Showing metabocard for Ganglioside GD1a (d18:1/26:1(17Z)) (HMDB0011806)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:17:17 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:02 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0011806 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GD1a (d18:1/26:1(17Z)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GD1a (d18:1/26:1(17Z)) 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 GD1a (d18:1/26:1(17Z)) is a GD1a 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 HMDB0011806 (Ganglioside GD1a (d18:1/26:1(17Z)))
Mrv0541 02241202022D
135140 0 0 1 0 999 V2000
37.7568 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.0423 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3279 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.6133 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8989 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1843 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4699 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7554 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0410 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3264 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6120 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8975 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1830 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4685 -6.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7880 -7.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5070 -7.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2169 -7.3079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.9359 -7.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.6458 -7.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3650 -7.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0748 -7.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7938 -7.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5037 -7.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2227 -7.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9325 -7.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6516 -7.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3614 -7.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0805 -7.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7904 -7.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5095 -7.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2193 -7.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9383 -7.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9451 -8.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2077 -6.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.6483 -7.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7815 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0670 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3525 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6380 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9236 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2090 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4946 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7801 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0656 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3512 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6367 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9222 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9222 -5.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9128 -22.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1984 -21.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4839 -22.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1984 -20.8815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9128 -20.4690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6273 -20.8815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3417 -20.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3417 -19.6440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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11.9128 -19.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1984 -19.2315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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9.7210 -18.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.4839 -19.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2661 -19.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6786 -19.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5792 -20.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.6273 -21.7065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6147 -16.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3273 -16.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3236 -17.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0362 -17.9157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7526 -17.5064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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14.0437 -16.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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16.1963 -14.2129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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16.9052 -15.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0473 -15.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3385 -14.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9014 -16.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6140 -16.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1851 -16.6878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4818 -12.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1952 -12.5677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9107 -12.9786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6242 -12.5644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6222 -11.7394 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9069 -11.3286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1934 -11.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9049 -10.5036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3358 -11.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3396 -12.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5195 -12.5644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0188 -12.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0555 -13.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7877 -14.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3602 -14.0793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.6280 -13.6990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.5913 -12.8748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.8592 -12.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1638 -12.9385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2005 -13.7627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9326 -14.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9694 -14.9671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.2740 -15.4110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.3119 -16.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0689 -16.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5171 -15.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7015 -15.3474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9684 -12.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1839 -12.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3487 -11.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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15.7489 -9.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5477 -9.1200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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17.5672 -8.1188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.7684 -8.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9440 -8.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5025 -10.0910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5281 -10.1212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
