Showing metabocard for Ganglioside GD2 (d18:1/16:0) (HMDB0004925)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2006-05-04 10:11:32 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:02:45 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0004925 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GD2 (d18:1/16:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GD2 (d18:1/16:0) 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 GD2 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. The GD2 ganglioside is a cell surface component that appears on the surface of metastatic melanoma cells and is a marker for the progression of the disease.(PubMed ID 9216084)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 HMDB0004925 (Ganglioside GD2 (d18:1/16:0))
Mrv0541 02231220102D
114118 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
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15.8356 -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
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12.3633 -13.1378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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13.7922 -13.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7998 -12.3261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5028 -13.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1194 -12.3099 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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8.3364 -15.9615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7489 -16.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5114 -15.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3364 -17.3905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0988 -16.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5114 -17.3905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.0988 -18.1050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2738 -16.6760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8613 -15.9615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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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
5.5632 -10.6077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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
17.2837 -5.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9912 -5.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7125 -5.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4201 -5.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1412 -5.4093 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 -5.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4275 -5.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1351 -5.9046 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
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
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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
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4 19 1 1 0 0 0
1 20 1 1 0 0 0
5 21 1 1 0 0 0
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109108 1 0 0 0 0
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111110 1 0 0 0 0
112111 1 0 0 0 0
113112 1 0 0 0 0
114113 1 0 0 0 0
M END
3D MOL for HMDB0004925 (Ganglioside GD2 (d18:1/16:0))HMDB0004925
RDKit 3D
Ganglioside GD2 (d18:1/16:0)
248252 0 0 0 0 0 0 0 0999 V2000
-6.2634 2.0300 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3481 2.6852 2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6907 2.6629 1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6768 3.3552 2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8904 2.7258 3.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4547 1.3388 3.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6868 0.6181 4.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4521 0.3647 5.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4679 -0.5389 4.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1028 -1.8845 4.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1405 -2.7689 4.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6665 -2.2502 2.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7168 -3.2293 2.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5073 -3.4989 2.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2971 -3.2348 2.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0788 -3.4959 3.2489 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1124 -4.8826 3.5841 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8372 -3.2999 2.4692 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5475 -1.8669 2.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3019 -1.1172 3.2489 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8690 0.1558 2.8426 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5998 0.0236 2.8008 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9274 0.9884 1.8483 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3325 0.6572 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2322 0.7084 2.4633 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9688 2.2974 2.6509 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5386 3.3611 1.8789 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5486 4.0449 1.2697 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8509 5.3162 1.7884 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1012 5.6159 1.1430 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7411 6.7580 1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8869 7.8310 1.9044 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9568 5.8736 -0.3099 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1052 6.9221 -0.5292 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4712 7.8399 -1.4765 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0808 8.9912 -0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9340 9.4844 -1.8419 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8198 10.5849 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6164 10.9765 -2.4379 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1007 9.9796 -2.9862 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4217 11.3147 -3.3108 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6433 9.8860 -2.6065 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4769 10.6570 -1.4618 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3442 8.4249 -2.2480 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9072 7.7135 -3.3993 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3957 7.1677 -3.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8110 6.4433 -4.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2426 7.2899 -2.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3703 4.5528 -0.9110 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3473 4.5628 -2.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0864 3.6176 -2.9532 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8924 4.0607 -4.