UNL 1 2.020 -5.076 0.901 1.00 0.00 H HETATM 186 H44 UNL 1 2.142 -4.974 3.964 1.00 0.00 H HETATM 187 H45 UNL 1 2.607 -6.287 2.855 1.00 0.00 H HETATM 188 H46 UNL 1 3.802 -3.500 4.584 1.00 0.00 H HETATM 189 H47 UNL 1 6.445 -3.459 3.283 1.00 0.00 H HETATM 190 H48 UNL 1 4.282 -1.617 2.483 1.00 0.00 H HETATM 191 H49 UNL 1 5.262 -2.699 1.488 1.00 0.00 H HETATM 192 H50 UNL 1 5.159 -0.961 0.445 1.00 0.00 H HETATM 193 H51 UNL 1 6.977 0.347 -1.846 1.00 0.00 H HETATM 194 H52 UNL 1 8.141 2.136 -1.005 1.00 0.00 H HETATM 195 H53 UNL 1 6.719 2.788 -0.056 1.00 0.00 H HETATM 196 H54 UNL 1 7.049 2.614 -2.870 1.00 0.00 H HETATM 197 H55 UNL 1 4.724 1.640 -1.817 1.00 0.00 H HETATM 198 H56 UNL 1 2.938 0.601 -2.664 1.00 0.00 H HETATM 199 H57 UNL 1 2.196 -3.338 -2.716 1.00 0.00 H HETATM 200 H58 UNL 1 3.071 -3.446 -0.532 1.00 0.00 H HETATM 201 H59 UNL 1 4.692 -2.881 -0.957 1.00 0.00 H HETATM 202 H60 UNL 1 3.352 -4.979 -2.364 1.00 0.00 H HETATM 203 H61 UNL 1 3.802 -3.789 -4.278 1.00 0.00 H HETATM 204 H62 UNL 1 5.719 -4.373 -4.305 1.00 0.00 H HETATM 205 H63 UNL 1 7.755 -5.678 -3.391 1.00 0.00 H HETATM 206 H64 UNL 1 7.448 -5.776 -0.867 1.00 0.00 H HETATM 207 H65 UNL 1 8.560 -4.370 -0.799 1.00 0.00 H HETATM 208 H66 UNL 1 9.324 -6.779 -2.177 1.00 0.00 H HETATM 209 H67 UNL 1 9.641 -4.488 -4.014 1.00 0.00 H HETATM 210 H68 UNL 1 9.738 -2.876 -1.699 1.00 0.00 H HETATM 211 H69 UNL 1 9.267 -2.222 -4.505 1.00 0.00 H HETATM 212 H70 UNL 1 9.028 -1.118 -2.600 1.00 0.00 H HETATM 213 H71 UNL 1 7.029 -1.963 -5.095 1.00 0.00 H HETATM 214 H72 UNL 1 8.299 -4.745 -5.477 1.00 0.00 H HETATM 215 H73 UNL 1 8.598 -3.241 -6.326 1.00 0.00 H HETATM 216 H74 UNL 1 4.727 -3.739 -6.469 1.00 0.00 H HETATM 217 H75 UNL 1 5.679 -2.235 -6.640 1.00 0.00 H HETATM 218 H76 UNL 1 5.264 -3.181 -8.093 1.00 0.00 H HETATM 219 H77 UNL 1 2.292 -1.472 -4.133 1.00 0.00 H HETATM 220 H78 UNL 1 2.400 -4.244 -6.656 1.00 0.00 H HETATM 221 H79 UNL 1 2.408 -0.484 -8.111 1.00 0.00 H HETATM 222 H80 UNL 1 1.981 -2.197 -8.169 1.00 0.00 H HETATM 223 H81 UNL 1 -0.292 -1.946 -7.947 1.00 0.00 H HETATM 224 H82 UNL 1 0.929 -0.200 -9.790 1.00 0.00 H HETATM 225 H83 UNL 1 -0.742 0.840 -8.052 1.00 0.00 H HETATM 226 H84 UNL 1 -1.628 -0.820 -5.719 1.00 0.00 H HETATM 227 H85 UNL 1 -3.970 -0.582 -5.491 1.00 0.00 H HETATM 228 H86 UNL 1 -4.995 -0.093 -6.865 1.00 0.00 H HETATM 229 H87 UNL 1 -4.289 -1.730 -6.828 1.00 0.00 H HETATM 230 H88 UNL 1 1.501 0.948 -7.043 1.00 0.00 H HETATM 231 H89 UNL 1 1.411 1.976 -4.963 1.00 0.00 H HETATM 232 H90 UNL 1 -0.566 0.555 -4.128 1.00 0.00 H HETATM 233 H91 UNL 1 0.200 3.860 -5.211 1.00 0.00 H HETATM 234 H92 UNL 1 1.884 3.437 -6.753 1.00 0.00 H HETATM 235 H93 UNL 1 0.757 2.673 -7.990 1.00 0.00 H HETATM 236 H94 UNL 1 1.325 4.813 -8.377 1.00 0.00 H HETATM 237 H95 UNL 1 -4.847 2.366 -6.633 1.00 0.00 H HETATM 238 H96 UNL 1 -2.312 5.502 -6.874 1.00 0.00 H HETATM 239 H97 UNL 1 -0.874 5.786 -5.750 1.00 0.00 H HETATM 240 H98 UNL 1 -3.827 6.365 -5.229 1.00 0.00 H HETATM 241 H99 UNL 1 -1.692 8.048 -4.757 1.00 0.00 H HETATM 242 HA0 UNL 1 -1.778 7.004 -3.253 1.00 0.00 H HETATM 243 HA1 UNL 1 -4.414 5.616 -2.717 1.00 0.00 H HETATM 244 HA2 UNL 1 -4.678 7.744 -0.090 1.00 0.00 H HETATM 245 HA3 UNL 1 -5.742 6.961 -1.365 1.00 0.00 H HETATM 246 HA4 UNL 1 -5.475 8.715 -1.431 1.00 0.00 H HETATM 247 HA5 UNL 1 -0.587 5.184 -3.492 1.00 0.00 H HETATM 248 HA6 UNL 1 -2.794 4.244 -1.627 1.00 0.00 H HETATM 249 HA7 UNL 1 -1.065 6.437 -1.461 1.00 0.00 H HETATM 250 HA8 UNL 1 -0.993 2.670 -2.102 1.00 0.00 H HETATM 251 HA9 UNL 1 0.876 4.123 -2.684 1.00 0.00 H HETATM 252 HB0 UNL 1 1.374 3.323 -1.194 1.00 0.00 H HETATM 253 HB1 UNL 1 1.444 5.749 -1.401 1.00 0.00 H HETATM 254 HB2 UNL 1 0.648 0.307 -2.110 1.00 0.00 H HETATM 255 HB3 UNL 1 -2.919 0.577 -0.121 1.00 0.00 H HETATM 256 HB4 UNL 1 -2.860 1.990 -1.159 1.00 0.00 H HETATM 257 HB5 UNL 1 -4.617 2.524 0.483 1.00 0.00 H HETATM 258 HB6 UNL 1 -2.380 3.736 1.740 1.00 0.00 H HETATM 259 HB7 UNL 1 -3.867 2.541 2.873 1.00 0.00 H HETATM 260 HB8 UNL 1 -4.239 -0.140 1.569 1.00 0.00 H HETATM 261 HB9 UNL 1 -6.683 -0.822 4.109 1.00 0.00 H HETATM 262 HC0 UNL 1 -6.105 -1.326 2.522 1.00 0.00 H HETATM 263 HC1 UNL 1 -7.497 -0.217 2.618 1.00 0.00 H HETATM 264 HC2 UNL 1 -1.837 1.887 3.467 1.00 0.00 H HETATM 265 HC3 UNL 1 -2.170 -0.799 2.039 1.00 0.00 H HETATM 266 HC4 UNL 1 -3.454 -1.197 3.738 1.00 0.00 H HETATM 267 HC5 UNL 1 -0.723 0.292 4.545 1.00 0.00 H HETATM 268 HC6 UNL 1 0.934 -0.965 2.876 1.00 0.00 H HETATM 269 HC7 UNL 1 -0.966 -2.487 3.374 1.00 0.00 H HETATM 270 HC8 UNL 1 -1.738 -1.904 4.907 1.00 0.00 H HETATM 271 HC9 UNL 1 0.488 -3.053 4.806 1.00 0.00 H HETATM 272 HD0 UNL 1 5.171 -0.759 -3.771 1.00 0.00 H HETATM 273 HD1 UNL 1 3.802 0.545 -5.584 1.00 0.00 H HETATM 274 HD2 UNL 1 3.327 0.969 0.301 1.00 0.00 H HETATM 275 HD3 UNL 1 3.811 3.081 -0.684 1.00 0.00 H HETATM 276 HD4 UNL 1 5.906 1.669 1.707 1.00 0.00 H HETATM 277 HD5 UNL 1 3.436 0.861 2.362 1.00 0.00 H HETATM 278 HD6 UNL 1 4.990 -1.141 4.640 1.00 0.00 H HETATM 279 HD7 UNL 1 6.919 -0.427 5.085 1.00 0.00 H HETATM 280 HD8 UNL 1 5.628 -1.840 6.959 1.00 0.00 H HETATM 281 HD9 UNL 1 5.461 -4.591 5.755 1.00 0.00 H HETATM 282 HE0 UNL 1 5.433 -3.161 8.560 1.00 0.00 H HETATM 283 HE1 UNL 1 6.234 -4.714 8.308 1.00 0.00 H HETATM 284 HE2 UNL 1 3.972 -5.783 7.835 1.00 0.00 H HETATM 285 HE3 UNL 1 4.040 -4.959 9.397 1.00 0.00 H HETATM 286 HE4 UNL 1 2.842 -3.013 8.386 1.00 0.00 H HETATM 287 HE5 UNL 1 2.756 -3.886 6.797 1.00 0.00 H HETATM 288 HE6 UNL 1 1.705 -5.864 8.131 1.00 0.00 H HETATM 289 HE7 UNL 1 1.744 -4.765 9.565 1.00 0.00 H HETATM 290 HE8 UNL 1 0.134 -4.217 6.995 1.00 0.00 H HETATM 291 HE9 UNL 1 0.264 -3.177 8.426 1.00 0.00 H HETATM 292 HF0 UNL 1 -0.521 -4.851 9.919 1.00 0.00 H HETATM 293 HF1 UNL 1 -0.536 -6.102 8.612 1.00 0.00 H HETATM 294 HF2 UNL 1 -2.344 -3.608 8.932 1.00 0.00 H HETATM 295 HF3 UNL 1 -2.795 -5.294 9.196 1.00 0.00 H HETATM 296 