Showing metabocard for Ganglioside GD2 (d18:1/14:0) (HMDB0011852)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:18:05 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:03 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0011852 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GD2 (d18:1/14:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GD2 (d18:1/14:0) is a ganglioside. A ganglioside is a compound composed of a glycosphingolipid (ceramide and oligosaccharide) with one or more sialic acids (AKA n-acetylneuraminic acid, NANA) linked on the sugar chain. The 60+ known gangliosides differ mainly in the position and number of NANA residues. It is a component of the cell plasma membrane that modulates cell signal transduction events. It appears that they concentrate in lipid rafts. They have recently been found to be highly important in immunology. Natural and semisynthetic gangliosides are considered possible therapeutics for neurodegenerative disorders. Gangliosides are more complex glycosphingolipids in which oligosaccharide chains containing N-acetylneuraminic acid (NeuNAc) are attached to a ceramide. NeuNAc, an acetylated derivative of the carbohydrate sialic acid, makes the head groups of Gangliosides anionic. NB: the M in GM2 stands for monosialo, i.e., one NeuNAc residue. GM2 is the second monosialo ganglioside characterized, thus the subscript 2. Their structural diversity results from variation in the composition and sequence of the sugar residues. In all Gangliosides, the ceramide is linked through its C-1 to a beta-glucosyl residue, which, in turn, is bound to a beta-galactosyl residue. (Wikipedia) Particularly, Ganglioside GD2 (d18:1/14:0) is a GD2 ganglioside. A glycosphingolipid (ceramide and oligosaccharide) or oligoglycosylceramide with one or more sialic acids (i.e. n-acetylneuraminic acid) linked on the sugar chain. It is a component the cell plasma membrane which modulates cell signal transduction events. Gangliosides have been found to be highly important in immunology. Ganglioside 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 HMDB0011852 (Ganglioside GD2 (d18:1/14:0))
Mrv1652307191923502D
137141 0 0 1 0 999 V2000
-6.0618 -18.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3993 -17.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2637 -15.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3584 -14.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6959 -13.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7906 -13.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1281 -12.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5603 -11.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9925 -10.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0871 -9.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8442 -8.9064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.9389 -8.0868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-11.3613 -9.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2384 -5.7921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6309 -5.2338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9671 -6.7756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6296 -7.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2101 -7.1034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.5193 -7.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4247 -8.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8569 -7.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0998 -7.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5626 -7.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3197 -7.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9821 -7.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4016 -6.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.5782 -7.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.9977 -6.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6602 -6.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7496 -9.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4777 -7.4832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
14 13 1 4 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 6 0 0 0
28 27 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 6 0 0 0
31 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 6 0 0 0
35 34 1 6 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 6 0 0 0
38 39 1 0 0 0 0
37 40 1 0 0 0 0
40 41 1 6 0 0 0
40 42 1 0 0 0 0
42 43 1 6 0 0 0
42 44 1 0 0 0 0
35 44 1 0 0 0 0
44 45 1 1 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
33 49 1 0 0 0 0
49 50 1 6 0 0 0
51 50 1 1 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 1 0 0 0
53 55 1 0 0 0 0
55 56 1 6 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 2 0 0 0 0
55 60 1 0 0 0 0
60 61 1 0 0 0 0
51 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 1 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
64 67 1 6 0 0 0
68 67 1 6 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 6 0 0 0
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77 79 1 0 0 0 0
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81 83 1 0 0 0 0
83 84 1 0 0 0 0
68 85 1 1 0 0 0
85 86 1 0 0 0 0
85 87 2 0 0 0 0
51 88 1 6 0 0 0
88 89 1 0 0 0 0
88 90 2 0 0 0 0
49 91 1 0 0 0 0
28 91 1 0 0 0 0
91 92 1 1 0 0 0
26 93 1 0 0 0 0
93 94 1 1 0 0 0
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21 95 1 0 0 0 0
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18 97 1 6 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
98100 1 0 0 0 0
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101102 1 0 0 0 0
102103 1 0 0 0 0
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104105 1 0 0 0 0
105106 1 0 0 0 0
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107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
16113 1 6 0 0 0
18114 1 1 0 0 0
21115 1 6 0 0 0
23116 1 6 0 0 0
26117 1 1 0 0 0
28118 1 1 0 0 0
30119 1 1 0 0 0
33120 1 1 0 0 0
35121 1 1 0 0 0
37122 1 1 0 0 0
40123 1 1 0 0 0
42124 1 1 0 0 0
44125 1 6 0 0 0
49126 1 1 0 0 0
53127 1 6 0 0 0
55128 1 1 0 0 0
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64130 1 1 0 0 0
70131 1 1 0 0 0
72132 1 6 0 0 0
