Showing metabocard for Ganglioside GM2 (d18:1/24:0) (HMDB0004945)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2005-11-16 15:48:42 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:02:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0004945 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GM2 (d18:1/24:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GM2 (d18:1/24:0) is 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 GM2 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. G(M2) Ganglioside accumulates due to a deficiency of hexosaminidase A or B (beta-N-acetylhexosaminidase), or GM2 activator protein, resulting in Gangliosidoses. Gangliosidoses include heredity metabolic disorders that include Tay-Sachs disease and Sandhoff disease. Gangliosides GM2 is especially common in the nervous tissue of the brain. In the United States, about 1 in 27 to 1 in 30 Ashkenazi Jews is a recessive carrier. French Canadians and the Cajun community of Louisiana have an occurrence similar to the Ashkenazi Jews.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 HMDB0004945 (Ganglioside GM2 (d18:1/24:0))
Mrv0541 02231220142D
102105 0 0 1 0 999 V2000
13.2288 -6.8536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2288 -7.6786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5142 -6.4411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5142 -8.0911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7998 -6.8536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7998 -7.6786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2577 -8.6794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2577 -9.5044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5432 -8.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5432 -9.9169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8287 -8.6794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8287 -9.5044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5535 -10.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1142 -9.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1142 -8.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1254 -7.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9722 -9.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9722 -8.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5142 -8.7173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6971 -6.5504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3115 -6.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3115 -5.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7567 -7.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4067 -6.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1260 -6.5672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8355 -6.9881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5548 -6.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2644 -7.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9837 -6.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6932 -7.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4125 -6.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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21.5509 -7.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.9420 -12.2997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6603 -11.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.3709 -12.3129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6450 -13.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3633 -13.1378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0891 -11.9070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0739 -13.5569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7922 -13.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.5028 -13.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.7155 -13.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.6374 -14.3687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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12.3652 -14.7607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9922 -10.6077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9922 -11.4327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.2777 -11.8452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.5632 -11.4327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2880 -12.6475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8487 -11.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8487 -10.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8599 -9.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0446 -12.2528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0446 -13.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7591 -13.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3301 -13.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5625 -5.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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26.5567 -6.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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22.9988 -5.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7063 -5.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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25.1351 -5.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8563 -5.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5638 -5.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2850 -5.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9926 -5.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7138 -5.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4213 -5.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1426 -5.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8501 -5.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5713 -5.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2789 -6.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
6 5 1 0 0 0 0
8 7 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
12 11 1 0 0 0 0
10 13 1 1 0 0 0
12 14 1 1 0 0 0
11 15 1 1 0 0 0
16 15 1 0 0 0 0
8 17 1 6 0 0 0
7 18 1 1 0 0 0
6 18 1 6 0 0 0
4 19 1 1 0 0 0
1 20 1 1 0 0 0
5 21 1 1 0 0 0
22 21 1 0 0 0 0
2 23 1 6 0 0 0
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25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 2 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
33 32 1 0 0 0 0
34 33 1 0 0 0 0
35 34 1 0 0 0 0
36 35 1 0 0 0 0
37 36 1 0 0 0 0
38 37 1 0 0 0 0
39 38 1 0 0 0 0
40 39 1 0 0 0 0
26 41 1 1 0 0 0
25 42 1 6 0 0 0