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0581 4.9962 -4.6552 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5460 3.5410 -5.4651 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3690 2.2957 -2.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0104 1.3729 -3.8344 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4268 0.0913 -3.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4723 1.3073 -3.6015 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1050 0.9319 -4.8510 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3456 -0.4452 -5.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9693 -0.9847 -6.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9997 -1.3200 -4.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1393 2.4362 -2.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5596 2.0142 -1.4934 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1568 3.0492 -0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6986 0.9443 -1.5044 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9669 1.7579 -1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1103 2.1165 -3.1095 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7606 0.5845 -0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4836 -0.7257 0.1644 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5512 -1.5754 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3656 -1.1242 -1.2737 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6766 -2.9445 -0.1878 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2022 -1.2269 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9002 -2.6041 0.1291 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5657 -2.8614 -0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8932 -2.5663 1.6133 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9707 -3.9627 2.0946 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8750 -4.5493 2.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0168 -5.9608 3.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8065 -3.9558 2.9154 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9559 -1.7370 2.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8941 -2.5563 3.1270 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1249 -3.4444 3.8713 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6283 -1.7048 4.1292 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4288 -2.6145 4.8681 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6875 -1.1004 5.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4932 -0.4866 6.1265 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5893 -0.8123 1.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3997 3.5799 -2.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1171 4.3193 -0.1494 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2839 3.3384 -0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1704 2.1763 3.8882 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9407 1.5644 4.9062 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0847 1.2993 3.7260 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1640 2.1052 3.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9449 -4.1195 1.2528 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7636 -4.3955 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3236 -3.8963 0.9554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7152 -5.2081 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 -4.8194 -1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6638 -5.6415 -2.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
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114248 1 0
M END
3D SDF for HMDB0004925 (Ganglioside GD2 (d18:1/16:0))
Mrv0541 02231220102D
114118 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
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6.2738 -16.6760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8613 -15.9615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0363 -15.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6238 -15.2471 0.0000 O 0 0 0 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
5.5632 -10.6077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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
17.2837 -5.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9912 -5.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7125 -5.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4201 -5.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1412 -5.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8488 -5.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5700 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2776 -5.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9988 -5.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7063 -5.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4275 -5.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1351 -5.9046 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
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
24 20 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 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
44 43 2 0 0 0 0
42 43 1 0 0 0 0
46 45 1 0 0 0 0
47 45 1 0 0 0 0
48 46 1 0 0 0 0
49 47 1 0 0 0 0
50 48 1 0 0 0 0
50 49 1 0 0 0 0
48 51 1 6 0 0 0
50 52 1 1 0 0 0
45 13 1 6 0 0 0
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 40 1 0 0 0 0
60 49 1 0 0 0 0
61 60 1 0 0 0 0
62 61 1 0 0 0 0
63 62 1 0 0 0 0
61 64 1 1 0 0 0
60 65 1 6 0 0 0
67 66 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
71 69 1 0 0 0 0
71 70 1 0 0 0 0
69 72 1 6 0 0 0
71 73 1 1 0 0 0
70 74 1 0 0 0 0
75 74 1 0 0 0 0
76 75 1 0 0 0 0
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78 73 1 0 0 0 0
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80 78 1 0 0 0 0
82 81 2 0 0 0 0
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66 81 1 1 0 0 0
66 64 1 6 0 0 0
74 84 1 6 0 0 0
75 85 1 1 0 0 0
87 86 1 0 0 0 0
88 86 1 0 0 0 0
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90 88 1 0 0 0 0
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89 92 1 1 0 0 0
91 93 1 1 0 0 0
90 94 1 1 0 0 0
95 94 1 0 0 0 0
87 96 1 6 0 0 0
86 14 1 1 0 0 0
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100 43 1 0 0 0 0
101100 1 0 0 0 0
102101 1 0 0 0 0
103102 1 0 0 0 0
104103 1 0 0 0 0
105104 1 0 0 0 0
106105 1 0 0 0 0
107106 1 0 0 0 0
108107 1 0 0 0 0
109108 1 0 0 0 0
110109 1 0 0 0 0
111110 1 0 0 0 0
112111 1 0 0 0 0
113112 1 0 0 0 0
114113 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0004925
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCC(=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](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C76H134N4O34/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(89)45(80-54(93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-105-71-63(99)62(98)65(52(39-84)107-71)109-72-64(100)69(66(53(40-85)108-72)110-70-57(79-44(5)88)61(97)59(95)50(37-82)106-70)114-76(74(103)104)35-48(91)56(78-43(4)87)68(113-76)60(96)51(38-83)111-75(73(101)102)34-47(90)55(77-42(3)86)67(112-75)58(94)49(92)36-81/h30,32,45-53,55-72,81-85,89-92,94-100H,6-29,31,33-41H2,1-5H3,(H,77,86)(H,78,87)(H,79,88)(H,80,93)(H,101,102)(H,103,104)/b32-30+/t45-,46+,47-,48-,49+,50+,51+,52+,53+,55+,56+,57+,58+,59-,60+,61+,62+,63+,64+,65+,66-,67?,68?,69+,70-,71+,72-,75+,76-/m0/s1