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11 12 1 0 0 0 0
13 12 1 0 0 0 0
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16 15 1 0 0 0 0
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18 17 1 0 0 0 0
19 18 1 0 0 0 0
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21 20 1 0 0 0 0
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26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 1 0 0 0 0
18 33 1 1 0 0 0
17 34 1 6 0 0 0
35 32 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 34 1 0 0 0 0
47 48 2 0 0 0 0
14 36 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
53 52 1 1 0 0 0
53 54 1 0 0 0 0
53 58 1 0 0 0 0
54 55 1 0 0 0 0
54 69 1 6 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 65 1 1 0 0 0
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57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 64 1 6 0 0 0
60 61 1 0 0 0 0
60 63 1 1 0 0 0
61 62 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
71 70 1 1 0 0 0
70 80 1 0 0 0 0
71 72 1 0 0 0 0
71 76 1 0 0 0 0
72 73 1 0 0 0 0
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131132 1 0 0 0 0
131 15 1 1 0 0 0
M END
3D MOL for HMDB0011806 (Ganglioside GD1a (d18:1/26:1(17Z)))HMDB0011806
RDKit 3D
Ganglioside GD1a (d18:1/26:1(17Z))
298303 0 0 0 0 0 0 0 0999 V2000
5.3602 -4.9393 -7.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0092 -5.4151 -6.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7613 -4.2340 -5.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7475 -3.1541 -5.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3647 -1.9146 -5.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2754 -0.8785 -4.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9281 0.3776 -4.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7907 1.4075 -4.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1609 1.5299 -5.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9237 1.3388 -5.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8718 0.9675 -4.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8261 2.0395 -4.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3457 1.9686 -3.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2416 0.7768 -4.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7428 0.5061 -5.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7715 -0.5817 -5.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3325 -1.8780 -4.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4208 -2.8916 -4.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6962 -2.6472 -4.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7935 -2.6196 -2.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0897 -1.6763 -1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3542 -0.2169 -1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5174 0.5709 -0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7280 2.0339 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9058 2.8027 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9050 4.2548 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5334 4.7796 -1.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1668 5.1022 0.4776 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0412 6.5297 0.3535 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6018 7.3451 1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0800 6.9853 2.6717 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5232 7.8225 3.7138 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4680 8.3333 4.3452 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0465 7.8440 5.5609 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4501 7.8563 5.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0611 7.4581 6.7040 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7143 6.5859 5.9129 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4443 5.9597 7.0930 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5050 4.5602 6.9258 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6403 4.0827 7.6001 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6484 2.7433 7.8091 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5795 2.3289 9.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7007 2.9178 9.8968 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7972 1.9475 6.8406 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7156 0.6063 7.1914 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5459 -0.2648 6.5543 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2341 -0.9633 7.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6701 -1.9449 8.1943 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0056 -1.4505 9.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3817 -2.4899 10.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6955 -2.7455 7.3747 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4387 -2.1580 7.4959 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0660 -2.6271 5.8810 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2265 -3.3932 5.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7874 -4.5339 4.6055 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2768 -5.6008 5.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1796 -6.2470 4.9154 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9416 -5.9271 5.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0892 -6.6201 5.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3088 -5.7680 3.5740 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8247 -4.4945 3.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9463 -5.8218 2.6502 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5293 -5.6872 1.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
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98247 1 1
99248 1 0
100249 1 6
101250 1 0
103251 1 0
103252 1 0
103253 1 0
105254 1 0
106255 1 1
107256 1 0
108257 1 1
109258 1 0
110259 1 0
110260 1 0
111261 1 0
113262 1 1
114263 1 0
115264 1 1
116265 1 0
117266 1 6
118267 1 0
119268 1 1
120269 1 0
121270 1 0
122271 1 0
123272 1 0
123273 1 0
124274 1 0
124275 1 0
125276 1 0
125277 1 0
126278 1 0
126279 1 0
127280 1 0
127281 1 0
128282 1 0
128283 1 0
129284 1 0
129285 1 0
130286 1 0
130287 1 0
131288 1 0
131289 1 0
132290 1 0
132291 1 0
133292 1 0
133293 1 0
134294 1 0
134295 1 0
135296 1 0
135297 1 0
135298 1 0
M END
3D SDF for HMDB0011806 (Ganglioside GD1a (d18:1/26:1(17Z)))
Mrv0541 02241202022D
135140 0 0 1 0 999 V2000