79133 1 6 0 0 0
81134 1 1 0 0 0
91135 1 6 0 0 0
93136 1 6 0 0 0
95137 1 1 0 0 0
M END
3D MOL for HMDB0011852 (Ganglioside GD2 (d18:1/14:0))HMDB0011852
RDKit 3D
Ganglioside GD2 (d18:1/14:0)
243247 0 0 0 0 0 0 0 0999 V2000
8.4215 0.3957 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9139 1.7844 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0497 2.0507 -2.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5642 3.4425 -2.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1355 3.6019 -2.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5755 5.0047 -2.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3462 6.0314 -2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8778 7.4049 -2.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8052 8.2092 -3.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9439 7.8291 -4.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4986 7.6387 -4.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5709 7.3452 -5.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 6.1619 -6.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8700 5.9464 -7.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1242 4.9795 -7.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8850 3.6127 -6.9478 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0246 2.8102 -8.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 2.9780 -5.9471 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7892 1.4691 -6.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6513 0.9248 -5.4385 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6230 -0.4653 -5.4553 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4755 -0.9782 -6.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6722 -0.9888 -5.4124 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.7176 -0.5779 -3.9718 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4898 -1.4221 -3.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6577 -0.9140 -2.7015 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4743 -0.3513 -1.3625 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7377 0.2941 -1.2331 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6116 1.6268 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8840 2.2180 -0.5978 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5564 -0.7531 -0.4787 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1824 -0.6672 0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0682 -0.2484 1.7666 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7557 1.0968 2.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3389 1.5979 3.2041 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9220 3.0775 3.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4788 3.6237 4.4371 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8209 0.9547 4.4826 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9134 1.7548 5.1563 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2134 -0.3739 4.0905 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0127 -0.0009 3.4059 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0386 -1.0825 3.0081 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4184 -1.4572 3.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3848 -2.3076 4.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6254 -2.7235 5.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3510 -2.7234 5.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2671 -2.0897 -1.1782 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3731 -2.7976 -0.5287 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4544 -4.0465 -0.0412 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5828 -5.1691 -1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6356 -5.0473 -2.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6890 -4.1588 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6705 -5.1986 1.8404 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.2193 2.0764 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7008 1.0144 1.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0049 1.5763 3.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1055 2.6155 3.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3633 3.1547 4.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4537 4.1715 4.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0255 5.2805 3.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2447 -0.3531 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9435 0.0377 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4980 0.4624 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8453 1.7820 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5017 2.5213 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6797 3.6322 -3.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8895 3.3762 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5358 2.8984 -3.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5303 5.1332 -3.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.4148 5.9349 -2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4033 5.6911 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8830 7.4935 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5445 8.0248 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5692 9.2831 -2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8597 8.2851 -3.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4661 6.8937 -3.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2339 8.6229 -3.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5581 7.2084 -4.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4996 8.2429 -5.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8200 6.5569 -6.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 5.3304 -5.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7050 6.9008 -7.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3985 5.2444 -8.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2677 3.0692 -8.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7057 1.0112 -5.