> <INCHI_KEY>
PVPNRXLHVQWWDR-FGFTZXMBSA-N
> <FORMULA>
C76H134N4O34
> <MOLECULAR_WEIGHT>
1647.8836
> <EXACT_MASS>
1646.887947456
> <JCHEM_ACCEPTOR_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
177.82630991662222
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.25
> <JCHEM_LOGP>
0.4603451196666599
> <ALOGPS_LOGS>
-3.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1180540032236013
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4492356253686416
> <JCHEM_PKA_STRONGEST_BASIC>
-3.685478687168658
> <JCHEM_POLAR_SURFACE_AREA>
606.9800000000001
> <JCHEM_REFRACTIVITY>
394.6595
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.52e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0004925 (Ganglioside GD2 (d18:1/16:0))HMDB0004925
RDKit 3D
Ganglioside GD2 (d18:1/16:0)
248252 0 0 0 0 0 0 0 0999 V2000
-6.2634 2.0300 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3481 2.6852 2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6907 2.6629 1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6768 3.3552 2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8904 2.7258 3.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4547 1.3388 3.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6868 0.6181 4.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4521 0.3647 5.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4679 -0.5389 4.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1028 -1.8845 4.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1405 -2.7689 4.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6665 -2.2502 2.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7168 -3.2293 2.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5073 -3.4989 2.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2971 -3.2348 2.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0788 -3.4959 3.2489 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1124 -4.8826 3.5841 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8372 -3.2999 2.4692 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5475 -1.8669 2.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3019 -1.1172 3.2489 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8690 0.1558 2.8426 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5998 0.0236 2.8008 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9274 0.9884 1.8483 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3325 0.6572 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2322 0.7084 2.4633 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9688 2.2974 2.6509 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5386 3.3611 1.8789 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5486 4.0449 1.2697 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8509 5.3162 1.7884 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1012 5.6159 1.1430 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7411 6.7580 1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8869 7.8310 1.9044 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9568 5.8736 -0.3099 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1052 6.9221 -0.5292 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4712 7.8399 -1.4765 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0808 8.9912 -0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9340 9.4844 -1.8419 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8198 10.5849 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6164 10.9765 -2.4379 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1007 9.9796 -2.9862 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4217 11.3147 -3.3108 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6433 9.8860 -2.6065 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4769 10.6570 -1.4618 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3442 8.4249 -2.2480 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9072 7.7135 -3.3993 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3957 7.1677 -3.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8110 6.4433 -4.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2426 7.2899 -2.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3703 4.5528 -0.9110 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3473 4.5628 -2.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0864 3.6176 -2.9532 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8924 4.0607 -4.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0581 4.9962 -4.6552 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5460 3.5410 -5.4651 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3690 2.2957 -2.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0104 1.3729 -3.8344 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4268 0.0913 -3.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4723 1.3073 -3.6015 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1050 0.9319 -4.8510 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3456 -0.4452 -5.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9693 -0.9847 -6.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9997 -1.3200 -4.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1393 2.4362 -2.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5596 2.0142 -1.4934 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1568 3.0492 -0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6986 0.9443 -1.5044 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9669 1.7579 -1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1103 2.1165 -3.1095 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7606 0.5845 -0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4836 -0.7257 0.1644 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5512 -1.5754 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3656 -1.1242 -1.2737 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6766 -2.9445 -0.1878 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2022 -1.2269 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9002 -2.6041 0.1291 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5657 -2.8614 -0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8932 -2.5663 1.6133 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9707 -3.9627 2.0946 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8750 -4.5493 2.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0168 -5.9608 3.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8065 -3.9558 2.9154 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9559 -1.7370 2.