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42 43 1 0 0 0 0
46 45 1 0 0 0 0
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48 46 1 0 0 0 0
49 47 1 0 0 0 0
50 48 1 0 0 0 0
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45 13 1 6 0 0 0
53 52 1 0 0 0 0
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92 91 1 0 0 0 0
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96 95 1 0 0 0 0
97 96 1 0 0 0 0
98 97 1 0 0 0 0
99 98 1 0 0 0 0
100 99 1 0 0 0 0
101100 1 0 0 0 0
102101 1 0 0 0 0
M END
3D MOL for HMDB0004945 (Ganglioside GM2 (d18:1/24:0))HMDB0004945
RDKit 3D
Ganglioside GM2 (d18:1/24:0)
235238 0 0 0 0 0 0 0 0999 V2000
5.6428 -2.6836 6.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5556 -4.0637 7.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4248 -4.1046 8.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1085 -3.8107 7.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9236 -3.8299 8.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7051 -3.4931 7.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5725 -3.4482 8.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6922 -3.0583 7.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0175 -2.9067 8.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1416 -2.5191 7.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8007 -1.2147 6.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8818 -0.7014 5.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3029 0.5647 5.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1508 1.2417 4.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5298 2.5151 4.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3770 3.1672 3.2395 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8419 4.4081 3.6318 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5562 3.3717 1.9417 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5090 4.4074 2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4642 3.8609 2.9127 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4945 4.7068 3.4153 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4264 4.9524 2.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1994 4.4268 2.9976 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8906 4.5727 2.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0285 5.9696 1.7933 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5914 2.9948 3.3565 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3032 2.0116 3.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0936 1.3868 1.8892 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.4884 0.3078 0.7619 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9200 0.0578 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4069 -1.8221 0.9157 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6750 -4.1925 0.2664 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.2339 -4.8886 -1.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7408 0.0119 -0.0773 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7581 -0.7735 -0.5860 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5044 -0.3192 -1.6210 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6618 0.1206 -2.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4162 0.0317 -2.8223 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2922 0.6278 -3.9376 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3890 -1.4027 -2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7014 -1.5884 -1.5686 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8427 -2.6554 -0.7218 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1308 -0.3501 -0.7397 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5402 -0.3619 -0.6210 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1350 -0.6631 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6107 -0.6827 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4175 -0.9083 1.6489 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5491 0.8089 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2422 2.0965 -1.2427 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0505 2.4070 0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5966 3.1943 -2.0563 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7712 2.9669 -3.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1674 4.5487 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4755 5.4876 -2.4782 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1883 0.8427 -1.2799 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1608 0.6244 1.2733 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3396 1.3538 1.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0894 3.1414 4.7617 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4886 2.0089 5.3924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0924 4.2852 4.7661 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6040 5.3754 5.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4794 3.9027 0.9329 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0280 3.0290 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7243 1.7816 0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5934 -1.1275 -6.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3139 -1.3540 -7.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4799 -1.0490 -8.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6208 -1.5801 -9.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9044 -1.6385 -8.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5315 -0.3851 -7.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8503 -0.7709 -7.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6037 0.3736 -6.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8925 -0.1581 -6.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7457 0.8791 -5.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0012 0.2752 -4.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7852 1.4007 -4.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1955 2.4483 -5.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2535 -1.9047 7.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9676 -2.6589 5.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6637 -2.4495 6.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3978 -4.7884 6.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5296 -4.2380 7.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6636 -3.2982 8.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4676 -5.0589 8.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 -4.5826 6.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1998 -2.7736 7.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1302 -3.0789 9.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8159 -4.8227 8.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6310 -4.2409 6.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0004945 (Ganglioside GM2 (d18:1/24:0))