37.7568 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.0423 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3279 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.6133 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8989 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1843 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4699 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7554 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0410 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3264 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6120 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8975 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1830 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4685 -6.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7880 -7.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5070 -7.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2169 -7.3079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.9359 -7.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.6458 -7.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3650 -7.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0748 -7.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7938 -7.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5037 -7.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2227 -7.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9325 -7.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6516 -7.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3614 -7.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0805 -7.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7904 -7.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5095 -7.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2193 -7.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9383 -7.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9451 -8.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2077 -6.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.6483 -7.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7815 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0670 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3525 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6380 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9236 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2090 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4946 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7801 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0656 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3512 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6367 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9222 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9222 -5.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9128 -22.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1984 -21.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4839 -22.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1984 -20.8815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9128 -20.4690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6273 -20.8815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3417 -20.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3417 -19.6440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6273 -19.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9128 -19.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1984 -19.2315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1984 -18.4065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4597 -17.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7210 -18.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8177 -18.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4839 -19.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2661 -19.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6786 -19.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5792 -20.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9928 -18.7705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6273 -21.7065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6147 -16.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3273 -16.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3236 -17.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0362 -17.9157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7526 -17.5064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7563 -16.6814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0437 -16.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4725 -16.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4652 -17.9222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7265 -17.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8984 -16.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0548 -13.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7674 -14.2065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7637 -15.0315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4763 -15.4472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1926 -15.0379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1963 -14.2129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4837 -13.7972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9126 -13.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9052 -15.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0473 -15.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3385 -14.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9014 -16.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6140 -16.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1851 -16.6878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4818 -12.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1952 -12.5677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9107 -12.9786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6242 -12.5644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6222 -11.7394 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9069 -11.3286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1934 -11.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9049 -10.5036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3358 -11.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3396 -12.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5195 -12.5644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0188 -12.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0555 -13.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7877 -14.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3602 -14.0793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.6280 -13.6990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.5913 -12.8748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.8592 -12.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1638 -12.9385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2005 -13.7627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9326 -14.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9694 -14.9671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.2740 -15.4110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.3119 -16.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0689 -16.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5171 -15.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7015 -15.3474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9684 -12.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1839 -12.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3487 -11.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2867 -12.4310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7489 -9.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5477 -9.1200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1257 -9.7086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.9245 -9.5023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1452 -8.7075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.5672 -8.1188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.7684 -8.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9440 -8.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5025 -10.0910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5281 -10.1212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 2 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 1 0 0 0 0
18 33 1 1 0 0 0
17 34 1 6 0 0 0
35 32 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 34 1 0 0 0 0
47 48 2 0 0 0 0
14 36 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
53 52 1 1 0 0 0
53 54 1 0 0 0 0
53 58 1 0 0 0 0
54 55 1 0 0 0 0