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8941 -2.5563 3.1270 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1249 -3.4444 3.8713 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6283 -1.7048 4.1292 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4288 -2.6145 4.8681 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6875 -1.1004 5.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4932 -0.4866 6.1265 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5893 -0.8123 1.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3997 3.5799 -2.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1171 4.3193 -0.1494 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2839 3.3384 -0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1704 2.1763 3.8882 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9407 1.5644 4.9062 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0847 1.2993 3.7260 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1640 2.1052 3.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9449 -4.1195 1.2528 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7636 -4.3955 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3236 -3.8963 0.9554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7152 -5.2081 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 -4.8194 -1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6638 -5.6415 -2.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9751 -7.0666 -2.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1037 -7.8892 -3.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1219 -8.4396 -4.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0212 -7.9339 -5.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3004 -7.6775 -4.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4629 -6.6985 -3.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9057 -6.6367 -3.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2538 -7.9391 -2.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6809 -7.8689 -1.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8895 -6.7999 -0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0437 -6.8569 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1874 -8.0875 1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3017 0.9325 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3899 2.3880 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2550 2.3749 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4333 2.0839 3.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0371 3.7285 2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9599 1.6405 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5786 3.2491 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3733 4.4363 2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6647 3.4217 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9242 2.7229 4.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6326 3.3901 4.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3615 1.4065 3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7022 0.7784 3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3652 1.2776 5.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2285 -0.3101 4.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9204 1.2956 6.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7408 -0.1626 6.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1472 -0.0170 4.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5717 -0.7254 5.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2714 -2.3500 5.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0363 -1.8276 4.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3073 -3.0250 4.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6513 -3.7571 3.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1504 -1.2761 2.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5316 -2.1000 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4488 -2.9609 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2466 -4.2243 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6402 -3.9180 3.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1810 -2.8109 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 -2.9576 4.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5852 -5.0729 4.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9234 -3.6347 2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3912 -1.3951 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6813 -1.8369 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0737 0.2434 1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1960 0.9663 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3784 -0.4201 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7179 1.2628 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1418 1.0042 2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0404 2.4649 2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5304 3.5210 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7273 4.6731 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0212 6.4710 2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7054 6.9979 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2843 8.6333 2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9484 6.0013 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2997 7.4318 -2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5286 8.5884 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2704 11.4726 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4378 10.2283 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9752 10.1830 -2.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3379 9.3746 -3.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9047 11.9460 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 10.1629 -3.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7457 11.3062 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4372 8.5073 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5763 7.5955 -4.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2121 6.7496 -5.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8860 6.6682 -5.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7135 5.3387 -4.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0815 3.7611 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1129 3.4104 -6.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5180 1.8277 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2877 2.4585 -3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 1.5891 -4.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5482 0.1821 -3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5960 0.3907 -2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4087 1.6285 -5.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4962 -1.9341 -6.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7069 -0.3126 -6.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2345 -1.2463 -7.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0301 2.7095 -3.