HF4 UNL 1 -3.654 -4.546 7.081 1.00 0.00 H HETATM 297 HF5 UNL 1 -2.000 -4.237 6.428 1.00 0.00 H HETATM 298 HF6 UNL 1 -1.431 -6.656 6.869 1.00 0.00 H HETATM 299 HF7 UNL 1 -3.124 -6.888 7.461 1.00 0.00 H HETATM 300 HF8 UNL 1 -2.793 -7.656 5.103 1.00 0.00 H HETATM 301 HF9 UNL 1 -2.341 -5.939 4.674 1.00 0.00 H HETATM 302 HG0 UNL 1 -5.048 -6.796 5.835 1.00 0.00 H HETATM 303 HG1 UNL 1 -4.565 -5.166 5.292 1.00 0.00 H HETATM 304 HG2 UNL 1 -4.658 -7.680 3.552 1.00 0.00 H HETATM 305 HG3 UNL 1 -4.148 -6.063 2.994 1.00 0.00 H HETATM 306 HG4 UNL 1 -6.846 -7.208 3.308 1.00 0.00 H HETATM 307 HG5 UNL 1 -6.733 -5.699 4.245 1.00 0.00 H HETATM 308 HG6 UNL 1 -6.383 -5.705 2.500 1.00 0.00 H CONECT 1 2 143 144 145 CONECT 2 3 146 147 CONECT 3 4 148 149 CONECT 4 5 150 151 CONECT 5 6 152 153 CONECT 6 7 154 155 CONECT 7 8 156 157 CONECT 8 9 158 159 CONECT 9 10 10 160 CONECT 10 11 161 CONECT 11 12 162 163 CONECT 12 13 164 165 CONECT 13 14 166 167 CONECT 14 15 168 169 CONECT 15 16 170 171 CONECT 16 17 172 173 CONECT 17 18 174 175 CONECT 18 19 176 177 CONECT 19 20 178 179 CONECT 20 21 180 181 CONECT 21 22 182 183 CONECT 22 23 184 185 CONECT 23 24 186 187 CONECT 24 25 25 26 CONECT 26 27 188 CONECT 27 28 126 189 CONECT 28 29 190 191 CONECT 29 30 CONECT 30 31 124 192 CONECT 31 32 CONECT 32 33 35 193 CONECT 33 34 194 195 CONECT 34 196 CONECT 35 36 122 197 CONECT 36 37 CONECT 37 38 120 198 CONECT 38 39 CONECT 39 40 42 199 CONECT 40 41 200 201 CONECT 41 202 CONECT 42 43 58 203 CONECT 43 44 CONECT 44 45 53 204 CONECT 45 46 CONECT 46 47 49 205 CONECT 47 48 206 207 CONECT 48 208 CONECT 49 50 51 209 CONECT 50 210 CONECT 51 52 53 211 CONECT 52 212 CONECT 53 54 213 CONECT 54 55 214 215 CONECT 55 56 57 57 CONECT 56 216 217 218 CONECT 58 59 120 219 CONECT 59 60 CONECT 60 61 64 119 CONECT 61 62 62 63 CONECT 63 220 CONECT 64 65 221 222 CONECT 65 66 67 223 CONECT 66 224 CONECT 67 68 72 225 CONECT 68 69 226 CONECT 69 70 71 71 CONECT 70 227 228 229 CONECT 72 73 119 230 CONECT 73 74 75 231 CONECT 74 232 CONECT 75 76 78 233 CONECT 76 77 234 235 CONECT 77 236 CONECT 78 79 CONECT 79 80 83 118 CONECT 80 81 81 82 CONECT 82 237 CONECT 83 84 238 239 CONECT 84 85 86 240 CONECT 85 241 CONECT 86 87 91 242 CONECT 87 88 243 CONECT 88 89 90 90 CONECT 89 244 245 246 CONECT 91 92 118 247 CONECT 92 93 94 248 CONECT 93 249 CONECT 94 95 97 250 CONECT 95 96 251 252 CONECT 96 253 CONECT 97 98 CONECT 98 99 102 117 CONECT 99 100 100 101 CONECT 101 254 CONECT 102 103 255 256 CONECT 103 104 105 257 CONECT 104 258 CONECT 105 106 110 259 CONECT 106 107 260 CONECT 107 108 109 109 CONECT 108 261 262 263 CONECT 110 111 117 264 CONECT 111 112 113 265 CONECT 112 266 CONECT 113 114 115 267 CONECT 114 268 CONECT 115 116 269 270 CONECT 116 271 CONECT 120 121 272 CONECT 121 273 CONECT 122 123 124 274 CONECT 123 275 CONECT 124 125 276 CONECT 125 277 CONECT 126 127 128 278 CONECT 127 279 CONECT 128 129 129 280 CONECT 129 130 281 CONECT 130 131 282 283 