54 69 1 6 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 65 1 1 0 0 0
56 68 1 6 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 64 1 6 0 0 0
60 61 1 0 0 0 0
60 63 1 1 0 0 0
61 62 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
71 70 1 1 0 0 0
70 80 1 0 0 0 0
71 72 1 0 0 0 0
71 76 1 0 0 0 0
72 73 1 0 0 0 0
72 79 1 1 0 0 0
73 74 1 0 0 0 0
73 68 1 1 0 0 0
74 75 1 0 0 0 0
74 78 1 6 0 0 0
75 76 1 0 0 0 0
75 77 1 1 0 0 0
82 81 1 1 0 0 0
81 91 1 0 0 0 0
82 83 1 0 0 0 0
82 87 1 0 0 0 0
83 84 1 0 0 0 0
83 90 1 1 0 0 0
84 85 1 0 0 0 0
84 77 1 1 0 0 0
85 86 1 0 0 0 0
85 89 1 6 0 0 0
86 87 1 0 0 0 0
86 88 1 1 0 0 0
92 89 1 0 0 0 0
93 92 1 0 0 0 0
94 92 2 0 0 0 0
96 95 1 1 0 0 0
95105 1 0 0 0 0
96 97 1 0 0 0 0
96101 1 0 0 0 0
97 98 1 0 0 0 0
97 88 1 1 0 0 0
98 99 1 0 0 0 0
98104 1 1 0 0 0
99100 1 0 0 0 0
99103 1 6 0 0 0
100101 1 0 0 0 0
100102 1 1 0 0 0
106107 1 0 0 0 0
107108 2 0 0 0 0
107109 1 0 0 0 0
110109 1 1 0 0 0
110111 1 0 0 0 0
110115 1 0 0 0 0
111112 1 0 0 0 0
111125 1 6 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
113122 1 1 0 0 0
113104 1 6 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
116121 1 6 0 0 0
117118 1 0 0 0 0
117120 1 1 0 0 0
118119 1 0 0 0 0
122123 2 0 0 0 0
122124 1 0 0 0 0
127126 1 1 0 0 0
126135 1 0 0 0 0
127128 1 0 0 0 0
127132 1 0 0 0 0
128129 1 0 0 0 0
128102 1 6 0 0 0
129130 1 0 0 0 0
129134 1 1 0 0 0
130131 1 0 0 0 0
130133 1 6 0 0 0
131132 1 0 0 0 0
131 15 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0011806
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C93H163N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(111)96-58(59(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-124-87-76(117)75(116)80(66(51-101)127-87)130-89-78(119)85(135-93(91(122)123)46-61(108)70(95-56(5)105)83(133-93)72(113)63(110)48-98)81(67(52-102)128-89)131-86-57(44-54(3)103)79(73(114)64(49-99)125-86)129-88-77(118)84(74(115)65(50-100)126-88)134-92(90(120)121)45-60(107)69(94-55(4)104)82(132-92)71(112)62(109)47-97/h20-21,40,42,57-67,69-89,97-102,106-110,112-119H,6-19,22-39,41,43-53H2,1-5H3,(H,94,104)(H,95,105)(H,96,111)(H,120,121)(H,122,123)/b21-20-,42-40+/t57-,58+,59-,60+,61+,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-,73+,74+,75-,76-,77-,78-,79-,80-,81+,82?,83?,84+,85-,86+,87-,88+,89+,92+,93+/m1/s1
> <INCHI_KEY>
TVWNDOQQVDIXCC-IDBPRDGOSA-N
> <FORMULA>
C93H163N3O39
> <MOLECULAR_WEIGHT>
1947.286
> <EXACT_MASS>
1946.086372489
> <JCHEM_ACCEPTOR_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
213.5805623743297
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
2.41
> <JCHEM_LOGP>
3.7900520150000014
> <ALOGPS_LOGS>
-4.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.144349716543318
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5411132010091304
> <JCHEM_PKA_STRONGEST_BASIC>
-3.685478687168658
> <JCHEM_POLAR_SURFACE_AREA>
674.1000000000003
> <JCHEM_REFRACTIVITY>
476.0280999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
67
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.59e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0011806 (Ganglioside GD1a (d18:1/26:1(17Z)))HMDB0011806
RDKit 3D
Ganglioside GD1a (d18:1/26:1(17Z))
298303 0 0 0 0 0 0 0 0999 V2000
5.3602 -4.9393 -7.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0092 -5.4151 -6.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7613 -4.2340 -5.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7475 -3.1541 -5.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3647 -1.9146 -5.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2754 -0.8785 -4.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9281 0.3776 -4.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7907 1.4075 -4.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1609 1.5299 -5.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9237 1.3388 -5.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8718 0.9675 -4.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8261 2.0395 -4.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3457 1.9686 -3.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2416 0.7768 -4.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7428 0.5061 -5.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7715 -0.5817 -5.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3325 -1.8780 -4.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4208 -2.8916 -4.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6962 -2.6472 -4.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7935 -2.6196 -2.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0897 -1.6763 -1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3542 -0.2169 -1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5174 0.5709 -0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7280 2.0339 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9058 2.8027 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9050 4.2548 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5334 4.7796 -1.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
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84 85 1 0
53 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
88 90 2 0
44 91 1 0
91 92 1 0
93 92 1 1
93 94 1 0
94 95 2 0
94 96 1 0
93 97 1 0
97 98 1 0
98 99 1 0
98100 1 0
100101 1 0
101102 1 0
102103 1 0
102104 2 0
100105 1 0
105106 1 0
106107 1 0
106108 1 0
108109 1 0
108110 1 0
110111 1 0
105112 1 0
91113 1 0
113114 1 0
37115 1 0
115116 1 0
115117 1 0
117118 1 0
29119 1 0
119120 1 0
119121 1 0
121122 2 0
122123 1 0
123124 1 0
124125 1 0
125126 1 0
126127 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
117 32 1 0
113 39 1 0
86 46 1 0
112 93 1 0
84 55 1 0
83 64 1 0
1136 1 0
1137 1 0
1138 1 0
2139 1 0
2140 1 0
3141 1 0
3142 1 0
4143 1 0
4144 1 0
5145 1 0
5146 1 0
6147 1 0
6148 1 0
7149 1 0
7150 1 0
8151 1 0
8152 1 0
9153 1 0
10154 1 0
11155 1 0
11156 1 0
12157 1 0
12158 1 0
13159 1 0
13160 1 0
14161 1 0
14162 1 0
15163 1 0
15164 1 0
16165 1 0
16166 1 0
17167 1 0
17168 1 0
18169 1 0
18170 1 0
19171 1 0
19172 1 0
20173 1 0
20174 1 0
21175 1 0
21176 1 0
22177 1 0
22178 1 0
23179 1 0
23180 1 0
24181 1 0
24182 1 0
25183 1 0
25184 1 0
28185 1 0
29186 1 6
30187 1 0
30188 1 0
32189 1 6
34190 1 1
35191 1 0
35192 1 0
36193 1 0
37194 1 6
39195 1 6
41196 1 6
42197 1 0
42198 1 0
43199 1 0
44200 1 6
46201 1 6
48202 1 1
49203 1 0
49204 1 0
50205 1 0
51206 1 1
52207 1 0
53208 1 1
55209 1 1
57210 1 6
58211 1 0
58212 1 0
59213 1 0
60214 1 6
61215 1 0
62216 1 6
67217 1 0
68218 1 0
68219 1 0
69220 1 6
70221 1 0
71222 1 6
72223 1 0
74224 1 0
74225 1 0
74226 1 0
76227 1 0
77228 1 6
78229 1 0
79230 1 1
80231 1 0
81232 1 0
81233 1 0
82234 1 0
84235 1 6
85236 1 0
86237 1 6
87238 1 0
87239 1 0
89240 1 0
89241 1 0
89242 1 0
91243 1 6
96244 1 0
97245 1 0
97246 1 0
98247 1 1
99248 1 0
100249 1 6
101250 1 0
103251 1 0
103252 1 0
103253 1 0
105254 1 0
106255 1 1
107256 1 0
108257 1 1
109258 1 0
110259 1 0
110260 1 0
111261 1 0
113262 1 1
114263 1 0
115264 1 1
116265 1 0
117266 1 6
118267 1 0
119268 1 1
120269 1 0
121270 1 0
122271 1 0
123272 1 0
123273 1 0
124274 1 0
124275 1 0
125276 1 0
125277 1 0
126278 1 0
126279 1 0
127280 1 0
127281 1 0
128282 1 0
128283 1 0
129284 1 0
129285 1 0
130286 1 0
130287 1 0
131288 1 0
131289 1 0
132290 1 0
132291 1 0
133292 1 0
133293 1 0
134294 1 0
134295 1 0
135296 1 0
135297 1 0
135298 1 0
M END