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7174 1.5647 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0124 3.9448 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4441 0.2284 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8822 1.3497 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8842 2.7737 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1018 2.2084 -3.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7720 -3.6510 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3130 -0.6344 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4043 -1.4177 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4800 -3.4105 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5609 -3.4649 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8660 -2.2003 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8688 -4.4477 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9410 -6.4181 2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1087 -6.5558 3.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1439 -5.9296 4.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3892 -1.1205 3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5915 -3.1918 2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6514 -4.2381 4.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2804 -0.9428 3.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9600 -3.1370 4.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1014 -1.8859 5.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0519 -0.2885 4.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9718 -0.3305 6.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5092 5.2686 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4277 3.1142 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1470 3.1550 4.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 2.2116 5.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3348 0.9510 4.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3109 2.8790 3.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8427 -4.4998 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6395 -5.0368 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5986 -6.2771 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3792 -4.9109 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4387 -3.7509 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6541 -5.2317 -3.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0568 -5.3914 -3.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0043 -7.0472 -2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2639 -7.5394 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8143 -8.8106 -3.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9018 -7.3671 -4.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7547 -9.0095 -5.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2379 -9.4710 -4.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7228 -6.9762 -5.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2748 -8.6073 -6.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7161 -8.6969 -4.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 -7.4731 -5.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2600 -5.6472 -3.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8298 -6.9458 -2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5227 -6.4442 -3.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9513 -5.7778 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5320 -8.2069 -1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 -8.7415 -3.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9121 -8.8874 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3335 -7.6290 -2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7282 -5.8150 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9537 -6.8562 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3488 -5.9698 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9585 -6.6945 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2816 -8.4117 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9593 -7.9228 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5770 -8.9541 0.6518 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
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33 49 1 0
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51 50 1 1
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52 53 2 0
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55 56 1 0
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82 89 1 0
63 90 1 0
49 91 1 0
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26 93 1 0
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101102 1 0
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110111 1 0
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10135 1 0
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30156 1 6
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39165 1 0
40166 1 6
41167 1 0
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61183 1 0
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95215 1 1
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100218 1 0
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102223 1 0
103224 1 0
103225 1 0
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104227 1 0
105228 1 0
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106231 1 0
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107233 1 0
108234 1 0
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111240 1 0
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114246 1 0
114247 1 0
114248 1 0
M END
PDB for HMDB0004925 (Ganglioside GD2 (d18:1/16:0))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 49.573 -12.509 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 21.723 -26.822 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 20.382 -27.579 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 20.424 -29.119 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 19.027 -29.877 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 19.130 -27.164 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 23.082 -27.553 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 15.561 -29.795 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 16.331 -31.129 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 14.021 -29.795 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 15.561 -32.462 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 13.251 -31.129 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 14.021 -32.462 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 16.331 -33.796 0.000 0.00 0.00 O+0 HETATM 73 N UNK 0 13.251 -33.796 0.000 0.00 0.00 N+0 HETATM 74 C UNK 0 11.711 -31.129 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 10.941 -29.795 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 9.401 -29.795 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 8.631 -28.461 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 