Mrv0541 02231220142D
102105 0 0 1 0 999 V2000
13.2288 -6.8536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2288 -7.6786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5142 -6.4411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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53 52 1 0 0 0 0
54 53 2 0 0 0 0
55 53 1 0 0 0 0
57 56 2 0 0 0 0
58 56 1 0 0 0 0
45 56 1 1 0 0 0
59 49 1 0 0 0 0
60 59 1 0 0 0 0
61 60 1 0 0 0 0
62 61 1 0 0 0 0
60 63 1 1 0 0 0
59 64 1 6 0 0 0
66 65 1 0 0 0 0
67 65 1 0 0 0 0
68 66 1 0 0 0 0
69 67 1 0 0 0 0
70 68 1 0 0 0 0
70 69 1 0 0 0 0
68 71 1 1 0 0 0
70 72 1 1 0 0 0
69 73 1 1 0 0 0
74 73 1 0 0 0 0
66 75 1 6 0 0 0
65 14 1 1 0 0 0
77 76 2 0 0 0 0
78 76 1 0 0 0 0
75 76 1 0 0 0 0
79 43 1 0 0 0 0
80 79 1 0 0 0 0
81 80 1 0 0 0 0
82 81 1 0 0 0 0
83 82 1 0 0 0 0
84 83 1 0 0 0 0
85 84 1 0 0 0 0
86 40 1 0 0 0 0
87 85 1 0 0 0 0
88 87 1 0 0 0 0
89 88 1 0 0 0 0
90 89 1 0 0 0 0
91 90 1 0 0 0 0
92 91 1 0 0 0 0
93 92 1 0 0 0 0
94 93 1 0 0 0 0
95 94 1 0 0 0 0
96 95 1 0 0 0 0
97 96 1 0 0 0 0
98 97 1 0 0 0 0
99 98 1 0 0 0 0
100 99 1 0 0 0 0
101100 1 0 0 0 0
102101 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0004945
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(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)[C@H](O)\C=C\CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C73H133N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(86)76-49(50(83)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-95-70-63(91)62(90)65(54(44-79)97-70)99-71-64(92)68(66(55(45-80)98-71)100-69-58(75-48(4)82)61(89)60(88)53(43-78)96-69)102-73(72(93)94)41-51(84)57(74-47(3)81)67(101-73)59(87)52(85)42-77/h37,39,49-55,57-71,77-80,83-85,87-92H,5-36,38,40-46H2,1-4H3,(H,74,81)(H,75,82)(H,76,86)(H,93,94)/b39-37+/t49-,50+,51-,52+,53+,54+,55+,57+,58+,59+,60-,61+,62+,63+,64+,65+,66-,67?,68+,69-,70+,71-,73-/m0/s1
> <INCHI_KEY>
BLMYOYXBAKSCTQ-AQNOVQJBSA-N
> <FORMULA>
C73H133N3O26
> <MOLECULAR_WEIGHT>
1468.8416
> <EXACT_MASS>
1467.917731443
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
167.53842272989624
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-tetracosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
3.93
> <JCHEM_LOGP>
6.419128386333329
> <ALOGPS_LOGS>
-4.69
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.640098585031966
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.802019706018021
> <JCHEM_PKA_STRONGEST_BASIC>
-3.63261295072395
> <JCHEM_POLAR_SURFACE_AREA>
461.43000000000006
> <JCHEM_REFRACTIVITY>
371.1962000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
55
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.03e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-tetracosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-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 HMDB0004945 (Ganglioside GM2 (d18:1/24:0))HMDB0004945
RDKit 3D
Ganglioside GM2 (d18:1/24:0)
235238 0 0 0 0 0 0 0 0999 V2000
5.6428 -2.6836 6.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5556 -4.0637 7.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4248 -4.1046 8.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9236 -3.8299 8.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5044 -0.3192 -1.6210 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6618 0.1206 -2.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2922 0.6278 -3.9376 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3890 -1.4027 -2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.5402 -0.3619 -0.6210 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1350 -0.6631 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6107 -0.6827 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4175 -0.9083 1.6489 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.2422 2.0965 -1.2427 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0505 2.4070 0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5966 3.1943 -2.0563 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7712 2.9669 -3.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1674 4.5487 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4755 5.4876 -2.4782 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1883 0.8427 -1.2799 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1608 0.6244 1.2733 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3396 1.3538 1.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0894 3.1414 4.7617 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4886 2.0089 5.3924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0924 4.2852 4.7661 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6040 5.3754 5.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4794 3.9027 0.9329 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0280 3.0290 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7243 1.7816 0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8782 3.3254 -1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5985 2.1071 -1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2283 2.3804 -3.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5934 -1.1275 -6.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3139 -1.3540 -7.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8168 -1.2090 -8.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4799 -1.0490 -8.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6208 -1.5801 -9.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9044 -1.6385 -8.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5315 -0.3851 -7.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8503 -0.7709 -7.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6037 0.3736 -6.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8925 -0.1581 -6.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7457 0.8791 -5.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0012 0.2752 -4.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7852 1.4007 -4.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1955 2.4483 -5.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2535 -1.9047 7.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9676 -2.6589 5.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6637 -2.4495 6.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3978 -4.7884 6.