PDB for HMDB0011806 (Ganglioside GD1a (d18:1/26:1(17Z)))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 70.479 -11.276 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 69.146 -12.046 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 67.812 -11.276 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 66.478 -12.046 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 65.145 -11.276 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 63.811 -12.046 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 62.477 -11.276 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 61.143 -12.046 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 59.810 -11.276 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 58.476 -11.276 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 57.142 -12.046 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 55.809 -11.276 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 54.475 -12.046 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 53.141 -11.276 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 33.204 -13.671 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 34.546 -14.426 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 35.872 -13.641 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 37.214 -14.397 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 38.539 -13.612 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 39.881 -14.367 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 41.206 -13.582 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 42.548 -14.337 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 43.874 -13.552 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 45.216 -14.307 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 46.541 -13.522 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 47.883 -14.277 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 49.208 -13.492 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 50.550 -14.248 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 51.875 -13.463 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 53.218 -14.218 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 54.543 -13.433 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 55.885 -14.188 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 37.231 -15.937 0.000 0.00 0.00 O+0 HETATM 34 N UNK 0 35.854 -12.101 0.000 0.00 0.00 N+0 HETATM 35 C UNK 0 57.210 -13.403 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 51.859 -12.101 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 50.525 -11.331 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 49.191 -12.101 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 47.858 -11.331 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 46.524 -12.101 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 45.190 -11.331 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 43.857 -12.101 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 42.523 -11.331 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 41.189 -12.101 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 39.856 -11.331 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 38.522 -12.101 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 37.188 -11.331 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 37.188 -9.791 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 22.237 -41.289 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 20.904 -40.519 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 19.570 -41.289 0.000 0.00 0.00 O+0 HETATM 52 N UNK 0 20.904 -38.979 0.000 0.00 0.00 N+0 HETATM 53 C UNK 0 22.237 -38.209 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 23.571 -38.979 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 24.905 -38.209 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 24.905 -36.669 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 23.571 -35.899 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 22.237 -36.669 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 20.904 -35.899 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 20.904 -34.359 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 19.525 -33.563 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 18.146 -34.359 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 22.060 -33.785 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 19.570 -36.669 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 26.630 -36.836 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 27.400 -35.799 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 27.215 -38.522 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 26.120 -35.038 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 23.571 -40.519 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 23.547 -30.351 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 24.878 -31.127 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 24.871 -32.667 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 26.201 -33.443 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 27.538 -32.679 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 27.545 -31.139 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 26.215 -30.363 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 28.882 -30.375 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 28.868 -33.455 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 23.756 -33.486 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 22.210 -31.115 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 26.236 -25.743 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 27.566 -26.519 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 27.559 -28.059 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 28.889 -28.835 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 30.226 -28.071 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 30.233 -26.531 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 28.903 -25.755 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 31.570 -25.767 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 31.556 -28.847 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 26.222 -28.823 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 24.899 -26.507 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 31.549 -30.387 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 32.879 -31.163 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 30.212 -31.151 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 28.899 -24.233 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 30.231 -23.460 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 31.567 -24.227 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 32.899 -23.454 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 32.895 -21.914 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 31.560 -21.147 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 30.228 -21.920 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 31.556 -19.607 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 34.227 -21.141 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 34.234 -24.221 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 27.103 -23.454 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 41.102 -23.914 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 41.170 -25.453 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 42.537 -26.163 0.000 0.00 0.00 O+0 HETATM 109 N UNK 0 39.872 -26.281 0.000 0.00 0.00 N+0 HETATM 110 C UNK 0 38.506 -25.571 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 38.437 -24.033 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 37.071 -23.323 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 35.772 -24.152 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 35.841 -25.690 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 37.208 -26.400 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 37.276 -27.939 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 35.978 -28.767 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 36.049 -30.358 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 37.462 -31.092 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 