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3422 -2.6466 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6657 0.8403 -2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9656 5.2955 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0317 3.8299 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9834 6.7068 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4898 4.4883 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7563 5.3743 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0050 3.0980 2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0512 2.7701 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9970 0.1900 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6524 0.6147 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4215 0.7545 3.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1358 2.0145 3.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0302 2.0909 2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8045 3.4571 2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4036 3.6300 4.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6827 2.3426 5.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7094 4.5716 5.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4223 6.2444 3.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9331 5.3749 3.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4513 5.1027 2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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33 49 1 0
49 50 1 0
51 50 1 6
51 52 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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98100 1 0
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107108 1 0
108109 1 0
109110 1 0
110111 1 0
111112 1 0
95 21 1 0
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44 35 1 0
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89 70 1 0
1113 1 0
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10132 1 0
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30154 1 6
31155 1 0
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47172 1 0
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111239 1 0
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112241 1 0
112242 1 0
112243 1 0
M END
3D SDF for HMDB0011852 (Ganglioside GD2 (d18:1/14:0))
Mrv1652307191923502D
137141 0 0 1 0 999 V2000
-6.0618 -18.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3993 -17.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4940 -17.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8315 -16.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9262 -15.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2637 -15.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3584 -14.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6959 -13.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7906 -13.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1281 -12.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2228 -11.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5603 -11.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6550 -10.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 -10.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0871 -9.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8442 -8.9064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5067 -9.3981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5476 -6.6116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6423 -5.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3993 -5.4643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4940 -4.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.9418 -9.7260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6042 -10.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.4559 -9.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3613 -9.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2772 -8.9925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9008 -6.2838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6579 -5.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7525 -5.1364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5611 -4.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1604 -3.7670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9690 -2.9645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9511 -4.0025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5504 -3.4355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.3590 -2.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9583 -2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5683 -2.3975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1425 -4.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5432 -5.3720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9331 -5.0405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5324 -4.4735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1245 -5.8430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9152 -6.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5145 -5.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5252 -6.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7166 -7.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6220 -8.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2844 -8.5237 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.6896 -9.2424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0415 -8.1959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.7039 -8.6877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.6093 -9.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8522 -9.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2717 -9.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1361 -7.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4737 -6.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.8932 -7.0485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.9878 -6.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.5556 -7.5403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.4610 -8.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.3127 -7.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9751 -7.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8931 -7.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4388 -6.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5238 -7.