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5296 -4.2380 7.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6636 -3.2982 8.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4676 -5.0589 8.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 -4.5826 6.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1998 -2.7736 7.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1302 -3.0789 9.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8159 -4.8227 8.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6310 -4.2409 6.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0405 5.0261 3.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7164 -0.6151 -9.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4199 -1.6853 -7.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6492 0.0232 -8.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6286 -1.0932 -10.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3048 -2.6559 -9.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7283 -2.0480 -9.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9042 -2.4598 -7.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7789 0.2570 -8.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9098 0.1860 -7.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5285 -1.1726 -8.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7498 -1.6316 -6.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0496 0.8982 -5.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9287 1.1196 -7.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4918 -0.6975 -6.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6563 -0.9312 -5.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1091 1.5751 -6.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2178 1.3988 -4.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6132 -0.2037 -5.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7678 -0.4468 -3.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1545 1.9110 -3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7217 1.0325 -3.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9334 3.0937 -4.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7335 2.0175 -6.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3548 3.1067 -5.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
23 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
30 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
37 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 2 0
33 49 1 0
49 50 1 0
51 50 1 1
51 52 1 0
52 53 2 0
52 54 1 0
51 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
60 62 2 0
58 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
63 70 1 0
49 71 1 0
71 72 1 0
26 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
18 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
100101 1 0
101102 1 0
75 21 1 0
71 28 1 0
44 35 1 0
70 51 1 0
1103 1 0
1104 1 0
1105 1 0
2106 1 0
2107 1 0
3108 1 0
3109 1 0
4110 1 0
4111 1 0
5112 1 0
5113 1 0
6114 1 0
6115 1 0
7116 1 0
7117 1 0
8118 1 0
8119 1 0
9120 1 0
9121 1 0
10122 1 0
10123 1 0
11124 1 0
11125 1 0
12126 1 0
12127 1 0
13128 1 0
13129 1 0
14130 1 0
15131 1 0
16132 1 6
17133 1 0
18134 1 6
19135 1 0
19136 1 0
21137 1 1
23138 1 1
24139 1 0
24140 1 0
25141 1 0
26142 1 6
28143 1 6
30144 1 6
31145 1 0
31146 1 0
32147 1 0
33148 1 6
35149 1 6
37150 1 6
38151 1 0
38152 1 0
39153 1 0
40154 1 6
41155 1 0
42156 1 6
43157 1 0
44158 1 1
45159 1 0
47160 1 0
47161 1 0
47162 1 0
49163 1 6
54164 1 0
55165 1 0
55166 1 0
56167 1 6
57168 1 0
58169 1 1
59170 1 0
61171 1 0
61172 1 0
61173 1 0
63174 1 0
64175 1 1
65176 1 0
66177 1 6
67178 1 0
68179 1 0
68180 1 0
69181 1 0
71182 1 1
72183 1 0
73184 1 1
74185 1 0
75186 1 1
76187 1 0
77188 1 0
80189 1 0
80190 1 0
81191 1 0
81192 1 0
82193 1 0
82194 1 0
83195 1 0
83196 1 0
84197 1 0
84198 1 0
85199 1 0
85200 1 0
86201 1 0
86202 1 0
87203 1 0
87204 1 0
88205 1 0
88206 1 0
89207 1 0
89208 1 0
90209 1 0
90210 1 0
91211 1 0
91212 1 0
92213 1 0
92214 1 0
93215 1 0
93216 1 0
94217 1 0
94218 1 0
95219 1 0
95220 1 0
96221 1 0
96222 1 0
97223 1 0
97224 1 0
98225 1 0
98226 1 0
99227 1 0
99228 1 0
100229 1 0
100230 1 0
101231 1 0
101232 1 0
102233 1 0
102234 1 0
102235 1 0
M END
PDB for HMDB0004945 (Ganglioside GM2 (d18:1/24:0))HEADER PROTEIN 23-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-FEB-12 0 HETATM 1 C UNK 0 24.694 -12.793 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 24.694 -14.333 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 23.360 -12.023 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 23.360 -15.103 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 22.026 -12.793 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 22.026 -14.333 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 19.148 -16.202 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 19.148 -17.742 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 17.814 -15.432 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 17.814 -18.512 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 16.480 -16.202 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 16.480 -17.742 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 17.833 -20.009 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 15.147 -18.512 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 15.147 -15.432 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 15.167 -14.068 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 20.481 -18.512 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 20.481 -15.432 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 23.360 -16.272 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 25.568 -12.227 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 21.115 -11.986 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 21.115 -10.706 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 25.679 -14.825 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 26.893 -13.013 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 28.235 -12.259 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 29.560 -13.044 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 30.902 -12.290 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 32.227 -13.076 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 33.570 -12.321 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 34.894 -13.107 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 36.237 -12.353 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 37.561 -13.138 