34.565 -28.033 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 38.643 -28.648 0.000 0.00 0.00 O+0 HETATM 122 C UNK 0 35.408 -22.724 0.000 0.00 0.00 C+0 HETATM 123 O UNK 0 33.943 -22.644 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 36.118 -21.431 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 39.735 -23.205 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 29.398 -17.409 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 30.889 -17.024 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 31.968 -18.123 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 33.459 -17.738 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 33.871 -16.254 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 32.792 -15.155 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 31.301 -15.540 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 35.362 -15.869 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 34.538 -18.837 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 28.986 -18.893 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 36 CONECT 15 16 131 CONECT 16 15 17 CONECT 17 16 18 34 CONECT 18 17 19 33 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 35 CONECT 33 18 CONECT 34 17 47 CONECT 35 32 CONECT 36 37 14 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 34 48 CONECT 48 47 CONECT 49 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 54 58 CONECT 54 53 55 69 CONECT 55 54 56 CONECT 56 55 57 65 68 CONECT 57 56 58 CONECT 58 53 57 59 CONECT 59 58 60 64 CONECT 60 59 61 63 CONECT 61 60 62 CONECT 62 61 CONECT 63 60 CONECT 64 59 CONECT 65 56 66 67 CONECT 66 65 CONECT 67 65 CONECT 68 56 73 CONECT 69 54 CONECT 70 71 80 CONECT 71 70 72 76 CONECT 72 71 73 79 CONECT 73 72 74 68 CONECT 74 73 75 78 CONECT 75 74 76 77 CONECT 76 71 75 CONECT 77 75 84 CONECT 78 74 CONECT 79 72 CONECT 80 70 CONECT 81 82 91 CONECT 82 81 83 87 CONECT 83 82 84 90 CONECT 84 83 85 77 CONECT 85 84 86 89 CONECT 86 85 87 88 CONECT 87 82 86 CONECT 88 86 97 CONECT 89 85 92 CONECT 90 83 CONECT 91 81 CONECT 92 89 93 94 CONECT 93 92 CONECT 94 92 CONECT 95 96 105 CONECT 96 95 97 101 CONECT 97 96 98 88 CONECT 98 97 99 104 CONECT 99 98 100 103 CONECT 100 99 101 102 CONECT 101 96 100 CONECT 102 100 128 CONECT 103 99 CONECT 104 98 113 CONECT 105 95 CONECT 106 107 CONECT 107 106 108 109 CONECT 108 107 CONECT 109 107 110 CONECT 110 109 111 115 CONECT 111 110 112 125 CONECT 112 111 113 CONECT 113 112 114 122 104 CONECT 114 113 115 CONECT 115 110 114 116 CONECT 116 115 117 121 CONECT 117 116 118 120 CONECT 118 117 119 CONECT 119 118 CONECT 120 117 CONECT 121 116 CONECT 122 113 123 124 CONECT 123 122 CONECT 124 122 CONECT 125 111 CONECT 126 127 135 CONECT 127 126 128 132 CONECT 128 127 129 102 CONECT 129 128 130 134 CONECT 130 129 131 133 CONECT 131 130 132 15 CONECT 132 127 131 CONECT 133 130 CONECT 134 129 CONECT 135 126 MASTER 0 0 0 0 0 0 0 0 135 0 280 0 END 3D PDB for HMDB0011806 (Ganglioside GD1a (d18:1/26:1(17Z)))COMPND HMDB0011806 HETATM 1 C1 UNL 1 5.360 -4.939 -7.806 1.00 0.00 C HETATM 2 C2 UNL 1 6.009 -5.415 -6.528 1.00 0.00 C HETATM 3 C3 UNL 1 6.761 -4.234 -5.930 1.00 0.00 C HETATM 4 C4 UNL 1 5.748 -3.154 -5.663 1.00 0.00 C HETATM 5 C5 UNL 1 6.365 -1.915 -5.081 1.00 0.00 C HETATM 6 C6 UNL 1 5.275 -0.878 -4.867 1.00 0.00 C HETATM 7 C7 UNL 1 5.928 0.378 -4.334 1.00 0.00 C HETATM 8 C8 UNL 1 4.791 1.408 -4.193 1.00 0.00 C HETATM 9 C9 UNL 1 4.161 1.530 -5.524 1.00 0.00 C HETATM 10 C10 UNL 1 2.924 1.339 -5.761 1.00 0.00 C HETATM 11 C11 UNL 1 1.872 0.967 -4.751 1.00 0.00 C HETATM 12 C12 UNL 1 0.826 2.039 -4.798 1.00 0.00 C HETATM 13 C13 UNL 1 -0.346 1.969 -3.925 1.00 0.00 C HETATM 14 C14 UNL 1 -1.242 0.777 -4.058 1.00 0.00 C HETATM 15 C15 UNL 1 -1.743 0.506 -5.435 1.00 0.00 C HETATM 16 C16 UNL 1 -2.772 -0.582 -5.448 1.00 0.00 C HETATM 17 C17 UNL 1 -2.332 -1.878 -4.785 1.00 0.00 C HETATM 18 C18 UNL 1 -3.421 -2.892 -4.829 1.00 0.00 C HETATM 19 C19 UNL 1 -4.696 -2.647 -4.132 1.00 0.00 C HETATM 20 C20 UNL 1 -4.794 -2.620 -2.674 1.00 0.00 C HETATM 21 C21 UNL 1 -4.090 -1.676 -1.805 1.00 0.00 C HETATM 22 C22 UNL 1 -4.354 -0.217 -1.934 1.00 0.00 C HETATM 23 C23 UNL 1 -3.517 0.571 -0.929 1.00 0.00 C HETATM 24 C24 UNL 1 -3.728 2.034 -1.174 1.00 0.00 C HETATM 25 C25 UNL 1 -2.906 2.803 -0.184 1.00 0.00 C HETATM 26 C26 UNL 1 -2.905 4.255 -0.397 1.00 0.00 C HETATM 27 O1 UNL 1 -3.533 4.780 -1.338 1.00 0.00 O HETATM 28 N1 UNL 1 -2.167 5.102 0.478 1.00 0.00 N HETATM 29 C27 UNL 1 -2.041 6.530 0.354 1.00 0.00 C HETATM 30 C28 UNL 1 -2.602 7.345 1.462 1.00 0.00 C HETATM 31 O2 UNL 1 -2.080 6.985 2.672 1.00 0.00 O HETATM 32 C29 UNL 1 -2.523 7.822 3.714 1.00 0.00 C HETATM 33 O3 UNL 1 -1.468 8.333 4.345 1.00 0.00 O HETATM 34 C30 UNL 1 -1.046 7.844 5.561 1.00 0.00 C HETATM 35 C31 UNL 1 0.450 7.856 5.547 1.00 0.00 C HETATM 36 O4 UNL 1 1.061 7.458 6.704 1.00 0.00 O HETATM 37 C32 UNL 1 -1.714 6.586 5.913 1.00 0.00 C HETATM 38 O5 UNL 1 -1.444 5.960 7.093 1.00 0.00 O HETATM 39 C33 UNL 1 -1.505 4.560 6.926 1.00 0.00 C HETATM 40 O6 UNL 1 -2.640 4.083 7.600 1.00 0.00 O HETATM 41 C34 UNL 1 -2.648 2.743 7.809 1.00 0.00 C HETATM 42 C35 UNL 1 -2.579 2.329 9.238 1.00 0.00 C HETATM 43 O7 UNL 1 -3.701 2.918 9.897 1.00 0.00 O HETATM 44 C36 UNL 1 -1.797 1.948 6.841 1.00 0.00 C HETATM 45 O8 UNL 1 -1.716 0.606 7.191 1.00 0.00 O HETATM 46 C37 UNL 1 -2.546 -0.265 6.554 1.00 0.00 C HETATM 47 O9 UNL 1 -3.234 -0.963 7.494 1.00 0.00 O HETATM 48 C38 UNL 1 -2.670 -1.945 8.194 1.00 0.00 C HETATM 49 C39 UNL 1 -2.006 -1.450 9.457 1.00 0.00 C HETATM 50 O10 UNL 1 -1.382 -2.490 10.167 1.00 0.00 O HETATM 51 C40 UNL 1 -1.695 -2.745 7.375 1.00 0.00 C HETATM 52 O11 UNL 1 -0.439 -2.158 7.496 1.00 0.00 O HETATM 53 C41 UNL 1 -2.066 -2.627 5.881 1.00 0.00 C HETATM 54 O12 UNL 1 -1.227 -3.393 5.139 1.00 0.00 O HETATM 55 C42 UNL 1 -1.787 -4.534 4.605 1.00 0.00 C HETATM 56 O13 UNL 1 -1.277 -5.601 5.304 1.00 0.00 O HETATM 57 C43 UNL 1 -0.180 -6.247 4.915 1.00 0.00 C HETATM 58 C44 UNL 1 0.942 -5.927 5.905 1.00 0.00 C HETATM 59 O14 UNL 1 2.089 -6.620 5.472 1.00 0.00 O HETATM 60 C45 UNL 1 0.309 -5.768 3.574 1.00 0.00 C HETATM 61 O15 UNL 1 0.825 -4.494 3.611 1.00 0.00 O HETATM 62 C46 UNL 1 -0.946 -5.822 2.650 1.00 0.00 C HETATM 63 O16 UNL 1 -0.529 -5.687 1.383 1.00 0.00 O HETATM 64 C47 UNL 1 -0.498 -6.756 0.509 1.00 0.00 C HETATM 65 C48 UNL 1 -1.836 -7.283 0.197 1.00 0.00 C HETATM 66 O17 UNL 1 -2.894 -6.857 0.705 1.00 0.00 O HETATM 67 O18 UNL 1 -2.035 -8.331 -0.719 1.00 0.00 O HETATM 68 C49 UNL 1 0.486 -7.809 0.961 1.00 0.00 C HETATM 69 C50 UNL 1 0.803 -8.777 -0.138 1.00 0.00 C HETATM 70 O19 UNL 1 1.680 -9.781 0.340 1.00 0.00 O HETATM 71 C51 UNL 1 1.494 -8.012 -1.253 1.00 0.00 C HETATM 72 N2 UNL 1 1.028 -8.454 -2.545 1.00 0.00 N HETATM 73 C52 UNL 1 1.914 -9.093 -3.454 1.00 0.00 C HETATM 74 C53 UNL 1 1.498 -9.571 -4.787 1.00 0.00 C HETATM 75 O20 UNL 1 3.116 -9.260 -3.096 1.00 0.00 O HETATM 76 C54 UNL 1 1.241 -6.527 -1.055 1.00 0.00 C HETATM 77 C55 UNL 1 1.471 -5.917 -2.447 1.00 0.00 C HETATM 78 O21 UNL 1 2.786 -6.203 -2.776 1.00 0.00 O HETATM 79 C56 UNL 1 1.241 -4.451 -2.499 1.00 0.00 C HETATM 80 O22 UNL 1 1.536 -4.026 -3.799 1.00 0.00 O HETATM 81 C57 UNL 1 2.050 -3.638 -1.545 1.00 0.00 C HETATM 82 O23 UNL 1 1.668 -2.290 -1.750 1.00 0.00 O HETATM 83 O24 UNL 1 -0.030 -6.220 -0.705 1.00 0.00 O HETATM 84 C58 UNL 1 -1.836 -4.665 3.127 1.00 0.00 C HETATM 85 O25 UNL 1 -3.124 -4.956 2.757 1.00 0.00 O HETATM 86 C59 UNL 1 -1.994 -1.175 5.494 1.00 0.00 C HETATM 87 C60 UNL 1 -2.657 -0.998 4.140 1.00 0.00 C HETATM 88 C61 UNL 1 -4.106 -1.244 4.171 1.00 0.00 C HETATM 89 C62 UNL 1 -4.999 -1.248 2.986 1.00 0.00 C HETATM 90 O26 UNL 1 -4.657 -1.469 5.247 1.00 0.00 O HETATM 91 C63 UNL 1 -0.407 2.432 6.619 1.00 0.00 C HETATM 92 O27 UNL 1 0.531 1.588 7.133 1.00 0.00 O HETATM 93 C64 UNL 1 1.600 1.173 