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9290 -5.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4747 -4.4969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1151 -5.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2384 -5.7921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6309 -5.2338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9671 -6.7756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6296 -7.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2101 -7.1034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1154 -7.9229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2764 -7.5951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5193 -7.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4247 -8.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8569 -7.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0998 -7.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5626 -7.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3197 -7.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9821 -7.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7392 -7.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4016 -6.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1587 -7.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8211 -6.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5782 -7.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2406 -6.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9977 -6.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6602 -6.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7496 -9.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0335 -7.2672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7569 -6.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9986 -4.8973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9350 -6.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6578 -6.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5034 -8.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6297 -7.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9197 -7.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1530 -10.2997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6390 -10.7425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8478 -9.5944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1880 -8.0955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2700 -5.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5296 -3.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7746 -3.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7417 -4.2380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3159 -6.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9037 -9.0474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8650 -8.1468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2307 -6.5568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7985 -7.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2709 -5.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1585 -7.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4777 -7.4832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
14 13 1 4 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 6 0 0 0
28 27 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 6 0 0 0
31 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 6 0 0 0
35 34 1 6 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 6 0 0 0
38 39 1 0 0 0 0
37 40 1 0 0 0 0
40 41 1 6 0 0 0
40 42 1 0 0 0 0
42 43 1 6 0 0 0
42 44 1 0 0 0 0
35 44 1 0 0 0 0
44 45 1 1 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
33 49 1 0 0 0 0
49 50 1 6 0 0 0
51 50 1 1 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 1 0 0 0
53 55 1 0 0 0 0
55 56 1 6 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 2 0 0 0 0
55 60 1 0 0 0 0
60 61 1 0 0 0 0
51 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 1 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
64 67 1 6 0 0 0
68 67 1 6 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 6 0 0 0
70 72 1 0 0 0 0
72 73 1 1 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 2 0 0 0 0
72 77 1 0 0 0 0
77 78 1 0 0 0 0
68 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 1 1 0 0 0
79 81 1 0 0 0 0
81 82 1 6 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
68 85 1 1 0 0 0
85 86 1 0 0 0 0
85 87 2 0 0 0 0
51 88 1 6 0 0 0
88 89 1 0 0 0 0
88 90 2 0 0 0 0
49 91 1 0 0 0 0
28 91 1 0 0 0 0
91 92 1 1 0 0 0
26 93 1 0 0 0 0
93 94 1 1 0 0 0
93 95 1 0 0 0 0
21 95 1 0 0 0 0
95 96 1 6 0 0 0
18 97 1 6 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
98100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
16113 1 6 0 0 0
18114 1 1 0 0 0
21115 1 6 0 0 0
23116 1 6 0 0 0
26117 1 1 0 0 0
28118 1 1 0 0 0
30119 1 1 0 0 0
33120 1 1 0 0 0
35121 1 1 0 0 0
37122 1 1 0 0 0
40123 1 1 0 0 0
42124 1 1 0 0 0
44125 1 6 0 0 0
49126 1 1 0 0 0
53127 1 6 0 0 0
55128 1 1 0 0 0
62129 1 6 0 0 0
64130 1 1 0 0 0
70131 1 1 0 0 0
72132 1 6 0 0 0
79133 1 6 0 0 0
81134 1 1 0 0 0
91135 1 6 0 0 0
93136 1 6 0 0 0
95137 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0011852
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C75H131N3O34/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-46(87)45(78-54(91)31-29-27-25-23-20-17-15-13-11-9-7-2)40-103-70-62(97)61(96)64(52(38-82)105-70)107-71-63(98)68(65(53(39-83)106-71)108-69-44(32-41(3)84)57(92)59(94)50(36-80)104-69)112-75(73(101)102)34-48(89)56(77-43(5)86)67(111-75)60(95)51(37-81)109-74(72(99)100)33-47(88)55(76-42(4)85)66(110-74)58(93)49(90)35-79/h28,30,44-53,55-71,79-83,87-90,92-98H,6-27,29,31-40H2,1-5H3,(H,76,85)(H,77,86)(H,78,91)(H,99,100)(H,101,102)/t44-,45+,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+,74-,75+/m1/s1
> <INCHI_KEY>
IJBAVPGSRQVGSP-JKTSABFLSA-N
> <FORMULA>
C75H131N3O34
> <MOLECULAR_WEIGHT>
1618.8423
> <EXACT_MASS>
1617.861398355
> <JCHEM_ACCEPTOR_COUNT>
34
> <JCHEM_ATOM_COUNT>
243
> <JCHEM_AVERAGE_POLARIZABILITY>
174.07988417376285
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <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]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tetradecanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.06