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 38.904 -12.384 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 40.228 -13.170 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 41.571 -12.415 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 42.895 -13.201 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 44.238 -12.447 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 45.563 -13.232 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 46.905 -12.478 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 48.230 -13.264 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 29.541 -14.584 0.000 0.00 0.00 O+0 HETATM 42 N UNK 0 28.253 -10.719 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 29.596 -9.965 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 29.614 -8.425 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 20.425 -22.959 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 21.766 -22.202 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 20.411 -24.499 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 23.092 -22.984 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 21.737 -25.282 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 23.078 -24.524 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 24.433 -22.226 0.000 0.00 0.00 O+0 HETATM 52 N UNK 0 24.405 -25.306 0.000 0.00 0.00 N+0 HETATM 53 C UNK 0 25.745 -24.549 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 25.760 -23.009 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 27.072 -25.331 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 18.890 -22.978 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 18.136 -24.321 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 18.104 -21.654 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 21.723 -26.822 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 20.382 -27.579 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 20.424 -29.119 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 19.027 -29.877 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 19.130 -27.164 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 23.082 -27.553 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 13.052 -19.801 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 13.052 -21.341 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 11.718 -19.031 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 11.718 -22.111 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 10.385 -19.801 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 10.385 -21.341 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 11.738 -23.609 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 9.051 -22.111 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 9.051 -19.031 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 9.072 -17.667 0.000 0.00 0.00 O+0 HETATM 75 N UNK 0 15.017 -22.872 0.000 0.00 0.00 N+0 HETATM 76 C UNK 0 15.017 -24.412 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 16.350 -25.182 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 13.683 -25.182 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 30.917 -10.757 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 32.263 -10.009 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 33.584 -10.801 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 34.930 -10.053 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 36.251 -10.845 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 37.597 -10.097 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 38.918 -10.889 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 49.573 -12.509 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 40.264 -10.142 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 41.585 -10.933 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 42.931 -10.186 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 44.252 -10.978 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 45.598 -10.230 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 46.919 -11.022 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 48.265 -10.274 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 49.586 -11.066 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 50.932 -10.319 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 52.253 -11.111 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 53.599 -10.363 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 54.920 -11.155 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 56.266 -10.407 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 57.587 -11.199 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 58.933 -10.452 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 60.254 -11.244 0.000 0.00 0.00 C+0 CONECT 1 2 3 20 CONECT 2 1 4 23 CONECT 3 1 5 CONECT 4 2 6 19 CONECT 5 3 6 21 CONECT 6 4 5 18 CONECT 7 8 9 18 CONECT 8 7 10 17 CONECT 9 7 11 CONECT 10 8 12 13 CONECT 11 9 12 15 CONECT 12 10 11 14 CONECT 13 10 45 CONECT 14 12 65 CONECT 15 11 16 CONECT 16 15 CONECT 17 8 CONECT 18 7 6 CONECT 19 4 CONECT 20 1 24 CONECT 21 5 22 CONECT 22 21 CONECT 23 2 CONECT 24 20 25 CONECT 25 24 26 42 CONECT 26 25 27 41 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 86 CONECT 41 26 CONECT 42 25 43 CONECT 43 44 42 79 CONECT 44 43 CONECT 45 46 47 13 56 CONECT 46 45 48 CONECT 47 45 49 CONECT 48 46 50 51 CONECT 49 47 50 59 CONECT 50 48 49 52 CONECT 51 48 CONECT 52 50 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 CONECT 56 57 58 45 CONECT 57 56 CONECT 58 56 CONECT 59 49 60 64 CONECT 60 59 61 63 CONECT 61 60 62 CONECT 62 61 CONECT 63 60 CONECT 64 59 CONECT 65 66 67 14 CONECT 66 65 68 75 CONECT 67 65 69 CONECT 68 66 70 71 CONECT 69 67 70 73 CONECT 70 68 69 72 CONECT 71 68 CONECT 72 70 CONECT 73 69 74 CONECT 74 73 CONECT 75 66 76 CONECT 76 77 78 75 CONECT 77 76 CONECT 78 76 CONECT 79 43 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 87 CONECT 86 40 CONECT 87 85 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 MASTER 0 0 0 0 0 0 0 0 102 0 210 0 END 3D PDB for HMDB0004945 (Ganglioside GM2 (d18:1/24:0))COMPND HMDB0004945 HETATM 1 C1 UNL 1 5.643 -2.684 6.447 1.00 0.00 C HETATM 2 C2 UNL 1 5.556 -4.064 7.079 1.00 0.00 C HETATM 3 C3 UNL 1 4.425 -4.105 8.110 1.00 0.00 C HETATM 4 C4 UNL 1 3.108 -3.811 7.416 1.00 0.00 C HETATM 5 C5 UNL 1 1.924 -3.830 8.343 1.00 0.00 C HETATM 6 C6 UNL 1 0.705 -3.493 7.539 1.00 0.00 C HETATM 7 C7 UNL 1 -0.573 -3.448 8.393 1.00 0.00 C HETATM 8 C8 UNL 1 -1.692 -3.058 7.419 1.00 0.00 C HETATM 9 C9 UNL 1 -3.017 -2.907 8.126 1.00 0.00 C HETATM 10 C10 UNL 1 -4.142 -2.519 7.201 1.00 0.00 C HETATM 11 C11 UNL 1 -3.801 -1.215 6.566 1.00 0.00 C HETATM 12 C12 UNL 1 -4.882 -0.701 5.595 1.00 0.00 C HETATM 13 C13 UNL 1 -4.303 0.565 5.021 1.00 0.00 C HETATM 14 C14 UNL 1 -5.151 1.242 4.027 1.00 0.00 C HETATM 15 C15 UNL 1 -5.530 2.515 4.263 1.00 0.00 C HETATM 16 C16 UNL 1 -6.377 3.167 3.239 1.00 0.00 C HETATM 17 O1 UNL 1 -6.842 4.408 3.632 1.00 0.00 O HETATM 18 C17 UNL 1 -5.556 3.372 1.942 1.00 0.00 C HETATM 19 C18 UNL 1 -4.509 4.407 2.252 1.00 0.00 C HETATM 20 O2 UNL 1 -3.464 3.861 2.913 1.00 0.00 O HETATM 21 C19 UNL 1 -2.495 4.707 3.415 1.00 0.00 C HETATM 22 O3 UNL 1 -1.426 4.952 2.528 1.00 0.00 O HETATM 23 C20 UNL 1 -0.199 4.427 2.998 1.00 0.00 C HETATM 24 C21 UNL 1 0.891 4.573 2.028 1.00 0.00 C HETATM 25 O4 UNL 1 1.028 5.970 1.793 1.00 0.00 O HETATM 26 C22 UNL 1 -0.591 2.995 3.356 1.00 0.00 C HETATM 27 O5 UNL 1 0.303 2.012 3.103 1.00 0.00 O HETATM 28 C23 UNL 1 0.094 1.387 1.889 1.00 0.00 C HETATM 29 O6 UNL 1 -1.017 0.448 2.029 1.00 0.00 O HETATM 30 C24 UNL 1 -1.488 0.308 0.762 1.00 0.00 C HETATM 31 C25 UNL 1 -2.920 0.058 0.537 1.00 0.00 C HETATM 32 O7 UNL 1 -3.153 -0.126 -0.824 1.00 0.00 O HETATM 33 C26 UNL 1 -0.533 -0.707 0.068 1.00 0.00 C HETATM 34 O8 UNL 1 -0.407 -1.822 0.916 1.00 0.00 O HETATM 35 C27 UNL 1 -1.249 -2.841 0.524 1.00 0.00 C HETATM 36 O9 UNL 1 -2.231 -2.992 1.554 1.00 0.00 O HETATM 37 C28 UNL 1 -3.230 -3.807 1.055 1.00 0.00 C HETATM 38 C29 UNL 1 -4.547 -3.679 1.778 1.00 0.00 C HETATM 39 O10 UNL 1 -5.418 -4.580 1.148 1.00 0.00 O HETATM 40 C30 UNL 1 -2.749 -5.228 1.228 1.00 0.00 C HETATM 41 O11 UNL 1 -3.148 -5.586 2.544 1.00 0.00 O HETATM 42 C31 UNL 1 -1.259 -5.238 1.228 1.00 0.00 C HETATM 43 O12 UNL 1 -0.772 -4.930 2.479 1.00 0.00 O HETATM 44 C32 UNL 1 -0.675 -4.192 0.266 1.00 0.00 C HETATM 45 N1 UNL 1 -0.917 -4.658 -1.099 1.00 0.00 N HETATM 46 C33 UNL 1 -0.024 -4.975 -2.073 1.00 0.00 C HETATM 47 C34 UNL 1 -0.391 -5.456 -3.450 1.00 0.00 C HETATM 48 O13 UNL 1 1.234 -4.889 -1.901 1.00 0.00 O HETATM 49 C35 UNL 1 0.741 0.012 -0.077 1.00 0.00 C HETATM 50 O14 UNL 1 1.758 -0.773 -0.586 1.00 0.00 O HETATM 51 C36 UNL 1 2.504 -0.319 -1.621 1.00 0.00 C HETATM 52 C37 UNL 1 1.662 0.121 -2.822 1.00 0.00 C HETATM 53 O15 UNL 1 0.416 0.032 -2.822 1.00 0.00 O HETATM 54 O16 UNL 1 2.292 0.628 -3.938 1.00 0.00 O HETATM 55 C38 UNL 1 3.389 -1.403 -2.209 1.00 0.00 C HETATM 56 C39 UNL 1 4.701 -1.588 -1.569 1.00 0.00 C HETATM 57 O17 UNL 1 4.843 -2.655 -0.722 1.00 0.00 O HETATM 58 C40 UNL 1 5.131 -0.350 -0.740 1.00 0.00 C HETATM 59 N2 UNL 1 6.540 -0.362 -0.621 1.00 0.00 N HETATM 60 C41 UNL 1 7.135 -0.663 0.666 1.00 0.00 C HETATM 61 C42 UNL 1 8.611 -0.683 0.813 1.00 0.00 C HETATM 62 O18 UNL 1 6.418 -0.908 1.649 1.00 0.00 O HETATM 63 C43 UNL 1 4.549 0.809 -1.526 1.00 0.00 C HETATM 64 C44 UNL 1 5.242 2.096 -1.243 1.00 0.00 C HETATM 65 O19 UNL 1 5.051 2.407 0.109 1.00 0.00 O HETATM 66 C45 UNL 1 4.597 3.194 -2.056 1.00 0.00 C HETATM 67 O20 UNL 1 4.771 2.967 -3.431 1.00 0.00 O HETATM 68 C46 UNL 1 5.167 4.549 -1.712 1.00 0.00 C HETATM 69 O21 UNL 1 4.476 5.488 -2.478 1.00 0.00 O HETATM 70 O22 UNL 1 3.188 0.843 -1.280 1.00 0.00 O HETATM 71 C47 UNL 1 1.161 0.624 1.273 1.00 0.00 C HETATM 72 O23 UNL 1 2.340 1.354 1.089 1.00 0.00 O HETATM 73 C48 UNL 1 -1.089 3.141 4.762 1.00 0.00 C HETATM 74 O24 UNL 1 -1.489 2.009 5.392 1.00 0.00 O HETATM 75 C49 UNL 1 -2.092 4.285 4.766 1.00 0.00 C HETATM 76 O25 UNL 1 -1.604 5.375 5.481 1.00 0.00 O HETATM 77 N3 UNL 1 -6.479 3.903 0.933 1.00 0.00 N HETATM 78 C50 UNL 1 -7.028 3.029 -0.034 1.00 0.00 C HETATM 79 O26 UNL 1 -6.724 1.782 0.108 1.00 0.00 O HETATM 80 C51 UNL 1 -7.878 3.325 -1.185 1.00 0.00 C HETATM 81 C52 UNL 1 -8.598 2.107 -1.721 1.00 0.00 C HETATM 82 C53 UNL 1 -9.228 2.380 -3.076 1.00 0.00 C HETATM 83 C54 UNL 1 -8.088 2.599 -4.100 1.00 0.00 C HETATM 84 C55 UNL 1 -7.293 1.376 -4.288 1.00 0.00 C HETATM 85 C56 UNL 1 -6.079 1.546 -5.197 1.00 0.00 C HETATM 86 C57 UNL 1 -5.420 0.200 -5.367 1.00 0.00 C HETATM 87 C58 UNL 1 -4.128 0.254 -6.144 1.00 0.00 C HETATM 88 C59 UNL 1 -3.593 -1.128 -6.344 1.00 0.00 C HETATM 89 C60 UNL 1 -2.314 -1.354 -7.001 1.00 0.00 C HETATM 90 C61 UNL 1 -2.067 -0.772 -8.348 1.00 0.00 C HETATM 91 C62 UNL 1 -0.817 -1.209 -8.997 1.00 0.00 C HETATM 92 C63 UNL 1 0.480 -1.049 -8.271 1.00 0.00 C HETATM 93 C64 UNL 1 1.621 -1.580 -9.132 1.00 0.00 C HETATM 94 C65 UNL 1 2.904 -1.638 -8.463 1.00 0.00 C HETATM 95 C66 UNL 1 3.532 -0.385 -7.908 1.00 0.00 C HETATM 96 C67 UNL 1 4.850 -0.771 -7.268 1.00 0.00 C HETATM 97 C68 UNL 1 5.604 0.374 -6.660 1.00 0.00 C HETATM 98 C69 UNL 1 6.893 -0.158 -6.035 1.00 0.00 C HETATM 99 C70 UNL 1 7.746 0.879 -5.406 1.00 0.00 C HETATM 100 C71 UNL 1 9.001 0.275 -4.783 1.00 0.00 C HETATM 101 C72 UNL 1 9.785 1.401 -4.162 1.00 0.00 C HETATM 102 C73 UNL 1 10.196 2.448 -5.166 1.00 0.00 C HETATM 103 H1 UNL 1 5.253 -1.905 7.151 1.00 0.00 H HETATM 104 H2 UNL 1 4.968 -2.659 5.588 1.00 0.00 H HETATM 105 H3 UNL 1 6.664 -2.450 6.105 1.00 0.00 H HETATM 106 H4 UNL 1 5.398 -4.788 6.260 1.00 0.00 H HETATM 107 H5 UNL 1 6.530 -4.238 7.576 1.00 0.00 H HETATM 108 H6 UNL 1 4.664 -3.298 8.860 1.00 0.00 H HETATM 109 H7 UNL 1 4.468 -5.059 8.626 1.00 0.00 H HETATM 110 H8 UNL 1 3.026 -4.583 6.601 1.00 0.00 H HETATM 111 H9 UNL 1 3.200 -2.774 7.009 1.00 0.00 H HETATM 112 H10 UNL 1 2.130 -3.079 9.144 1.00 0.00 H HETATM 113 H11 UNL 1 1.816 -4.823 8.817 1.00 0.00 H HETATM 114 H12 UNL 1 0.631 -4.241 6.737 1.00 0.00 H HETATM 115 H13 UNL 1 0.886 -2.517 7.056 1.00 0.00 H HETATM 116 H14 UNL 1 -0.731 -4.397 8.892 1.00 0.00 H HETATM 117 H15 UNL 1 -0.422 -2.603 9.097 1.00 0.00 H HETATM 118 H16 UNL 1 -1.714 -3.832 6.641 1.00 0.00 H HETATM 119 H17 UNL 1 -1.388 -2.058 7.061 1.00 0.00 H HETATM 120 H18 UNL 1 -3.267 -3.874 8.597 1.00 0.00 H HETATM 121 H19 UNL 1 -2.927 -2.143 8.919 1.00 0.00 H HETATM 122 H20 UNL 1 -5.045 -2.335 7.843 1.00 0.00 H HETATM 123 H21 UNL 1 -4.439 -3.316 6.519 1.00 0.00 H HETATM 124 H22 UNL 1 -3.816 -0.424 7.380 1.00 0.00 H HETATM 125 H23 UNL 1 -2.825 -1.132 6.098 1.00 0.00 H HETATM 126 H24 UNL 1 -5.121 -1.422 4.823 1.00 0.00 H HETATM 127 H25 UNL 1 -5.773 -0.498 6.215 1.00 0.00 H HETATM 128 H26 UNL 1 -3.357 0.225 4.495 1.00 0.00 H HETATM 129 H27 UNL 1 -4.048 1.225 5.880 1.00 0.00 H HETATM 130 H28 UNL 1 -5.488 0.737 3.100 1.00 0.00 H HETATM 131 H29 UNL 1 -5.191 2.972 5.182 1.00 0.00 H HETATM 132 H30 UNL 1 -7.286 2.551 3.005 1.00 0.00 H HETATM 133 H31 UNL 1 -7.567 4.260 4.310 1.00 0.00 H HETATM 134 H32 UNL 1 -5.152 2.403 1.704 1.00 0.00 H HETATM 135 H33 UNL 1 -5.015 5.125 2.972 1.00 0.00 H HETATM 136 H34 UNL 1 -4.243 5.013 1.357 1.00 0.00 H HETATM 137 