6.373 1.00 0.00 C HETATM 94 C65 UNL 1 2.323 0.193 7.295 1.00 0.00 C HETATM 95 O28 UNL 1 3.295 -0.480 7.029 1.00 0.00 O HETATM 96 O29 UNL 1 1.790 0.072 8.583 1.00 0.00 O HETATM 97 C66 UNL 1 2.601 2.236 6.032 1.00 0.00 C HETATM 98 C67 UNL 1 3.794 1.591 5.358 1.00 0.00 C HETATM 99 O30 UNL 1 4.534 2.697 4.846 1.00 0.00 O HETATM 100 C68 UNL 1 3.399 0.723 4.192 1.00 0.00 C HETATM 101 N3 UNL 1 4.460 -0.281 4.038 1.00 0.00 N HETATM 102 C69 UNL 1 5.383 -0.273 2.954 1.00 0.00 C HETATM 103 C70 UNL 1 6.413 -1.333 2.898 1.00 0.00 C HETATM 104 O31 UNL 1 5.301 0.623 2.083 1.00 0.00 O HETATM 105 C71 UNL 1 2.104 0.038 4.376 1.00 0.00 C HETATM 106 C72 UNL 1 1.419 -0.210 3.056 1.00 0.00 C HETATM 107 O32 UNL 1 2.294 -0.646 2.069 1.00 0.00 O HETATM 108 C73 UNL 1 0.538 0.872 2.559 1.00 0.00 C HETATM 109 O33 UNL 1 -0.173 0.328 1.457 1.00 0.00 O HETATM 110 C74 UNL 1 1.177 2.121 2.064 1.00 0.00 C HETATM 111 O34 UNL 1 2.090 1.921 1.028 1.00 0.00 O HETATM 112 O35 UNL 1 1.201 0.543 5.233 1.00 0.00 O HETATM 113 C75 UNL 1 -0.286 3.810 7.320 1.00 0.00 C HETATM 114 O36 UNL 1 0.850 4.473 6.931 1.00 0.00 O HETATM 115 C76 UNL 1 -3.248 7.022 5.980 1.00 0.00 C HETATM 116 O37 UNL 1 -3.987 6.058 6.589 1.00 0.00 O HETATM 117 C77 UNL 1 -3.618 7.189 4.543 1.00 0.00 C HETATM 118 O38 UNL 1 -4.751 7.988 4.485 1.00 0.00 O HETATM 119 C78 UNL 1 -0.588 6.840 0.022 1.00 0.00 C HETATM 120 O39 UNL 1 -0.404 8.192 -0.094 1.00 0.00 O HETATM 121 C79 UNL 1 -0.209 6.102 -1.238 1.00 0.00 C HETATM 122 C80 UNL 1 -0.217 6.704 -2.412 1.00 0.00 C HETATM 123 C81 UNL 1 0.140 6.050 -3.720 1.00 0.00 C HETATM 124 C82 UNL 1 -1.015 6.120 -4.669 1.00 0.00 C HETATM 125 C83 UNL 1 -0.645 5.472 -5.991 1.00 0.00 C HETATM 126 C84 UNL 1 -1.805 5.561 -6.948 1.00 0.00 C HETATM 127 C85 UNL 1 -1.527 4.971 -8.265 1.00 0.00 C HETATM 128 C86 UNL 1 -1.196 3.500 -8.300 1.00 0.00 C HETATM 129 C87 UNL 1 -1.008 3.064 -9.755 1.00 0.00 C HETATM 130 C88 UNL 1 -0.711 1.627 -9.835 1.00 0.00 C HETATM 131 C89 UNL 1 0.449 1.015 -9.204 1.00 0.00 C HETATM 132 C90 UNL 1 1.835 1.302 -9.586 1.00 0.00 C HETATM 133 C91 UNL 1 2.261 2.719 -9.401 1.00 0.00 C HETATM 134 C92 UNL 1 3.758 2.803 -9.765 1.00 0.00 C HETATM 135 C93 UNL 1 4.229 4.212 -9.588 1.00 0.00 C HETATM 136 H1 UNL 1 4.287 -4.704 -7.621 1.00 0.00 H HETATM 137 H2 UNL 1 5.392 -5.771 -8.568 1.00 0.00 H HETATM 138 H3 UNL 1 5.873 -4.047 -8.239 1.00 0.00 H HETATM 139 H4 UNL 1 6.744 -6.228 -6.757 1.00 0.00 H HETATM 140 H5 UNL 1 5.294 -5.778 -5.775 1.00 0.00 H HETATM 141 H6 UNL 1 7.288 -4.578 -5.021 1.00 0.00 H HETATM 142 H7 UNL 1 7.472 -3.877 -6.713 1.00 0.00 H HETATM 143 H8 UNL 1 4.924 -3.521 -5.008 1.00 0.00 H HETATM 144 H9 UNL 1 5.297 -2.888 -6.658 1.00 0.00 H HETATM 145 H10 UNL 1 7.160 -1.536 -5.749 1.00 0.00 H HETATM 146 H11 UNL 1 6.863 -2.132 -4.119 1.00 0.00 H HETATM 147 H12 UNL 1 4.728 -0.692 -5.800 1.00 0.00 H HETATM 148 H13 UNL 1 4.570 -1.213 -4.089 1.00 0.00 H HETATM 149 H14 UNL 1 6.350 0.246 -3.342 1.00 0.00 H HETATM 150 H15 UNL 1 6.639 0.808 -5.093 1.00 0.00 H HETATM 151 H16 UNL 1 5.236 2.407 -3.971 1.00 0.00 H HETATM 152 H17 UNL 1 4.119 1.130 -3.415 1.00 0.00 H HETATM 153 H18 UNL 1 4.805 1.813 -6.403 1.00 0.00 H HETATM 154 H19 UNL 1 2.558 1.454 -6.813 1.00 0.00 H HETATM 155 H20 UNL 1 2.297 0.907 -3.755 1.00 0.00 H HETATM 156 H21 UNL 1 1.444 -0.031 -5.000 1.00 0.00 H HETATM 157 H22 UNL 1 0.463 2.048 -5.882 1.00 0.00 H HETATM 158 H23 UNL 1 1.375 3.012 -4.619 1.00 0.00 H HETATM 159 H24 UNL 1 0.040 2.035 -2.852 1.00 0.00 H HETATM 160 H25 UNL 1 -0.966 2.931 -3.978 1.00 0.00 H HETATM 161 H26 UNL 1 -0.663 -0.096 -3.648 1.00 0.00 H HETATM 162 H27 UNL 1 -2.117 0.964 -3.406 1.00 0.00 H HETATM 163 H28 UNL 1 -0.879 0.216 -6.087 1.00 0.00 H HETATM 164 H29 UNL 1 -2.246 1.422 -5.833 1.00 0.00 H HETATM 165 H30 UNL 1 -3.035 -0.825 -6.542 1.00 0.00 H HETATM 166 H31 UNL 1 -3.696 -0.238 -4.988 1.00 0.00 H HETATM 167 H32 UNL 1 -1.883 -1.693 -3.818 1.00 0.00 H HETATM 168 H33 UNL 1 -1.495 -2.281 -5.434 1.00 0.00 H HETATM 169 H34 UNL 1 -2.948 -3.864 -4.484 1.00 0.00 H HETATM 170 H35 UNL 1 -3.645 -3.076 -5.916 1.00 0.00 H HETATM 171 H36 UNL 1 -5.205 -1.750 -4.611 1.00 0.00 H HETATM 172 H37 UNL 1 -5.384 -3.517 -4.465 1.00 0.00 H HETATM 173 H38 UNL 1 -4.429 -3.671 -2.327 1.00 0.00 H HETATM 174 H39 UNL 1 -5.897 -2.697 -2.351 1.00 0.00 H HETATM 175 H40 UNL 1 -4.452 -1.923 -0.729 1.00 0.00 H HETATM 176 H41 UNL 1 -2.992 -1.904 -1.806 1.00 0.00 H HETATM 177 H42 UNL 1 -5.427 0.021 -1.607 1.00 0.00 H HETATM 178 H43 UNL 1 -4.293 0.131 -2.949 1.00 0.00 H HETATM 179 H44 UNL 1 -2.474 0.250 -1.108 1.00 0.00 H HETATM 180 H45 UNL 1 -3.778 0.336 0.101 1.00 0.00 H HETATM 181 H46 UNL 1 -3.616 2.365 -2.210 1.00 0.00 H HETATM 182 H47 UNL 1 -4.815 2.251 -0.926 1.00 0.00 H HETATM 183 H48 UNL 1 -3.324 2.554 0.833 1.00 0.00 H HETATM 184 H49 UNL 1 -1.855 2.422 -0.148 1.00 0.00 H HETATM 185 H50 UNL 1 -1.670 4.614 1.289 1.00 0.00 H HETATM 186 H51 UNL 1 -2.584 6.771 -0.626 1.00 0.00 H HETATM 187 H52 UNL 1 -3.711 7.174 1.455 1.00 0.00 H HETATM 188 H53 UNL 1 -2.385 8.425 1.251 1.00 0.00 H HETATM 189 H54 UNL 1 -3.074 8.647 3.144 1.00 0.00 H HETATM 190 H55 UNL 1 -1.331 8.653 6.320 1.00 0.00 H HETATM 191 H56 UNL 1 0.778 7.294 4.650 1.00 0.00 H HETATM 192 H57 UNL 1 0.780 8.919 5.350 1.00 0.00 H HETATM 193 H58 UNL 1 0.533 7.513 7.517 1.00 0.00 H HETATM 194 H59 UNL 1 -1.744 5.876 5.055 1.00 0.00 H HETATM 195 H60 UNL 1 -1.719 4.382 5.864 1.00 0.00 H HETATM 196 H61 UNL 1 -3.718 2.451 7.492 1.00 0.00 H HETATM 197 H62 UNL 1 -2.809 1.227 9.368 1.00 0.00 H HETATM 198 H63 UNL 1 -1.667 2.499 9.782 1.00 0.00 H HETATM 199 H64 UNL 1 -4.538 2.612 9.467 1.00 0.00 H HETATM 200 H65 UNL 1 -2.361 1.940 5.854 1.00 0.00 H HETATM 201 H66 UNL 1 -3.326 0.342 5.941 1.00 0.00 H HETATM 202 H67 UNL 1 -3.492 -2.644 8.588 1.00 0.00 H HETATM 203 H68 UNL 1 -1.307 -0.626 9.232 1.00 0.00 H HETATM 204 H69 UNL 1 -2.830 -1.015 10.079 1.00 0.00 H HETATM 205 H70 UNL 1 -2.056 -2.912 10.725 1.00 0.00 H HETATM 206 H71 UNL 1 -1.663 -3.764 7.731 1.00 0.00 H HETATM 207 H72 UNL 1 0.212 -2.839 7.185 1.00 0.00 H HETATM 208 H73 UNL 1 -3.117 -2.998 5.911 1.00 0.00 H HETATM 209 H74 UNL 1 -2.880 -4.481 4.970 1.00 0.00 H HETATM 210 H75 UNL 1 -0.292 -7.361 4.827 1.00 0.00 H HETATM 211 H76 UNL 1 1.197 -4.858 5.849 1.00 0.00 H HETATM 212 H77 UNL 1 0.677 -6.182 6.939 1.00 0.00 H HETATM 213 H78 UNL 1 2.451 -6.170 4.653 1.00 0.00 H HETATM 214 H79 UNL 1 1.024 -6.462 3.179 1.00 0.00 H HETATM 215 H80 UNL 1 0.909 -4.083 2.733 1.00 0.00 H HETATM 216 H81 UNL 1 -1.364 -6.809 2.879 1.00 0.00 H HETATM 217 H82 UNL 1 -2.629 -9.126 -0.538 1.00 0.00 H HETATM 218 H83 UNL 1 0.179 -8.364 1.846 1.00 0.00 H HETATM 219 H84 UNL 1 1.452 -7.262 1.143 1.00 0.00 H HETATM 220 H85 UNL 1 -0.085 -9.247 -0.544 1.00 0.00 H HETATM 221 H86 UNL 1 2.594 -9.413 0.366 1.00 0.00 H HETATM 222 H87 UNL 1 2.585 -8.193 -1.129 1.00 0.00 H HETATM 223 H88 UNL 1 0.018 -8.282 -2.773 1.00 0.00 H HETATM 224 H89 UNL 1 0.391 -9.717 -4.863 1.00 0.00 H HETATM 225 H90 UNL 1 1.769 -8.789 -5.519 1.00 0.00 H HETATM 226 H91 UNL 1 2.027 -10.517 -5.028 1.00 0.00 H HETATM 227 H92 UNL 1 1.971 -6.056 -0.359 1.00 0.00 H HETATM 228 H93 UNL 1 0.744 -6.397 -3.137 1.00 0.00 H HETATM 229 H94 UNL 1 3.353 -5.792 -2.084 1.00 0.00 H HETATM 230 H95 UNL 1 0.142 -4.283 -2.384 1.00 0.00 H HETATM 231 H96 UNL 1 1.779 -4.768 -4.395 1.00 0.00 H HETATM 232 H97 UNL 1 1.869 -3.903 -0.482 1.00 0.00 H HETATM 233 H98 UNL 1 3.111 -3.698 -1.814 1.00 0.00 H HETATM 234 H99 UNL 1 1.856 -2.050 -2.698 1.00 0.00 H HETATM 235 HA0 UNL 1 -1.408 -3.793 2.569 1.00 0.00 H HETATM 236 HA1 UNL 1 -3.579 -5.398 3.510 1.00 0.00 H HETATM 237 HA2 UNL 1 -0.916 -0.971 5.313 1.00 0.00 H HETATM 238 HA3 UNL 1 -2.390 -0.023 3.683 1.00 0.00 H HETATM 239 HA4 UNL 1 -2.200 -1.767 3.484 1.00 0.00 H HETATM 240 HA5 UNL 1 -5.105 -2.331 2.683 1.00 0.00 H HETATM 241 HA6 UNL 1 -6.031 -0.913 