> <JCHEM_LOGP>
0.5879853373333284
> <ALOGPS_LOGS>
-3.71
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1250382092230886
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4576634472366403
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6400320114521794
> <JCHEM_POLAR_SURFACE_AREA>
594.9500000000002
> <JCHEM_REFRACTIVITY>
387.2862
> <JCHEM_ROTATABLE_BOND_COUNT>
53
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.13e-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]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tetradecanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0011852 (Ganglioside GD2 (d18:1/14:0))HMDB0011852
RDKit 3D
Ganglioside GD2 (d18:1/14:0)
243247 0 0 0 0 0 0 0 0999 V2000
8.4215 0.3957 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9139 1.7844 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0497 2.0507 -2.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5642 3.4425 -2.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1355 3.6019 -2.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5755 5.0047 -2.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3462 6.0314 -2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8778 7.4049 -2.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8052 8.2092 -3.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9439 7.8291 -4.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4986 7.6387 -4.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5709 7.3452 -5.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 6.1619 -6.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8700 5.9464 -7.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1242 4.9795 -7.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8850 3.6127 -6.9478 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0246 2.8102 -8.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 2.9780 -5.9471 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7892 1.4691 -6.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6513 0.9248 -5.4385 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6230 -0.4653 -5.4553 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4755 -0.9782 -6.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6722 -0.9888 -5.4124 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7263 -0.1777 -6.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3242 1.1381 -6.3377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7176 -0.5779 -3.9718 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4898 -1.4221 -3.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6577 -0.9140 -2.7015 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4743 -0.3513 -1.3625 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7377 0.2941 -1.2331 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6116 1.6268 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8840 2.2180 -0.5978 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5564 -0.7531 -0.4787 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1824 -0.6672 0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0682 -0.2484 1.7666 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7557 1.0968 2.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3389 1.5979 3.2041 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9220 3.0775 3.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4788 3.6237 4.4371 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8209 0.9547 4.4826 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9134 1.7548 5.1563 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2134 -0.3739 4.0905 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0127 -0.0009 3.4059 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0386 -1.0825 3.0081 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4184 -1.4572 3.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3848 -2.3076 4.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6254 -2.7235 5.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3510 -2.7234 5.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2671 -2.0897 -1.1782 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3731 -2.7976 -0.5287 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4544 -4.0465 -0.0412 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5828 -5.1691 -1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6356 -5.0473 -2.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6491 -6.4937 -0.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6890 -4.1588 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6705 -5.1986 1.8404 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7118 -4.9583 2.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3554 -5.3654 2.5025 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1281 -6.7654 2.9098 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9138 -7.1201 4.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6754 -8.4960 4.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9305 -6.1795 5.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1705 -4.8167 1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3126 -3.9448 2.7963 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9686 -2.6854 2.5806 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8848 -3.8747 2.4169 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3423 -2.5455 3.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0593 -1.4551 2.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1099 -4.8544 2.9074 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7078 -5.6168 2.0905 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1710 -6.9012 1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6043 -7.6116 0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8819 -7.4692 2.4663 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7867 -6.0431 3.