H35 UNL 1 -2.974 5.726 3.424 1.00 0.00 H HETATM 138 H36 UNL 1 0.041 5.026 3.894 1.00 0.00 H HETATM 139 H37 UNL 1 0.779 4.132 1.035 1.00 0.00 H HETATM 140 H38 UNL 1 1.853 4.303 2.555 1.00 0.00 H HETATM 141 H39 UNL 1 1.106 6.370 2.697 1.00 0.00 H HETATM 142 H40 UNL 1 -1.486 2.753 2.685 1.00 0.00 H HETATM 143 H41 UNL 1 -0.445 2.096 1.184 1.00 0.00 H HETATM 144 H42 UNL 1 -1.265 1.279 0.192 1.00 0.00 H HETATM 145 H43 UNL 1 -3.407 -0.625 1.207 1.00 0.00 H HETATM 146 H44 UNL 1 -3.427 1.068 0.746 1.00 0.00 H HETATM 147 H45 UNL 1 -2.897 0.641 -1.386 1.00 0.00 H HETATM 148 H46 UNL 1 -1.094 -0.986 -0.860 1.00 0.00 H HETATM 149 H47 UNL 1 -1.848 -2.576 -0.377 1.00 0.00 H HETATM 150 H48 UNL 1 -3.412 -3.495 0.026 1.00 0.00 H HETATM 151 H49 UNL 1 -4.433 -4.030 2.828 1.00 0.00 H HETATM 152 H50 UNL 1 -4.951 -2.645 1.803 1.00 0.00 H HETATM 153 H51 UNL 1 -5.972 -5.047 1.801 1.00 0.00 H HETATM 154 H52 UNL 1 -3.235 -5.948 0.563 1.00 0.00 H HETATM 155 H53 UNL 1 -2.614 -5.059 3.199 1.00 0.00 H HETATM 156 H54 UNL 1 -0.839 -6.209 0.867 1.00 0.00 H HETATM 157 H55 UNL 1 0.165 -4.574 2.316 1.00 0.00 H HETATM 158 H56 UNL 1 0.408 -4.150 0.496 1.00 0.00 H HETATM 159 H57 UNL 1 -1.963 -4.748 -1.318 1.00 0.00 H HETATM 160 H58 UNL 1 -0.202 -4.597 -4.161 1.00 0.00 H HETATM 161 H59 UNL 1 -1.493 -5.613 -3.444 1.00 0.00 H HETATM 162 H60 UNL 1 0.148 -6.354 -3.760 1.00 0.00 H HETATM 163 H61 UNL 1 0.610 0.958 -0.703 1.00 0.00 H HETATM 164 H62 UNL 1 1.835 0.772 -4.821 1.00 0.00 H HETATM 165 H63 UNL 1 3.519 -1.227 -3.301 1.00 0.00 H HETATM 166 H64 UNL 1 2.811 -2.351 -2.146 1.00 0.00 H HETATM 167 H65 UNL 1 5.487 -1.707 -2.373 1.00 0.00 H HETATM 168 H66 UNL 1 3.992 -3.180 -0.738 1.00 0.00 H HETATM 169 H67 UNL 1 4.611 -0.410 0.234 1.00 0.00 H HETATM 170 H68 UNL 1 7.168 -0.172 -1.407 1.00 0.00 H HETATM 171 H69 UNL 1 8.859 -1.130 1.774 1.00 0.00 H HETATM 172 H70 UNL 1 9.023 0.335 0.630 1.00 0.00 H HETATM 173 H71 UNL 1 9.035 -1.364 0.022 1.00 0.00 H HETATM 174 H72 UNL 1 4.669 0.628 -2.640 1.00 0.00 H HETATM 175 H73 UNL 1 6.329 1.996 -1.486 1.00 0.00 H HETATM 176 H74 UNL 1 5.883 2.931 0.363 1.00 0.00 H HETATM 177 H75 UNL 1 3.497 3.178 -1.842 1.00 0.00 H HETATM 178 H76 UNL 1 4.174 3.564 -3.941 1.00 0.00 H HETATM 179 H77 UNL 1 6.232 4.601 -2.039 1.00 0.00 H HETATM 180 H78 UNL 1 5.057 4.757 -0.620 1.00 0.00 H HETATM 181 H79 UNL 1 5.016 5.816 -3.236 1.00 0.00 H HETATM 182 H80 UNL 1 1.401 -0.257 1.957 1.00 0.00 H HETATM 183 H81 UNL 1 2.281 2.171 1.590 1.00 0.00 H HETATM 184 H82 UNL 1 -0.192 3.523 5.387 1.00 0.00 H HETATM 185 H83 UNL 1 -1.249 2.009 6.360 1.00 0.00 H HETATM 186 H84 UNL 1 -2.995 3.931 5.314 1.00 0.00 H HETATM 187 H85 UNL 1 -1.899 6.245 5.106 1.00 0.00 H HETATM 188 H86 UNL 1 -6.712 4.893 0.950 1.00 0.00 H HETATM 189 H87 UNL 1 -8.704 4.019 -0.833 1.00 0.00 H HETATM 190 H88 UNL 1 -7.282 3.797 -1.979 1.00 0.00 H HETATM 191 H89 UNL 1 -9.447 1.825 -1.039 1.00 0.00 H HETATM 192 H90 UNL 1 -7.989 1.210 -1.799 1.00 0.00 H HETATM 193 H91 UNL 1 -9.822 3.292 -3.037 1.00 0.00 H HETATM 194 H92 UNL 1 -9.869 1.547 -3.419 1.00 0.00 H HETATM 195 H93 UNL 1 -8.585 2.854 -5.090 1.00 0.00 H HETATM 196 H94 UNL 1 -7.514 3.451 -3.821 1.00 0.00 H HETATM 197 H95 UNL 1 -7.963 0.648 -4.857 1.00 0.00 H HETATM 198 H96 UNL 1 -7.015 0.808 -3.378 1.00 0.00 H HETATM 199 H97 UNL 1 -6.416 1.974 -6.162 1.00 0.00 H HETATM 200 H98 UNL 1 -5.369 2.221 -4.689 1.00 0.00 H HETATM 201 H99 UNL 1 -6.098 -0.532 -5.886 1.00 0.00 H HETATM 202 HA0 UNL 1 -5.162 -0.163 -4.325 1.00 0.00 H HETATM 203 HA1 UNL 1 -4.416 0.652 -7.161 1.00 0.00 H HETATM 204 HA2 UNL 1 -3.376 0.917 -5.732 1.00 0.00 H HETATM 205 HA3 UNL 1 -3.580 -1.584 -5.303 1.00 0.00 H HETATM 206 HA4 UNL 1 -4.369 -1.789 -6.856 1.00 0.00 H HETATM 207 HA5 UNL 1 -2.163 -2.482 -7.114 1.00 0.00 H HETATM 208 HA6 UNL 1 -1.432 -1.066 -6.372 1.00 0.00 H HETATM 209 HA7 UNL 1 -2.055 0.345 -8.283 1.00 0.00 H HETATM 210 HA8 UNL 1 -2.910 -1.006 -9.066 1.00 0.00 H HETATM 211 HA9 UNL 1 -0.916 -2.271 -9.389 1.00 0.00 H HETATM 212 HB0 UNL 1 -0.716 -0.615 -9.948 1.00 0.00 H HETATM 213 HB1 UNL 1 0.420 -1.685 -7.377 1.00 0.00 H HETATM 214 HB2 UNL 1 0.649 0.023 -8.089 1.00 0.00 H HETATM 215 HB3 UNL 1 1.629 -1.093 -10.142 1.00 0.00 H HETATM 216 HB4 UNL 1 1.305 -2.656 -9.358 1.00 0.00 H HETATM 217 HB5 UNL 1 3.728 -2.048 -9.160 1.00 0.00 H HETATM 218 HB6 UNL 1 2.904 -2.460 -7.667 1.00 0.00 H HETATM 219 HB7 UNL 1 3.779 0.257 -8.772 1.00 0.00 H HETATM 220 HB8 UNL 1 2.910 0.186 -7.223 1.00 0.00 H HETATM 221 HB9 UNL 1 5.529 -1.173 -8.086 1.00 0.00 H HETATM 222 HC0 UNL 1 4.750 -1.632 -6.577 1.00 0.00 H HETATM 223 HC1 UNL 1 5.050 0.898 -5.867 1.00 0.00 H HETATM 224 HC2 UNL 1 5.929 1.120 -7.429 1.00 0.00 H HETATM 225 HC3 UNL 1 7.492 -0.698 -6.807 1.00 0.00 H HETATM 226 HC4 UNL 1 6.656 -0.931 -5.262 1.00 0.00 H HETATM 227 HC5 UNL 1 8.109 1.575 -6.203 1.00 0.00 H HETATM 228 HC6 UNL 1 7.218 1.399 -4.574 1.00 0.00 H HETATM 229 HC7 UNL 1 9.613 -0.204 -5.552 1.00 0.00 H HETATM 230 HC8 UNL 1 8.768 -0.447 -3.972 1.00 0.00 H HETATM 231 HC9 UNL 1 9.155 1.911 -3.417 1.00 0.00 H HETATM 232 HD0 UNL 1 10.722 1.033 -3.674 1.00 0.00 H HETATM 233 HD1 UNL 1 10.933 3.094 -4.660 1.00 0.00 H HETATM 234 HD2 UNL 1 10.734 2.017 -6.055 1.00 0.00 H HETATM 235 HD3 UNL 1 9.355 3.107 -5.450 1.00 0.00 H CONECT 1 2 103 104 105 CONECT 2 3 106 107 CONECT 3 4 108 109 CONECT 4 5 110 111 CONECT 5 6 112 113 CONECT 6 7 114 115 CONECT 7 8 116 117 CONECT 8 9 118 119 CONECT 9 10 120 121 CONECT 10 11 122 123 CONECT 11 12 124 125 CONECT 12 13 126 127 CONECT 13 14 128 129 CONECT 14 15 15 130 CONECT 15 16 131 CONECT 16 17 18 132 CONECT 17 133 CONECT 18 19 77 134 CONECT 19 20 135 136 CONECT 20 21 CONECT 21 22 75 137 CONECT 22 23 CONECT 23 24 26 138 CONECT 24 25 139 140 CONECT 25 141 CONECT 26 27 73 142 CONECT 27 28 CONECT 28 29 71 143 CONECT 29 30 CONECT 30 31 33 144 CONECT 31 32 145 146 CONECT 32 147 CONECT 33 34 49 148 CONECT 34 35 CONECT 35 36 44 149 CONECT 36 37 CONECT 37 38 40 150 CONECT 38 39 151 152 CONECT 39 153 CONECT 40 41 42 154 CONECT 41 155 CONECT 42 43 44 156 CONECT 43 157 CONECT 44 45 158 CONECT 45 46 159 CONECT 46 47 48 48 CONECT 47 160 161 162 CONECT 49 50 71 163 CONECT 50 51 CONECT 51 52 55 70 CONECT 52 53 53 54 CONECT 54 164 CONECT 55 56 165 166 CONECT 56 57 58 167 CONECT 57 168 CONECT 58 59 63 169 CONECT 59 60 170 CONECT 60 61 62 62 CONECT 61 171 172 173 CONECT 63 64 70 174 CONECT 64 65 66 175 CONECT 65 176 CONECT 66 67 68 177 CONECT 67 178 CONECT 68 69 179 180 CONECT 69 181 CONECT 71 72 182 CONECT 72 183 CONECT 73 74 75 184 CONECT 74 185 CONECT 75 76 186 CONECT 76 187 CONECT 77 78 188 CONECT 78 79 79 80 CONECT 80 