3.277 1.00 0.00 H HETATM 242 HA7 UNL 1 -4.611 -0.625 2.150 1.00 0.00 H HETATM 243 HA8 UNL 1 -0.203 2.655 5.547 1.00 0.00 H HETATM 244 HA9 UNL 1 0.895 0.455 8.859 1.00 0.00 H HETATM 245 HB0 UNL 1 2.966 2.763 6.939 1.00 0.00 H HETATM 246 HB1 UNL 1 2.211 2.937 5.251 1.00 0.00 H HETATM 247 HB2 UNL 1 4.449 1.134 6.095 1.00 0.00 H HETATM 248 HB3 UNL 1 5.421 2.764 5.263 1.00 0.00 H HETATM 249 HB4 UNL 1 3.477 1.338 3.281 1.00 0.00 H HETATM 250 HB5 UNL 1 4.526 -1.023 4.754 1.00 0.00 H HETATM 251 HB6 UNL 1 7.365 -0.930 2.509 1.00 0.00 H HETATM 252 HB7 UNL 1 6.068 -2.226 2.334 1.00 0.00 H HETATM 253 HB8 UNL 1 6.585 -1.705 3.949 1.00 0.00 H HETATM 254 HB9 UNL 1 2.337 -1.035 4.758 1.00 0.00 H HETATM 255 HC0 UNL 1 0.776 -1.153 3.272 1.00 0.00 H HETATM 256 HC1 UNL 1 1.885 -0.660 1.178 1.00 0.00 H HETATM 257 HC2 UNL 1 -0.259 1.163 3.281 1.00 0.00 H HETATM 258 HC3 UNL 1 0.210 0.655 0.609 1.00 0.00 H HETATM 259 HC4 UNL 1 1.673 2.684 2.864 1.00 0.00 H HETATM 260 HC5 UNL 1 0.387 2.806 1.591 1.00 0.00 H HETATM 261 HC6 UNL 1 2.720 2.693 1.044 1.00 0.00 H HETATM 262 HC7 UNL 1 -0.188 3.651 8.416 1.00 0.00 H HETATM 263 HC8 UNL 1 1.253 4.925 7.709 1.00 0.00 H HETATM 264 HC9 UNL 1 -3.235 7.957 6.533 1.00 0.00 H HETATM 265 HD0 UNL 1 -4.607 5.655 5.924 1.00 0.00 H HETATM 266 HD1 UNL 1 -3.886 6.233 4.046 1.00 0.00 H HETATM 267 HD2 UNL 1 -4.590 8.902 4.841 1.00 0.00 H HETATM 268 HD3 UNL 1 0.028 6.449 0.841 1.00 0.00 H HETATM 269 HD4 UNL 1 0.572 8.379 0.075 1.00 0.00 H HETATM 270 HD5 UNL 1 0.084 5.060 -1.204 1.00 0.00 H HETATM 271 HD6 UNL 1 -0.505 7.760 -2.452 1.00 0.00 H HETATM 272 HD7 UNL 1 0.537 5.044 -3.563 1.00 0.00 H HETATM 273 HD8 UNL 1 0.965 6.681 -4.146 1.00 0.00 H HETATM 274 HD9 UNL 1 -1.910 5.588 -4.307 1.00 0.00 H HETATM 275 HE0 UNL 1 -1.301 7.154 -4.876 1.00 0.00 H HETATM 276 HE1 UNL 1 0.180 6.058 -6.438 1.00 0.00 H HETATM 277 HE2 UNL 1 -0.358 4.426 -5.891 1.00 0.00 H HETATM 278 HE3 UNL 1 -2.135 6.638 -7.015 1.00 0.00 H HETATM 279 HE4 UNL 1 -2.708 5.040 -6.527 1.00 0.00 H HETATM 280 HE5 UNL 1 -0.694 5.490 -8.808 1.00 0.00 H HETATM 281 HE6 UNL 1 -2.475 5.068 -8.880 1.00 0.00 H HETATM 282 HE7 UNL 1 -0.257 3.285 -7.776 1.00 0.00 H HETATM 283 HE8 UNL 1 -2.002 2.903 -7.838 1.00 0.00 H HETATM 284 HE9 UNL 1 -2.061 3.165 -10.255 1.00 0.00 H HETATM 285 HF0 UNL 1 -0.357 3.735 -10.278 1.00 0.00 H HETATM 286 HF1 UNL 1 -1.617 1.008 -9.520 1.00 0.00 H HETATM 287 HF2 UNL 1 -0.658 1.324 -10.954 1.00 0.00 H HETATM 288 HF3 UNL 1 0.335 1.043 -8.060 1.00 0.00 H HETATM 289 HF4 UNL 1 0.323 -0.125 -9.367 1.00 0.00 H HETATM 290 HF5 UNL 1 2.026 1.006 -10.666 1.00 0.00 H HETATM 291 HF6 UNL 1 2.577 0.634 -9.041 1.00 0.00 H HETATM 292 HF7 UNL 1 2.046 3.135 -8.427 1.00 0.00 H HETATM 293 HF8 UNL 1 1.757 3.335 -10.189 1.00 0.00 H HETATM 294 HF9 UNL 1 4.330 2.143 -9.077 1.00 0.00 H HETATM 295 HG0 UNL 1 3.915 2.469 -10.793 1.00 0.00 H HETATM 296 HG1 UNL 1 4.963 4.491 -10.388 1.00 0.00 H HETATM 297 HG2 UNL 1 3.405 4.946 -9.687 1.00 0.00 H HETATM 298 HG3 UNL 1 4.780 4.363 -8.629 1.00 0.00 H CONECT 1 2 136 137 138 CONECT 2 3 139 140 CONECT 3 4 141 142 CONECT 4 5 143 144 CONECT 5 6 145 146 CONECT 6 7 147 148 CONECT 7 8 149 150 CONECT 8 9 151 152 CONECT 9 10 10 153 CONECT 10 11 154 CONECT 11 12 155 156 CONECT 12 13 157 158 CONECT 13 14 159 160 CONECT 14 15 161 162 CONECT 15 16 163 164 CONECT 16 17 165 166 CONECT 17 18 167 168 CONECT 18 19 169 170 CONECT 19 20 171 172 CONECT 20 21 173 174 CONECT 21 22 175 176 CONECT 22 23 177 178 CONECT 23 24 179 180 CONECT 24 25 181 182 CONECT 25 26 183 184 CONECT 26 27 27 28 CONECT 28 29 185 CONECT 29 30 119 186 CONECT 30 31 187 188 CONECT 31 32 CONECT 32 33 117 189 CONECT 33 34 CONECT 34 35 37 190 CONECT 35 36 191 192 CONECT 36 193 CONECT 37 38 115 194 CONECT 38 39 CONECT 39 40 113 195 CONECT 40 41 CONECT 41 42 44 196 CONECT 42 43 197 198 CONECT 43 199 CONECT 44 45 91 200 CONECT 45 46 CONECT 46 47 86 201 CONECT 47 48 CONECT 48 49 51 202 CONECT 49 50 203 204 CONECT 50 205 CONECT 51 52 53 206 CONECT 52 207 CONECT 53 54 86 208 CONECT 54 55 CONECT 55 56 84 209 CONECT 56 57 CONECT 57 58 60 210 CONECT 58 59 211 212 CONECT 59 213 CONECT 60 61 62 214 CONECT 61 215 CONECT 62 63 84 216 CONECT 63 64 CONECT 64 65 68 83 CONECT 65 66 66 67 CONECT 67 217 CONECT 68 69 218 219 CONECT 69 70 71 220 CONECT 70 221 CONECT 71 72 76 222 CONECT 72 73 223 CONECT 73 74 75 75 CONECT 74 224 225 226 CONECT 76 77 83 227 CONECT 77 78 79 228 CONECT 78 229 CONECT 79 80 81 230 CONECT 80 231 CONECT 81 82 232 233 CONECT 82 234 CONECT 84 85 235 CONECT 85 236 CONECT 86 87 237 CONECT 87 88 238 239 CONECT 88 89 90 90 CONECT 89 240 241 242 CONECT 91 92 113 243 CONECT 92 93 CONECT 93 94 97 112 CONECT 94 95 95 96 CONECT 96 244 CONECT 97 98 245 246 CONECT 98 99 100 247 CONECT 99 248 CONECT 100 101 105 249 CONECT 101 102 250 CONECT 102 103 104 104 CONECT 103 251 252 253 CONECT 105 106 112 254 CONECT 106 107 108 255 CONECT 107 256 CONECT 108 109 110 257 CONECT 109 258 CONECT 110 111 259 260 CONECT 111 261 CONECT 113 114 262 CONECT 114 263 CONECT 115 116 117 264 CONECT 116 265 CONECT 117 118 266 CONECT 118 267 CONECT 119 120 121 268 CONECT 120 269 CONECT 121 122 122 270 CONECT 122 123 271 CONECT 123 124 272 273 CONECT 124 125 274 275 CONECT 125 126 276 277 CONECT 126 127 278 279 CONECT 127 128 280 281 CONECT 128 129 282 283 CONECT 129 130 284 285 CONECT 130 131 286 287 CONECT 131 132 288 289 CONECT 132 133 290 291 CONECT 133 134 292 293 CONECT 134 135 294 295 CONECT 135 296 297 298 END SMILES for HMDB0011806 (Ganglioside GD1a (d18:1/26:1(17Z)))CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC INCHI for HMDB0011806 (Ganglioside GD1a (d18:1/26:1(17Z)))InChI=1S/C93H163N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(111)96-58(59(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-124-87-76(117)75(116)80(66(51-101)127-87)130-89-78(119)85(135-93(91(122)123)46-61(108)70(95-56(5)105)83(133-93)72(113)63(110)48-98)81(67(52-102)128-89)131-86-57(44-54(3)103)79(73(114)64(49-99)125-86)129-88-77(118)84(74(115)65(50-100)126-88)134-92(90(120)121)45-60(107)69(94-55(4)104)82(132-92)71(112)62(109)47-97/h20-21,40,42,57-67,69-89,97-102,106-110,112-119H,6-19,22-39,41,43-53H2,1-5H3,(H,94,104)(H,95,105)(H,96,111)(H,120,121)(H,122,123)/b21-20-,42-40+/t57-,58+,59-,60+,61+,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-,73+,74+,75-,76-,77-,78-,79-,80-,81+,82?,83?,84+,85-,86+,87-,88+,89+,92+,93+/m1/s1 3D Structure for HMDB0011806 (Ganglioside GD1a (d18:1/26:1(17Z))) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C93H163N3O39 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1947.286 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1946.086372489 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C93H163N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(111)96-58(59(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-124-87-76(117)75(116)80(66(51-101)127-87)130-89-78(119)85(135-93(91(122)123)46-61(108)70(95-56(5)105)83(133-93)72(113)63(110)48-98)81(67(52-102)128-89)131-86-57(44-54(3)103)79(73(114)64(49-99)125-86)129-88-77(118)84(74(115)65(50-100)126-88)134-92(90(120)121)45-60(107)69(94-55(4)104)82(132-92)71(112)62(109)47-97/h20-21,40,42,57-67,69-89,97-102,106-110,112-119H,6-19,22-39,41,43-53H2,1-5H3,(H,94,104)(H,95,105)(H,96,111)(H,120,121)(H,122,123)/b21-20-,42-40+/t57-,58+,59-,60+,61+,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-,73+,74+,75-,76-,77-,78-,79-,80-,81+,82?,83?,84+,85-,86+,87-,88+,89+,92+,93+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TVWNDOQQVDIXCC-IDBPRDGOSA-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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032121 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481082 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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.