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 -6.9351 2.6333 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7174 -7.2907 3.5983 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4848 -6.3106 1.4703 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1046 -7.3968 0.7496 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4055 -7.5153 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8804 -8.6935 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2558 -6.6185 0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5544 -5.4767 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1964 -4.3998 -0.1775 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3282 -4.7841 -0.8500 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3300 -3.0598 0.4266 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0011852 (Ganglioside GD2 (d18:1/14:0))HEADER PROTEIN 19-JUL-19 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUL-19 0 HETATM 1 C UNK 0 -11.315 -34.371 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.079 -33.453 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.255 -31.924 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.019 -31.006 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.196 -29.476 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.959 -28.558 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.136 -27.028 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.899 -26.110 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.076 -24.580 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.839 -23.662 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.016 -22.133 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.779 -21.215 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.956 -19.685 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.719 -18.767 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.896 -17.237 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.309 -16.625 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -6.546 -17.543 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -5.486 -15.095 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -6.899 -14.483 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -7.076 -12.954 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -8.489 -12.342 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -8.666 -10.812 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -10.079 -10.200 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -10.255 -8.670 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -9.019 -7.752 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -11.315 -11.118 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -12.728 -10.506 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -13.965 -11.424 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -13.789 -12.954 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -15.025 -13.872 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -14.848 -15.401 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -13.435 -16.013 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -16.438 -13.260 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -17.675 -14.178 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -17.498 -15.707 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -16.085 -16.319 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -15.908 -17.849 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -14.495 -18.461 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -14.318 -19.991 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -17.145 -18.767 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -16.968 -20.297 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -18.558 -18.155 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -19.795 -19.073 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -18.735 -16.625 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -20.148 -16.013 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -21.384 -16.931 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -21.208 -18.461 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -22.917 -16.786 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -16.615 -11.730 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -18.028 -11.118 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -18.205 -9.588 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -17.847 -8.090 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -18.966 -7.032 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -18.609 -5.534 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -20.442 -7.471 0.000 0.00 0.00 C+0 HETATM 56 N UNK 0 -21.561 -6.413 0.000 0.00 0.00 N+0 HETATM 57 C UNK 0 -21.203 -4.915 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -22.322 -3.857 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -19.727 -4.475 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -20.799 -8.969 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -19.681 -10.028 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -22.275 -9.409 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -23.394 -8.351 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -22.632 -10.907 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -24.108 -11.347 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -25.227 -10.288 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -21.514 -11.965 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -21.871 -13.463 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -21.694 -14.993 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -22.931 -15.911 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -23.687 -17.252 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -24.344 -15.299 0.000 0.00 0.00 C+0 HETATM 73 N UNK 0 -25.581 -16.217 0.000 0.00 0.00 N+0 HETATM 74 C UNK 0 -25.404 -17.747 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -23.991 -18.359 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -26.641 -18.665 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -24.521 -13.769 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -23.284 -12.851 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -25.934 -13.157 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -26.111 -11.627 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -27.170 -14.075 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -26.994 -15.605 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -28.584 -13.463 