81 189 190 CONECT 81 82 191 192 CONECT 82 83 193 194 CONECT 83 84 195 196 CONECT 84 85 197 198 CONECT 85 86 199 200 CONECT 86 87 201 202 CONECT 87 88 203 204 CONECT 88 89 205 206 CONECT 89 90 207 208 CONECT 90 91 209 210 CONECT 91 92 211 212 CONECT 92 93 213 214 CONECT 93 94 215 216 CONECT 94 95 217 218 CONECT 95 96 219 220 CONECT 96 97 221 222 CONECT 97 98 223 224 CONECT 98 99 225 226 CONECT 99 100 227 228 CONECT 100 101 229 230 CONECT 101 102 231 232 CONECT 102 233 234 235 END SMILES for HMDB0004945 (Ganglioside GM2 (d18:1/24:0))CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(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)[C@H](O)\C=C\CCCCCCCCCCCCC INCHI for HMDB0004945 (Ganglioside GM2 (d18:1/24:0))InChI=1S/C73H133N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(86)76-49(50(83)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-95-70-63(91)62(90)65(54(44-79)97-70)99-71-64(92)68(66(55(45-80)98-71)100-69-58(75-48(4)82)61(89)60(88)53(43-78)96-69)102-73(72(93)94)41-51(84)57(74-47(3)81)67(101-73)59(87)52(85)42-77/h37,39,49-55,57-71,77-80,83-85,87-92H,5-36,38,40-46H2,1-4H3,(H,74,81)(H,75,82)(H,76,86)(H,93,94)/b39-37+/t49-,50+,51-,52+,53+,54+,55+,57+,58+,59+,60-,61+,62+,63+,64+,65+,66-,67?,68+,69-,70+,71-,73-/m0/s1 3D Structure for HMDB0004945 (Ganglioside GM2 (d18:1/24:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C73H133N3O26 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1468.8416 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1467.917731443 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-tetracosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-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-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-tetracosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-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 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(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)[C@H](O)\C=C\CCCCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C73H133N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(86)76-49(50(83)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-95-70-63(91)62(90)65(54(44-79)97-70)99-71-64(92)68(66(55(45-80)98-71)100-69-58(75-48(4)82)61(89)60(88)53(43-78)96-69)102-73(72(93)94)41-51(84)57(74-47(3)81)67(101-73)59(87)52(85)42-77/h37,39,49-55,57-71,77-80,83-85,87-92H,5-36,38,40-46H2,1-4H3,(H,74,81)(H,75,82)(H,76,86)(H,93,94)/b39-37+/t49-,50+,51-,52+,53+,54+,55+,57+,58+,59+,60-,61+,62+,63+,64+,65+,66-,67?,68+,69-,70+,71-,73-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BLMYOYXBAKSCTQ-AQNOVQJBSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as galnacb1-4galb1-4glc- (ganglio series). These are neutral glycosphingolipids in which the root sequence is GalNAcb1-4Galb1-4Glc. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | GalNAcb1-4Galb1-4Glc- (Ganglio series) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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| 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 | FDB023533 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 16744931 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C04884 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | CPD-1100 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 20057341 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 53 proteins in total.
Enzymes
- General function:
- Involved in sialyltransferase activity
- Specific function:
- Involved in the production of gangliosides GD3 and GT3 from GM3; gangliosides are a subfamily of complex glycosphinglolipds that contain one or more residues of sialic acid.
- Gene Name:
- ST8SIA1
- Uniprot ID:
- Q92185
- Molecular weight:
- 40518.655
- General function:
- Involved in exo-alpha-sialidase activity
- Specific function:
- Hydrolyzes sialylated compounds.
- Gene Name:
- NEU2
- Uniprot ID:
- Q9Y3R4
- Molecular weight:
- Not Available
- General function:
- Involved in exo-alpha-sialidase activity
- Specific function:
- Plays a role in modulating the ganglioside content of the lipid bilayer at the level of membrane-bound sialyl glycoconjugates
- Gene Name:
- NEU3
- Uniprot ID:
- Q9UQ49
- Molecular weight:
- 48251.5
- General function:
- Involved in exo-alpha-sialidase activity
- Specific function:
- May function in lysosomal catabolism of sialylated glycoconjugates. Has sialidase activity towards synthetic substrates, such as 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid (4-MU-NANA or 4MU-NeuAc). Has a broad substrate specificity being active on glycoproteins, oligosaccharides and sialylated glycolipids.
- Gene Name:
- NEU4
- Uniprot ID:
- Q8WWR8
- Molecular weight:
- Not Available
- General function:
- Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
- Specific function:
- LPH splits lactose in the small intestine.
- Gene Name:
- LCT
- Uniprot ID:
- P09848
- Molecular weight:
- 218584.77
- 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 sialyltransferase activity
- Specific function:
- Catalyzes the formation of ganglioside GM3 (alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1, 4-beta-D-glucosylceramide).
- Gene Name:
- ST3GAL5
- Uniprot ID:
- Q9UNP4
- Molecular weight:
- 45584.69
- General function:
- Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
- Specific function:
- Cleaves beta-linked terminal galactosyl residues from gangliosides, glycoproteins, and glycosaminoglycans. Isoform 2 has no beta-galactosidase catalytic activity, but plays functional roles in the formation of extracellular elastic fibers (elastogenesis) and in the development of connective tissue. Seems to be identical to the elastin-binding protein (EBP), a major component of the non-integrin cell surface receptor expressed on fibroblasts, smooth muscle cells, chondroblasts, leukocytes, and certain cancer cell types. In elastin producing cells, associates with tropoelastin intracellularly and functions as a recycling molecular chaperone which facilitates the secretions of tropoelastin and its assembly into elastic fibers.
- Gene Name:
- GLB1
- Uniprot ID:
- P16278
- Molecular weight:
- Not Available
- General function:
- Involved in beta-N-acetylhexosaminidase activity
- Specific function:
- Responsible for the degradation of GM2 gangliosides, and a variety of other molecules containing terminal N-acetyl hexosamines, in the brain and other tissues.
- Gene Name:
- HEXB
- Uniprot ID:
- P07686
- Molecular weight:
- Not Available
Only showing the first 10 proteins. There are 53 proteins in total.