14.021 -35.130 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 15.561 -35.130 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 13.251 -36.463 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 15.561 -28.255 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 14.228 -27.485 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 16.895 -27.485 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 10.941 -32.462 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 11.711 -28.461 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 13.052 -19.801 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 13.052 -21.341 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 11.718 -19.031 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 11.718 -22.111 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 10.385 -19.801 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 10.385 -21.341 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 11.738 -23.609 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 9.051 -22.111 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 9.051 -19.031 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 9.072 -17.667 0.000 0.00 0.00 O+0 HETATM 96 N UNK 0 15.017 -22.872 0.000 0.00 0.00 N+0 HETATM 97 C UNK 0 15.017 -24.412 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 16.350 -25.182 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 13.683 -25.182 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 30.917 -10.757 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 32.263 -10.009 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 33.584 -10.801 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 34.930 -10.053 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 36.251 -10.845 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 37.597 -10.097 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 38.918 -10.889 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 40.264 -10.142 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 41.585 -10.933 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 42.931 -10.186 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 44.252 -10.978 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 45.598 -10.230 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 46.919 -11.022 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 48.265 -10.274 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 49.586 -11.066 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 86 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 59 CONECT 41 26 CONECT 42 25 43 CONECT 43 44 42 100 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 60 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 40 CONECT 60 49 61 65 CONECT 61 60 62 64 CONECT 62 61 63 CONECT 63 62 CONECT 64 61 66 CONECT 65 60 CONECT 66 67 68 81 64 CONECT 67 66 69 CONECT 68 66 70 CONECT 69 67 71 72 CONECT 70 68 71 74 CONECT 71 69 70 73 CONECT 72 69 CONECT 73 71 78 CONECT 74 70 75 84 CONECT 75 74 76 85 CONECT 76 75 77 CONECT 77 76 CONECT 78 73 79 80 CONECT 79 78 CONECT 80 78 CONECT 81 82 83 66 CONECT 82 81 CONECT 83 81 CONECT 84 74 CONECT 85 75 CONECT 86 87 88 14 CONECT 87 86 89 96 CONECT 88 86 90 CONECT 89 87 91 92 CONECT 90 88 91 94 CONECT 91 89 90 93 CONECT 92 89 CONECT 93 91 CONECT 94 90 95 CONECT 95 94 CONECT 96 87 97 CONECT 97 98 99 96 CONECT 98 97 CONECT 99 97 CONECT 100 43 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 109 CONECT 109 108 110 CONECT 110 109 111 CONECT 111 110 112 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 MASTER 0 0 0 0 0 0 0 0 114 0 236 0 END 3D PDB for HMDB0004925 (Ganglioside GD2 (d18:1/16:0))COMPND HMDB0004925 HETATM 1 C1 UNL 1 -6.263 2.030 1.476 1.00 0.00 C HETATM 2 C2 UNL 1 -7.348 2.685 2.307 1.00 0.00 C HETATM 3 C3 UNL 1 -8.691 2.663 1.618 1.00 0.00 C HETATM 4 C4 UNL 1 -9.677 3.355 2.500 1.00 0.00 C HETATM 5 C5 UNL 1 -9.890 2.726 3.845 1.00 0.00 C HETATM 6 C6 UNL 1 -10.455 1.339 3.644 1.00 0.00 C HETATM 7 C7 UNL 1 -10.687 0.618 4.940 1.00 0.00 C HETATM 8 C8 UNL 1 -9.452 0.365 5.727 1.00 0.00 C HETATM 9 C9 UNL 1 -8.468 -0.539 4.999 1.00 0.00 C HETATM 10 C10 UNL 1 -9.103 -1.884 4.720 1.00 0.00 C HETATM 11 C11 UNL 1 -8.141 -2.769 4.009 1.00 0.00 C HETATM 12 C12 UNL 1 -7.666 -2.250 2.688 1.00 0.00 C HETATM 13 C13 UNL 1 -6.717 -3.229 2.035 1.00 0.00 C HETATM 14 C14 UNL 1 -5.507 -3.499 2.880 1.00 0.00 C HETATM 15 C15 UNL 1 -4.297 -3.235 2.439 1.00 0.00 C HETATM 16 C16 UNL 1 -3.079 -3.496 3.249 1.00 0.00 C HETATM 17 O1 UNL 1 -3.112 -4.883 3.584 1.00 0.00 O HETATM 18 C17 UNL 1 -1.837 -3.300 2.469 1.00 0.00 C HETATM 19 C18 UNL 1 -1.548 -1.867 2.062 1.00 0.00 C HETATM 20 O2 UNL 1 -1.302 -1.117 3.249 1.00 0.00 O HETATM 21 C19 UNL 1 -0.869 0.156 2.843 1.00 0.00 C HETATM 22 O3 UNL 1 0.600 0.024 2.801 1.00 0.00 O HETATM 23 C20 UNL 1 0.927 0.988 1.848 1.00 0.00 C HETATM 24 C21 UNL 1 2.333 0.657 1.399 1.00 0.00 C HETATM 25 O4 UNL 1 3.232 0.708 2.463 1.00 0.00 O HETATM 26 C22 UNL 1 0.969 2.297 2.651 1.00 0.00 C HETATM 27 O5 UNL 1 0.539 3.361 1.879 1.00 0.00 O HETATM 28 C23 UNL 1 1.549 4.045 1.270 1.00 0.00 C HETATM 29 O6 UNL 1 1.851 5.316 1.788 1.00 0.00 O HETATM 30 C24 UNL 1 3.101 5.616 1.143 1.00 0.00 C HETATM 31 C25 UNL 1 3.741 6.758 1.875 1.00 0.00 C HETATM 32 O7 UNL 1 2.887 7.831 1.904 1.00 0.00 O HETATM 33 C26 UNL 1 2.957 5.874 -0.310 1.00 0.00 C HETATM 34 O8 UNL 1 2.105 6.922 -0.529 1.00 0.00 O HETATM 35 C27 UNL 1 2.471 7.840 -1.477 1.00 0.00 C HETATM 36 O9 UNL 1 3.081 8.991 -0.831 1.00 0.00 O HETATM 37 C28 UNL 1 3.934 9.484 -1.842 1.00 0.00 C HETATM 38 C29 UNL 1 4.820 10.585 -1.361 1.00 0.00 C HETATM 39 O10 UNL 1 5.616 10.977 -2.438 1.00 0.00 O HETATM 40 C30 UNL 1 3.101 9.980 -2.986 1.00 0.00 C HETATM 41 O11 UNL 1 3.422 11.315 -3.311 1.00 0.00 O HETATM 42 C31 UNL 1 1.643 9.886 -2.607 1.00 0.00 C HETATM 43 O12 UNL 1 1.477 10.657 -1.462 1.00 0.00 O HETATM 44 C32 UNL 1 1.344 8.425 -2.248 1.00 0.00 C HETATM 45 N1 UNL 1 0.907 7.713 -3.399 1.00 0.00 N HETATM 46 C33 UNL 1 -0.396 7.168 -3.538 1.00 0.00 C HETATM 47 C34 UNL 1 -0.811 6.443 -4.750 1.00 0.00 C HETATM 48 O13 UNL 1 -1.243 7.290 -2.616 1.00 0.00 O HETATM 49 C35 UNL 1 2.370 4.553 -0.911 1.00 0.00 C HETATM 50 O14 UNL 1 2.347 4.563 -2.242 1.00 0.00 O HETATM 51 C36 UNL 1 3.086 3.618 -2.953 1.00 0.00 C HETATM 52 C37 UNL 1 2.892 4.061 -4.396 1.00 0.00 C HETATM 53 O15 UNL 1 2.058 4.996 -4.655 1.00 0.00 O HETATM 54 O16 UNL 1 3.546 3.541 -5.465 1.00 0.00 O HETATM 55 C38 UNL 1 2.369 2.296 -2.840 1.00 0.00 C HETATM 56 C39 UNL 1 3.010 1.373 -3.834 1.00 0.00 C HETATM 57 O17 UNL 1 2.427 0.091 -3.559 1.00 0.00 O HETATM 58 C40 UNL 1 4.472 1.307 -3.601 1.00 0.00 C HETATM 59 N2 UNL 1 5.105 0.932 -4.851 1.00 0.00 N HETATM 60 C41 UNL 1 5.346 -0.445 -5.117 1.00 0.00 C HETATM 61 C42 UNL 1 5.969 -0.985 -6.333 1.00 0.00 C HETATM 62 O18 UNL 1 5.000 -1.320 -4.242 1.00 0.00 O HETATM 63 C43 UNL 1 5.139 2.436 -2.873 1.00 0.00 C HETATM 64 C44 UNL 1 5.560 2.014 -1.493 1.00 0.00 C HETATM 