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -29.820 -14.381 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -20.334 -13.555 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -19.486 -12.269 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -19.644 -14.932 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -16.667 -9.680 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -15.819 -8.394 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -15.148 -9.932 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 -15.378 -10.812 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 -14.244 -9.770 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 -11.139 -12.648 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -12.375 -13.566 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 -9.726 -13.260 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 -9.549 -14.789 0.000 0.00 0.00 O+0 HETATM 97 N UNK 0 -4.249 -14.178 0.000 0.00 0.00 N+0 HETATM 98 C UNK 0 -2.836 -14.789 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 -2.659 -16.319 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 -1.600 -13.872 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -0.186 -14.483 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 1.050 -13.566 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 2.463 -14.178 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 3.700 -13.260 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 5.113 -13.872 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 6.350 -12.954 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 7.763 -13.566 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 8.999 -12.648 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 10.413 -13.260 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 11.649 -12.342 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 13.062 -12.954 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 14.299 -12.036 0.000 0.00 0.00 C+0 HETATM 113 H UNK 0 -5.133 -18.155 0.000 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.663 -13.565 0.000 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.013 -11.902 0.000 0.00 0.00 H+0 HETATM 116 H UNK 0 -11.197 -9.142 0.000 0.00 0.00 H+0 HETATM 117 H UNK 0 -12.945 -11.711 0.000 0.00 0.00 H+0 HETATM 118 H UNK 0 -12.428 -11.515 0.000 0.00 0.00 H+0 HETATM 119 H UNK 0 -15.873 -15.157 0.000 0.00 0.00 H+0 HETATM 120 H UNK 0 -17.975 -13.168 0.000 0.00 0.00 H+0 HETATM 121 H UNK 0 -16.650 -14.422 0.000 0.00 0.00 H+0 HETATM 122 H UNK 0 -15.219 -19.226 0.000 0.00 0.00 H+0 HETATM 123 H UNK 0 -17.993 -20.053 0.000 0.00 0.00 H+0 HETATM 124 H UNK 0 -20.249 -17.910 0.000 0.00 0.00 H+0 HETATM 125 H UNK 0 -19.018 -15.112 0.000 0.00 0.00 H+0 HETATM 126 H UNK 0 -17.304 -10.353 0.000 0.00 0.00 H+0 HETATM 127 H UNK 0 -19.655 -5.655 0.000 0.00 0.00 H+0 HETATM 128 H UNK 0 -21.979 -7.380 0.000 0.00 0.00 H+0 HETATM 129 H UNK 0 -21.918 -7.911 0.000 0.00 0.00 H+0 HETATM 130 H UNK 0 -22.990 -12.405 0.000 0.00 0.00 H+0 HETATM 131 H UNK 0 -24.087 -16.888 0.000 0.00 0.00 H+0 HETATM 132 H UNK 0 -25.881 -15.207 0.000 0.00 0.00 H+0 HETATM 133 H UNK 0 -24.697 -12.239 0.000 0.00 0.00 H+0 HETATM 134 H UNK 0 -25.757 -14.687 0.000 0.00 0.00 H+0 HETATM 135 H UNK 0 -13.572 -10.861 0.000 0.00 0.00 H+0 HETATM 136 H UNK 0 -11.496 -14.146 0.000 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.358 -13.969 0.000 0.00 0.00 H+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 18 113 CONECT 17 16 CONECT 18 16 19 97 114 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 95 115 CONECT 22 21 23 CONECT 23 22 24 26 116 CONECT 24 23 25 CONECT 25 24 CONECT 26 23 27 93 117 CONECT 27 26 28 CONECT 28 27 29 91 118 CONECT 29 28 30 CONECT 30 29 31 33 119 CONECT 31 30 32 CONECT 32 31 CONECT 33 30 34 49 120 CONECT 34 33 35 CONECT 35 34 36 44 121 CONECT 36 35 37 CONECT 37 36 38 40 122 CONECT 38 37 39 CONECT 39 38 CONECT 40 37 41 42 123 CONECT 41 40 CONECT 42 40 43 44 124 CONECT 43 42 CONECT 44 42 35 45 125 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 CONECT 49 33 50 91 126 CONECT 50 49 51 CONECT 51 50 52 61 88 CONECT 52 51 53 CONECT 53 52 54 55 127 CONECT 54 53 CONECT 55 53 56 60 128 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 CONECT 60 55 61 62 CONECT 61 60 51 CONECT 62 60 63 64 129 CONECT 63 62 CONECT 64 62 65 67 130 CONECT 65 64 66 CONECT 66 65 CONECT 67 64 68 CONECT 68 67 69 78 85 CONECT 69 68 70 CONECT 70 69 71 72 131 CONECT 71 70 CONECT 72 70 73 77 132 CONECT 73 72 74 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 CONECT 77 72 78 79 CONECT 78 77 68 CONECT 79 77 80 81 133 CONECT 80 79 CONECT 81 79 82 83 134 CONECT 82 81 CONECT 83 81 84 CONECT 84 83 CONECT 85 68 86 87 CONECT 86 85 CONECT 87 85 CONECT 88 51 89 90 CONECT 89 88 CONECT 90 88 CONECT 91 49 28 92 135 CONECT 92 91 CONECT 93 26 94 95 136 CONECT 94 93 CONECT 95 93 21 96 137 CONECT 96 95 CONECT 97 18 98 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 101 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 CONECT 113 16 CONECT 114 18 CONECT 115 21 CONECT 116 23 CONECT 117 26 CONECT 118 28 CONECT 119 30 CONECT 120 33 CONECT 121 35 CONECT 122 37 CONECT 123 40 CONECT 124 42 CONECT 125 44 CONECT 126 49 CONECT 127 53 CONECT 128 55 CONECT 129 62 CONECT 130 64 CONECT 131 70 CONECT 132 72 CONECT 133 79 CONECT 134 81 CONECT 135 91 CONECT 136 93 CONECT 137 95 MASTER 0 0 0 0 0 0 0 0 137 0 282 0 END 3D PDB for HMDB0011852 (Ganglioside GD2 (d18:1/14:0))COMPND HMDB0011852 HETATM 1 C1 UNL 1 8.421 0.396 -0.664 1.00 0.00 C HETATM 2 C2 UNL 1 7.914 1.784 -1.034 1.00 0.00 C HETATM 3 C3 UNL 1 8.050 2.051 -2.507 1.00 0.00 C HETATM 4 C4 UNL 1 7.564 3.443 -2.837 1.00 0.00 C HETATM 5 C5 UNL 1 6.136 3.602 -2.480 1.00 0.00 C HETATM 6 C6 UNL 1 5.576 5.005 -2.775 1.00 0.00 C HETATM 7 C7 UNL 1 6.346 6.031 -2.013 1.00 0.00 C HETATM 8 C8 UNL 1 5.878 7.405 -2.103 1.00 0.00 C HETATM 9 C9 UNL 1 5.805 8.209 -3.309 1.00 0.00 C HETATM 10 C10 UNL 1 4.944 7.829 -4.455 1.00 0.00 C HETATM 11 C11 UNL 1 3.499 7.639 -4.050 1.00 0.00 C HETATM 12 C12 UNL 1 2.571 7.345 -5.155 1.00 0.00 C HETATM 13 C13 UNL 1 2.930 6.162 -6.037 1.00 0.00 C HETATM 14 C14 UNL 1 1.870 5.946 -7.048 1.00 0.00 C HETATM 15 C15 UNL 1 1.124 4.980 -7.359 