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 142 306 307 308 END SMILES for HMDB0012048 (Ganglioside GT2 (d18:1/24:1(15Z)))CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC INCHI for HMDB0012048 (Ganglioside GT2 (d18:1/24:1(15Z)))InChI=1S/C96H166N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(116)100-59(60(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-131-89-80(123)79(122)82(68(51-105)133-89)135-90-81(124)87(83(69(52-106)134-90)136-88-58(43-54(3)107)74(117)76(119)65(48-102)132-88)142-96(93(129)130)46-63(114)73(99-57(6)110)86(141-96)78(121)67(50-104)138-95(92(127)128)45-62(113)72(98-56(5)109)85(140-95)77(120)66(49-103)137-94(91(125)126)44-61(112)71(97-55(4)108)84(139-94)75(118)64(115)47-101/h21-22,39,41,58-69,71-90,101-106,111-115,117-124H,7-20,23-38,40,42-53H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,116)(H,125,126)(H,127,128)(H,129,130)/b22-21-,41-39+/t58-,59+,60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,83+,84?,85?,86?,87-,88+,89-,90+,94-,95-,96+/m1/s1 3D Structure for HMDB0012048 (Ganglioside GT2 (d18:1/24:1(15Z))) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C96H166N4O42 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2048.3468 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2047.097665456 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-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,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C96H166N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(116)100-59(60(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-131-89-80(123)79(122)82(68(51-105)133-89)135-90-81(124)87(83(69(52-106)134-90)136-88-58(43-54(3)107)74(117)76(119)65(48-102)132-88)142-96(93(129)130)46-63(114)73(99-57(6)110)86(141-96)78(121)67(50-104)138-95(92(127)128)45-62(113)72(98-56(5)109)85(140-95)77(120)66(49-103)137-94(91(125)126)44-61(112)71(97-55(4)108)84(139-94)75(118)64(115)47-101/h21-22,39,41,58-69,71-90,101-106,111-115,117-124H,7-20,23-38,40,42-53H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,116)(H,125,126)(H,127,128)(H,129,130)/b22-21-,41-39+/t58-,59+,60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,83+,84?,85?,86?,87-,88+,89-,90+,94-,95-,96+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UOLRWXAEDHDFAY-XDKSZJFMSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as gangliosides. These are lipid molecules composed of a glycosphingolipid (ceramide and saccharide) with one or more sialic acids linked on the sugar chain. They are usually oligoglycosylceramides derived from lactosylceramide and containing a sialic acid residue such as N-acetylneuraminic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Gangliosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB028717 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 53481324 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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.