65 O19 UNL 1 6.157 3.049 -0.800 1.00 0.00 O HETATM 66 C45 UNL 1 6.699 0.944 -1.504 1.00 0.00 C HETATM 67 C46 UNL 1 7.967 1.758 -1.779 1.00 0.00 C HETATM 68 O20 UNL 1 8.110 2.117 -3.109 1.00 0.00 O HETATM 69 O21 UNL 1 6.761 0.585 -0.185 1.00 0.00 O HETATM 70 C47 UNL 1 6.484 -0.726 0.164 1.00 0.00 C HETATM 71 C48 UNL 1 7.551 -1.575 -0.475 1.00 0.00 C HETATM 72 O22 UNL 1 8.366 -1.124 -1.274 1.00 0.00 O HETATM 73 O23 UNL 1 7.677 -2.945 -0.188 1.00 0.00 O HETATM 74 C49 UNL 1 5.202 -1.227 -0.462 1.00 0.00 C HETATM 75 C50 UNL 1 4.900 -2.604 0.129 1.00 0.00 C HETATM 76 O24 UNL 1 3.566 -2.861 -0.289 1.00 0.00 O HETATM 77 C51 UNL 1 4.893 -2.566 1.613 1.00 0.00 C HETATM 78 N3 UNL 1 4.971 -3.963 2.095 1.00 0.00 N HETATM 79 C52 UNL 1 3.875 -4.549 2.738 1.00 0.00 C HETATM 80 C53 UNL 1 4.017 -5.961 3.237 1.00 0.00 C HETATM 81 O25 UNL 1 2.807 -3.956 2.915 1.00 0.00 O HETATM 82 C54 UNL 1 5.956 -1.737 2.257 1.00 0.00 C HETATM 83 C55 UNL 1 6.894 -2.556 3.127 1.00 0.00 C HETATM 84 O26 UNL 1 6.125 -3.444 3.871 1.00 0.00 O HETATM 85 C56 UNL 1 7.628 -1.705 4.129 1.00 0.00 C HETATM 86 O27 UNL 1 8.429 -2.614 4.868 1.00 0.00 O HETATM 87 C57 UNL 1 6.687 -1.100 5.141 1.00 0.00 C HETATM 88 O28 UNL 1 7.493 -0.487 6.127 1.00 0.00 O HETATM 89 O29 UNL 1 6.589 -0.812 1.507 1.00 0.00 O HETATM 90 O30 UNL 1 4.400 3.580 -2.747 1.00 0.00 O HETATM 91 C58 UNL 1 1.117 4.319 -0.149 1.00 0.00 C HETATM 92 O31 UNL 1 0.284 3.338 -0.652 1.00 0.00 O HETATM 93 C59 UNL 1 0.170 2.176 3.888 1.00 0.00 C HETATM 94 O32 UNL 1 0.941 1.564 4.906 1.00 0.00 O HETATM 95 C60 UNL 1 -1.085 1.299 3.726 1.00 0.00 C HETATM 96 O33 UNL 1 -2.164 2.105 3.335 1.00 0.00 O HETATM 97 N4 UNL 1 -1.945 -4.120 1.253 1.00 0.00 N HETATM 98 C61 UNL 1 -0.764 -4.395 0.516 1.00 0.00 C HETATM 99 O34 UNL 1 0.324 -3.896 0.955 1.00 0.00 O HETATM 100 C62 UNL 1 -0.715 -5.208 -0.718 1.00 0.00 C HETATM 101 C63 UNL 1 0.465 -4.819 -1.539 1.00 0.00 C HETATM 102 C64 UNL 1 0.664 -5.641 -2.790 1.00 0.00 C HETATM 103 C65 UNL 1 0.975 -7.067 -2.514 1.00 0.00 C HETATM 104 C66 UNL 1 1.104 -7.889 -3.712 1.00 0.00 C HETATM 105 C67 UNL 1 0.122 -8.440 -4.586 1.00 0.00 C HETATM 106 C68 UNL 1 -1.021 -7.934 -5.304 1.00 0.00 C HETATM 107 C69 UNL 1 -2.300 -7.677 -4.611 1.00 0.00 C HETATM 108 C70 UNL 1 -2.463 -6.698 -3.548 1.00 0.00 C HETATM 109 C71 UNL 1 -3.906 -6.637 -3.010 1.00 0.00 C HETATM 110 C72 UNL 1 -4.254 -7.939 -2.388 1.00 0.00 C HETATM 111 C73 UNL 1 -5.681 -7.869 -1.837 1.00 0.00 C HETATM 112 C74 UNL 1 -5.889 -6.800 -0.831 1.00 0.00 C HETATM 113 C75 UNL 1 -5.044 -6.857 0.395 1.00 0.00 C HETATM 114 C76 UNL 1 -5.187 -8.087 1.217 1.00 0.00 C HETATM 115 H1 UNL 1 -6.302 0.932 1.496 1.00 0.00 H HETATM 116 H2 UNL 1 -6.390 2.388 0.421 1.00 0.00 H HETATM 117 H3 UNL 1 -5.255 2.375 1.798 1.00 0.00 H HETATM 118 H4 UNL 1 -7.433 2.084 3.231 1.00 0.00 H HETATM 119 H5 UNL 1 -7.037 3.728 2.543 1.00 0.00 H HETATM 120 H6 UNL 1 -8.960 1.641 1.339 1.00 0.00 H HETATM 121 H7 UNL 1 -8.579 3.249 0.662 1.00 0.00 H HETATM 122 H8 UNL 1 -9.373 4.436 2.594 1.00 0.00 H HETATM 123 H9 UNL 1 -10.665 3.422 1.946 1.00 0.00 H HETATM 124 H10 UNL 1 -8.924 2.723 4.385 1.00 0.00 H HETATM 125 H11 UNL 1 -10.633 3.390 4.371 1.00 0.00 H HETATM 126 H12 UNL 1 -11.361 1.407 3.019 1.00 0.00 H HETATM 127 H13 UNL 1 -9.702 0.778 3.049 1.00 0.00 H HETATM 128 H14 UNL 1 -11.365 1.278 5.557 1.00 0.00 H HETATM 129 H15 UNL 1 -11.228 -0.310 4.787 1.00 0.00 H HETATM 130 H16 UNL 1 -8.920 1.296 6.053 1.00 0.00 H HETATM 131 H17 UNL 1 -9.741 -0.163 6.656 1.00 0.00 H HETATM 132 H18 UNL 1 -8.147 -0.017 4.092 1.00 0.00 H HETATM 133 H19 UNL 1 -7.572 -0.725 5.625 1.00 0.00 H HETATM 134 H20 UNL 1 -9.271 -2.350 5.740 1.00 0.00 H HETATM 135 H21 UNL 1 -10.036 -1.828 4.141 1.00 0.00 H HETATM 136 H22 UNL 1 -7.307 -3.025 4.697 1.00 0.00 H HETATM 137 H23 UNL 1 -8.651 -3.757 3.816 1.00 0.00 H HETATM 138 H24 UNL 1 -7.150 -1.276 2.749 1.00 0.00 H HETATM 139 H25 UNL 1 -8.532 -2.100 2.014 1.00 0.00 H HETATM 140 H26 UNL 1 -6.449 -2.961 0.997 1.00 0.00 H HETATM 141 H27 UNL 1 -7.247 -4.224 1.940 1.00 0.00 H HETATM 142 H28 UNL 1 -5.640 -3.918 3.865 1.00 0.00 H HETATM 143 H29 UNL 1 -4.181 -2.811 1.451 1.00 0.00 H HETATM 144 H30 UNL 1 -3.032 -2.958 4.197 1.00 0.00 H HETATM 145 H31 UNL 1 -2.585 -5.073 4.376 1.00 0.00 H HETATM 146 H32 UNL 1 -0.923 -3.635 2.975 1.00 0.00 H HETATM 147 H33 UNL 1 -2.391 -1.395 1.527 1.00 0.00 H HETATM 148 H34 UNL 1 -0.681 -1.837 1.390 1.00 0.00 H HETATM 149 H35 UNL 1 -1.074 0.243 1.759 1.00 0.00 H HETATM 150 H36 UNL 1 0.196 0.966 1.058 1.00 0.00 H HETATM 151 H37 UNL 1 2.378 -0.420 1.046 1.00 0.00 H HETATM 152 H38 UNL 1 2.718 1.263 0.589 1.00 0.00 H HETATM 153 H39 UNL 1 4.142 1.004 2.186 1.00 0.00 H HETATM 154 H40 UNL 1 2.040 2.465 2.838 1.00 0.00 H HETATM 155 H41 UNL 1 2.530 3.521 1.355 1.00 0.00 H HETATM 156 H42 UNL 1 3.727 4.673 1.321 1.00 0.00 H HETATM 157 H43 UNL 1 4.021 6.471 2.916 1.00 0.00 H HETATM 158 H44 UNL 1 4.705 6.998 1.364 1.00 0.00 H HETATM 159 H45 UNL 1 3.284 8.633 2.338 1.00 0.00 H HETATM 160 H46 UNL 1 3.948 6.001 -0.796 1.00 0.00 H HETATM 161 H47 UNL 1 3.300 7.432 -2.076 1.00 0.00 H HETATM 162 H48 UNL 1 4.529 8.588 -2.167 1.00 0.00 H HETATM 163 H49 UNL 1 4.270 11.473 -1.011 1.00 0.00 H HETATM 164 H50 UNL 1 5.438 10.228 -0.504 1.00 0.00 H HETATM 165 H51 UNL 1 5.975 10.183 -2.925 1.00 0.00 H HETATM 166 H52 UNL 1 3.338 9.375 -3.884 1.00 0.00 H HETATM 167 H53 UNL 1 2.905 11.946 -2.738 1.00 0.00 H HETATM 168 H54 UNL 1 0.959 10.163 -3.416 1.00 0.00 H HETATM 169 H55 UNL 1 0.746 11.306 -1.605 1.00 0.00 H HETATM 170 H56 UNL 1 0.437 8.507 -1.556 1.00 0.00 H HETATM 171 H57 UNL 1 1.576 7.596 -4.190 1.00 0.00 H HETATM 172 H58 UNL 1 -0.212 6.750 -5.644 1.00 0.00 H HETATM 173 H59 UNL 1 -1.886 6.668 -5.017 1.00 0.00 H HETATM 174 H60 UNL 1 -0.714 5.339 -4.667 1.00 0.00 H HETATM 175 H61 UNL 1 3.082 3.761 -0.569 1.00 0.00 H HETATM 176 H62 UNL 1 3.113 3.410 -6.375 1.00 0.00 H HETATM 177 H63 UNL 1 2.518 1.828 -1.839 1.00 0.00 H HETATM 178 H64 UNL 1 1.288 2.458 -3.051 1.00 0.00 H HETATM 179 H65 UNL 1 2.702 1.589 -4.878 1.00 0.00 H HETATM 180 H66 UNL 1 1.548 0.182 -3.145 1.00 0.00 H HETATM 181 H67 UNL 1 4.596 0.391 -2.926 1.00 0.00 H HETATM 182 H68 UNL 1 5.409 1.629 -5.583 1.00 0.00 H HETATM 183 H69 UNL 1 6.496 -1.934 -6.092 1.00 0.00 H HETATM 184 H70 UNL 1 6.707 -0.313 -6.811 1.00 0.00 H HETATM 185 H71 UNL 1 5.235 -1.246 -7.134 1.00 0.00 H HETATM 186 H72 UNL 1 6.030 2.709 -3.442 1.00 0.00 H HETATM 187 H73 UNL 1 4.717 1.565 -0.919 1.00 0.00 H HETATM 188 H74 UNL 1 6.012 3.945 -1.186 1.00 0.00 H HETATM 189 H75 UNL 1 6.444 0.228 -2.244 1.00 0.00 H HETATM 190 H76 UNL 1 8.882 1.350 -1.339 1.00 0.00 H HETATM 191 H77 UNL 1 7.884 2.774 -1.250 1.00 0.00 H HETATM 192 H78 UNL 1 9.102 2.208 -3.267 1.00 0.00 H HETATM 193 H79 UNL 1 7.772 -3.651 -0.882 1.00 0.00 H HETATM 194 H80 UNL 1 4.313 -0.634 -0.271 1.00 0.00 H HETATM 195 H81 UNL 1 5.404 -1.418 -1.534 1.00 0.00 H HETATM 196 H82 UNL 1 5.480 -3.410 -0.307 1.00 0.00 H HETATM 197 H83 UNL 1 3.561 -3.465 -1.076 1.00 0.00 H HETATM 198 H84 UNL 1 3.866 -2.200 1.925 1.00 0.00 H HETATM 199 H85 UNL 1 5.869 -4.448 1.901 1.00 0.00 H HETATM 200 H86 UNL 1 4.941 -6.418 2.851 1.00 0.00 H HETATM 201 H87 UNL 1 3.109 -6.556 3.062 1.00 0.00 H HETATM 202 H88 UNL 1 4.144 -5.930 4.360 1.00 0.00 H HETATM 203 H89 UNL 1 5.389 -1.120 3.045 1.00 0.00 H HETATM 204 H90 UNL 1 7.591 -3.192 2.541 1.00 0.00 H HETATM 205 H91 UNL 1 6.651 -4.238 4.145 1.00 0.00 H HETATM 206 H92 UNL 1 8.280 -0.943 3.729 1.00 0.00 H HETATM 207 H93 UNL 1 8.960 -3.137 4.214 1.00 0.00 H HETATM 208 H94 UNL 1 6.101 -1.886 5.677 1.00 0.00 H HETATM 209 H95 UNL 1 6.052 -0.288 4.753 1.00 0.00 H HETATM 210 H96 UNL 1 6.972 -0.330 6.958 1.00 0.00 H HETATM 211 H97 UNL 1 0.509 5.269 -0.158 1.00 0.00 H HETATM 212 H98 UNL 1 -0.428 3.114 0.011 1.00 0.00 H HETATM 213 H99 UNL 1 -0.147 3.155 4.247 1.00 0.00 H HETATM 214 HA0 UNL 1 1.316 2.212 5.523 1.00 0.00 H HETATM 215 HA1 UNL 1 -1.335 0.951 4.755 1.00 0.00 H HETATM 216 HA2 UNL 1 -2.311 2.879 3.894 1.00 0.00 H HETATM 217 HA3 UNL 1 -2.843 -4.500 0.910 1.00 0.00 H HETATM 218 HA4 UNL 1 -1.640 -5.037 -1.337 1.00 0.00 H HETATM 219 HA5 UNL 1 -0.599 -6.277 -0.422 1.00 0.00 H HETATM 220 HA6 UNL 1 1.379 -4.911 -0.919 1.00 0.00 H HETATM 221 HA7 UNL 1 0.439 -3.751 -1.860 1.00 0.00 H HETATM 222 HA8 UNL 1 1.654 -5.232 -3.259 1.00 0.00 H HETATM 223 HA9 UNL 1 -0.057 -5.391 -3.546 1.00 0.00 H HETATM 224 HB0 UNL 1 2.004 -7.047 -2.001 1.00 0.00 H HETATM 225 HB1 UNL 1 0.264 -7.539 -1.795 1.00 0.00 H HETATM 226 HB2 UNL 1 1.814 -8.811 -3.442 1.00 0.00 H HETATM 227 HB3 UNL 1 1.902 -7.367 -4.422 1.00 0.00 H HETATM 228 HB4 UNL 1 0.755 -9.010 -5.430 1.00 0.00 H HETATM 229 HB5 UNL 1 -0.238 -9.471 -4.069 1.00 0.00 H HETATM 230 HB6 UNL 1 -0.723 -6.976 -5.907 1.00 0.00 H HETATM 231 HB7 UNL 1 -1.275 -8.607 -6.219 1.00 0.00 H HETATM 232 HB8 UNL 1 -2.716 -8.697 -4.231 1.00 0.00 H HETATM 233 HB9 UNL 1 -3.104 -7.473 -5.424 1.00 0.00 H HETATM 234 HC0 UNL 1 -2.260 -5.647 -3.838 1.00 0.00 H HETATM 235 HC1 UNL 1 -1.830 -6.946 -2.658 1.00 0.00 H HETATM 236 HC2 UNL 1 -4.523 -6.444 -3.899 1.00 0.00 H HETATM 237 HC3 UNL 1 -3.951 -5.778 -2.323 1.00 0.00 H HETATM 238 HC4 UNL 1 -3.532 -8.207 -1.585 1.00 0.00 H HETATM 239 HC5 UNL 1 -4.274 -8.741 -3.127 1.00 0.00 H HETATM 240 HC6 UNL 1 -5.912 -8.887 -1.490 1.00 0.00 H HETATM 241 HC7 UNL 1 -6.334 -7.629 -2.719 1.00 0.00 H HETATM 242 HC8 UNL 1 -5.728 -5.815 -1.316 1.00 0.00 H HETATM 243 HC9 UNL 1 -6.954 -6.856 -0.501 1.00 0.00 H HETATM 244 HD0 UNL 1 -5.349 -5.970 1.030 1.00 0.00 H HETATM 245 HD1 UNL 1 -3.958 -6.694 0.206 1.00 0.00 H HETATM 246 HD2 UNL 1 -4.282 -8.412 1.737 1.00 0.00 H HETATM 247 HD3 UNL 1 -5.959 -7.923 2.029 1.00 0.00 H HETATM 248 HD4 UNL 1 -5.577 -8.954 0.652 1.00 0.00 H CONECT 1 2 115 116 117 CONECT 2 3 118 119 CONECT 3 4 120 121 CONECT 4 5 122 123 CONECT 5 6 124 125 CONECT 6 7 126 127 CONECT 7 8 128 129 CONECT 8 9 130 131 CONECT 9 10 132 133 CONECT 10 11 134 135 CONECT 11 12 136 137 CONECT 12 13 138 139 CONECT 13 14 140 141 CONECT 14 15 15 142 CONECT 15 16 143 CONECT 16 17 18 144 CONECT 17 145 CONECT 18 19 97 146 CONECT 19 20 147 148 CONECT 20 21 CONECT 21 22 95 149 CONECT 22 23 CONECT 23 24 26 150 CONECT 24 25 151 152 CONECT 25 153 CONECT 26 27 93 154 CONECT 27 28 CONECT 28 29 91 155 CONECT 29 30 CONECT 30 31 33 156 CONECT 31 32 157 158 CONECT 32 159 CONECT 33 34 49 160 CONECT 34 35 CONECT 35 36 44 161 CONECT 36 37 CONECT 37 38 40 162 CONECT 38 39 163 164 CONECT 39 165 CONECT 40 41 42 166 CONECT 41 167 CONECT 42 43 44 168 CONECT 43 169 CONECT 44 45 170 CONECT 45 46 171 CONECT 46 47 48 48 CONECT 47 172 173 174 CONECT 49 50 91 175 CONECT 50 51 CONECT 51 52 55 90 CONECT 52 53 53 54 CONECT 54 176 CONECT 55 56 177 178 CONECT 56 57 58 179 CONECT 57 180 CONECT 58 59 63 181 CONECT 59 60 182 CONECT 60 61 62 62 CONECT 61 183 184 185 CONECT 63 64 90 186 CONECT 64 65 66 187 CONECT 65 188 CONECT 66 67 69 189 CONECT 67 68 190 191 CONECT 68 192 CONECT 69 70 CONECT 70 71 74 89 CONECT 71 72 72 73 CONECT 73 193 CONECT 74 75 194 195 CONECT 75 76 77 196 CONECT 76 197 CONECT 77 78 82 198 CONECT 78 79 199 CONECT 79 80 81 81 CONECT 80 200 201 202 CONECT 82 83 89 203 CONECT 83 84 85 204 CONECT 84 205 CONECT 85 86 87 206 CONECT 86 207 CONECT 87 88 208 209 CONECT 88 210 CONECT 91 92 211 CONECT 92 212 CONECT 93 94 95 213 CONECT 94 214 CONECT 95 96 215 CONECT 96 216 CONECT 97 98 217 CONECT 98 99 99 100 CONECT 100 101 218 219 CONECT 101 102 220 221 CONECT 102 103 222 223 CONECT 103 104 224 225 CONECT 104 105 226 227 CONECT 105 106 228 229 CONECT 106 107 230 231 CONECT 107 108 232 233 CONECT 108 109 234 235 CONECT 109 110 236 237 CONECT 110 111 238 239 CONECT 111 112 240 241 CONECT 112 113 242 243 CONECT 113 114 244 245 CONECT 114 246 247 248 END SMILES for HMDB0004925 (Ganglioside GD2 (d18:1/16:0))CCCCCCCCCCCCCCCC(=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](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC INCHI for HMDB0004925 (Ganglioside GD2 (d18:1/16:0))InChI=1S/C76H134N4O34/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(89)45(80-54(93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-105-71-63(99)62(98)65(52(39-84)107-71)109-72-64(100)69(66(53(40-85)108-72)110-70-57(79-44(5)88)61(97)59(95)50(37-82)106-70)114-76(74(103)104)35-48(91)56(78-43(4)87)68(113-76)60(96)51(38-83)111-75(73(101)102)34-47(90)55(77-42(3)86)67(112-75)58(94)49(92)36-81/h30,32,45-53,55-72,81-85,89-92,94-100H,6-29,31,33-41H2,1-5H3,(H,77,86)(H,78,87)(H,79,88)(H,80,93)(H,101,102)(H,103,104)/b32-30+/t45-,46+,47-,48-,49+,50+,51+,52+,53+,55+,56+,57+,58+,59-,60+,61+,62+,63+,64+,65+,66-,67?,68?,69+,70-,71+,72-,75+,76-/m0/s1 3D Structure for HMDB0004925 (Ganglioside GD2 (d18:1/16:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C76H134N4O34 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1647.8836 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1646.887947456 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCC(=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](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H134N4O34/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(89)45(80-54(93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-105-71-63(99)62(98)65(52(39-84)107-71)109-72-64(100)69(66(53(40-85)108-72)110-70-57(79-44(5)88)61(97)59(95)50(37-82)106-70)114-76(74(103)104)35-48(91)56(78-43(4)87)68(113-76)60(96)51(38-83)111-75(73(101)102)34-47(90)55(77-42(3)86)67(112-75)58(94)49(92)36-81/h30,32,45-53,55-72,81-85,89-92,94-100H,6-29,31,33-41H2,1-5H3,(H,77,86)(H,78,87)(H,79,88)(H,80,93)(H,101,102)(H,103,104)/b32-30+/t45-,46+,47-,48-,49+,50+,51+,52+,53+,55+,56+,57+,58+,59-,60+,61+,62+,63+,64+,65+,66-,67?,68?,69+,70-,71+,72-,75+,76-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PVPNRXLHVQWWDR-FGFTZXMBSA-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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17216304 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 22833637 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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.