1.00 0.00 C HETATM 16 C16 UNL 1 0.885 3.613 -6.948 1.00 0.00 C HETATM 17 O1 UNL 1 1.025 2.810 -8.179 1.00 0.00 O HETATM 18 C17 UNL 1 1.784 2.978 -5.947 1.00 0.00 C HETATM 19 C18 UNL 1 1.789 1.469 -6.023 1.00 0.00 C HETATM 20 O2 UNL 1 0.651 0.925 -5.438 1.00 0.00 O HETATM 21 C19 UNL 1 0.623 -0.465 -5.455 1.00 0.00 C HETATM 22 O3 UNL 1 -0.475 -0.978 -6.051 1.00 0.00 O HETATM 23 C20 UNL 1 -1.672 -0.989 -5.412 1.00 0.00 C HETATM 24 C21 UNL 1 -2.726 -0.178 -6.207 1.00 0.00 C HETATM 25 O4 UNL 1 -2.324 1.138 -6.338 1.00 0.00 O HETATM 26 C22 UNL 1 -1.718 -0.578 -3.972 1.00 0.00 C HETATM 27 O5 UNL 1 -2.490 -1.422 -3.160 1.00 0.00 O HETATM 28 C23 UNL 1 -3.658 -0.914 -2.702 1.00 0.00 C HETATM 29 O6 UNL 1 -3.474 -0.351 -1.362 1.00 0.00 O HETATM 30 C24 UNL 1 -4.738 0.294 -1.233 1.00 0.00 C HETATM 31 C25 UNL 1 -4.612 1.627 -0.627 1.00 0.00 C HETATM 32 O7 UNL 1 -5.884 2.218 -0.598 1.00 0.00 O HETATM 33 C26 UNL 1 -5.556 -0.753 -0.479 1.00 0.00 C HETATM 34 O8 UNL 1 -5.182 -0.667 0.818 1.00 0.00 O HETATM 35 C27 UNL 1 -6.068 -0.248 1.767 1.00 0.00 C HETATM 36 O9 UNL 1 -5.756 1.097 2.083 1.00 0.00 O HETATM 37 C28 UNL 1 -6.339 1.598 3.204 1.00 0.00 C HETATM 38 C29 UNL 1 -5.922 3.077 3.287 1.00 0.00 C HETATM 39 O10 UNL 1 -6.479 3.624 4.437 1.00 0.00 O HETATM 40 C30 UNL 1 -5.821 0.955 4.483 1.00 0.00 C HETATM 41 O11 UNL 1 -4.913 1.755 5.156 1.00 0.00 O HETATM 42 C31 UNL 1 -5.213 -0.374 4.091 1.00 0.00 C HETATM 43 O12 UNL 1 -4.013 -0.001 3.406 1.00 0.00 O HETATM 44 C32 UNL 1 -6.039 -1.082 3.008 1.00 0.00 C HETATM 45 C33 UNL 1 -7.418 -1.457 3.484 1.00 0.00 C HETATM 46 C34 UNL 1 -7.385 -2.308 4.693 1.00 0.00 C HETATM 47 C35 UNL 1 -8.625 -2.723 5.418 1.00 0.00 C HETATM 48 O13 UNL 1 -6.351 -2.723 5.175 1.00 0.00 O HETATM 49 C36 UNL 1 -5.267 -2.090 -1.178 1.00 0.00 C HETATM 50 O14 UNL 1 -4.373 -2.798 -0.529 1.00 0.00 O HETATM 51 C37 UNL 1 -4.454 -4.046 -0.041 1.00 0.00 C HETATM 52 C38 UNL 1 -4.583 -5.169 -1.049 1.00 0.00 C HETATM 53 O15 UNL 1 -4.636 -5.047 -2.248 1.00 0.00 O HETATM 54 O16 UNL 1 -4.649 -6.494 -0.548 1.00 0.00 O HETATM 55 C39 UNL 1 -5.689 -4.159 0.793 1.00 0.00 C HETATM 56 C40 UNL 1 -5.671 -5.199 1.840 1.00 0.00 C HETATM 57 O17 UNL 1 -6.712 -4.958 2.747 1.00 0.00 O HETATM 58 C41 UNL 1 -4.355 -5.365 2.503 1.00 0.00 C HETATM 59 N1 UNL 1 -4.128 -6.765 2.910 1.00 0.00 N HETATM 60 C42 UNL 1 -3.914 -7.120 4.254 1.00 0.00 C HETATM 61 C43 UNL 1 -3.675 -8.496 4.726 1.00 0.00 C HETATM 62 O18 UNL 1 -3.930 -6.180 5.107 1.00 0.00 O HETATM 63 C44 UNL 1 -3.170 -4.817 1.810 1.00 0.00 C HETATM 64 C45 UNL 1 -2.313 -3.945 2.796 1.00 0.00 C HETATM 65 O19 UNL 1 -2.969 -2.685 2.581 1.00 0.00 O HETATM 66 C46 UNL 1 -0.885 -3.875 2.417 1.00 0.00 C HETATM 67 C47 UNL 1 -0.342 -2.545 3.034 1.00 0.00 C HETATM 68 O20 UNL 1 -1.059 -1.455 2.582 1.00 0.00 O HETATM 69 O21 UNL 1 -0.110 -4.854 2.907 1.00 0.00 O HETATM 70 C48 UNL 1 0.708 -5.617 2.091 1.00 0.00 C HETATM 71 C49 UNL 1 0.171 -6.901 1.752 1.00 0.00 C HETATM 72 O22 UNL 1 0.604 -7.612 0.802 1.00 0.00 O HETATM 73 O23 UNL 1 -0.882 -7.469 2.466 1.00 0.00 O HETATM 74 C50 UNL 1 1.787 -6.043 3.290 1.00 0.00 C HETATM 75 C51 UNL 1 2.739 -6.935 2.633 1.00 0.00 C HETATM 76 O24 UNL 1 3.717 -7.291 3.598 1.00 0.00 O HETATM 77 C52 UNL 1 3.485 -6.311 1.470 1.00 0.00 C HETATM 78 N2 UNL 1 4.105 -7.397 0.750 1.00 0.00 N HETATM 79 C53 UNL 1 5.405 -7.515 0.316 1.00 0.00 C HETATM 80 C54 UNL 1 5.880 -8.694 -0.437 1.00 0.00 C HETATM 81 O25 UNL 1 6.256 -6.618 0.539 1.00 0.00 O HETATM 82 C55 UNL 1 2.554 -5.477 0.662 1.00 0.00 C HETATM 83 C56 UNL 1 3.196 -4.400 -0.178 1.00 0.00 C HETATM 84 O26 UNL 1 4.328 -4.784 -0.850 1.00 0.00 O HETATM 85 C57 UNL 1 3.330 -3.060 0.427 1.00 0.00 C HETATM 86 O27 UNL 1 3.632 -2.171 -0.649 1.00 0.00 O HETATM 87 C58 UNL 1 4.398 -2.899 1.450 1.00 0.00 C HETATM 88 O28 UNL 1 4.476 -1.540 1.882 1.00 0.00 O HETATM 89 O29 UNL 1 1.536 -4.921 1.326 1.00 0.00 O HETATM 90 O30 UNL 1 -3.233 -4.287 0.595 1.00 0.00 O HETATM 91 C59 UNL 1 -4.842 -1.776 -2.632 1.00 0.00 C HETATM 92 O31 UNL 1 -5.925 -1.268 -3.352 1.00 0.00 O HETATM 93 C60 UNL 1 -0.411 -0.447 -3.260 1.00 0.00 C HETATM 94 O32 UNL 1 -0.161 0.858 -2.838 1.00 0.00 O HETATM 95 C61 UNL 1 0.774 -0.994 -4.022 1.00 0.00 C HETATM 96 O33 UNL 1 0.658 -2.379 -4.024 1.00 0.00 O HETATM 97 N3 UNL 1 1.728 3.463 -4.614 1.00 0.00 N HETATM 98 C62 UNL 1 0.877 4.421 -4.035 1.00 0.00 C HETATM 99 O34 UNL 1 -0.038 4.997 -4.679 1.00 0.00 O HETATM 100 C63 UNL 1 1.025 4.807 -2.600 1.00 0.00 C HETATM 101 C64 UNL 1 -0.176 5.544 -2.106 1.00 0.00 C HETATM 102 C65 UNL 1 0.125 5.979 -0.686 1.00 0.00 C HETATM 103 C66 UNL 1 0.507 4.892 0.237 1.00 0.00 C HETATM 104 C67 UNL 1 -0.516 3.822 0.411 1.00 0.00 C HETATM 105 C68 UNL 1 -0.036 2.745 1.379 1.00 0.00 C HETATM 106 C69 UNL 1 1.219 2.076 0.907 1.00 0.00 C HETATM 107 C70 UNL 1 1.701 1.014 1.882 1.00 0.00 C HETATM 108 C71 UNL 1 2.005 1.576 3.246 1.00 0.00 C HETATM 109 C72 UNL 1 3.105 2.615 3.081 1.00 0.00 C HETATM 110 C73 UNL 1 3.363 3.155 4.486 1.00 0.00 C HETATM 111 C74 UNL 1 4.454 4.171 4.375 1.00 0.00 C HETATM 112 C75 UNL 1 4.026 5.280 3.451 1.00 0.00 C HETATM 113 H1 UNL 1 8.245 -0.353 -1.455 1.00 0.00 H HETATM 114 H2 UNL 1 7.943 0.038 0.262 1.00 0.00 H HETATM 115 H3 UNL 1 9.498 0.462 -0.467 1.00 0.00 H HETATM 116 H4 UNL 1 6.845 1.782 -0.737 1.00 0.00 H HETATM 117 H5 UNL 1 8.502 2.521 -0.465 1.00 0.00 H HETATM 118 H6 UNL 1 9.097 1.991 -2.817 1.00 0.00 H HETATM 119 H7 UNL 1 7.486 1.266 -3.054 1.00 0.00 H HETATM 120 H8 UNL 1 8.262 4.152 -2.335 1.00 0.00 H HETATM 121 H9 UNL 1 7.680 3.632 -3.929 1.00 0.00 H HETATM 122 H10 UNL 1 5.890 3.376 -1.412 1.00 0.00 H HETATM 123 H11 UNL 1 5.536 2.898 -3.108 1.00 0.00 H HETATM 124 H12 UNL 1 5.530 5.133 -3.856 1.00 0.00 H HETATM 125 H13 UNL 1 4.529 4.958 -2.381 1.00 0.00 H HETATM 126 H14 UNL 1 7.415 5.935 -2.384 1.00 0.00 H HETATM 127 H15 UNL 1 6.403 5.691 -0.918 1.00 0.00 H HETATM 128 H16 UNL 1 4.883 7.494 -1.497 1.00 0.00 H HETATM 129 H17 UNL 1 6.545 8.025 -1.371 1.00 0.00 H HETATM 130 H18 UNL 1 5.569 9.283 -2.988 1.00 0.00 H HETATM 131 H19 UNL 1 6.860 8.285 -3.737 1.00 0.00 H HETATM 132 H20 UNL 1 5.358 7.017 -5.037 1.00 0.00 H HETATM 133 H21 UNL 1 4.971 8.740 -5.166 1.00 0.00 H HETATM 134 H22 UNL 1 3.466 6.894 -3.236 1.00 0.00 H HETATM 135 H23 UNL 1 3.234 8.623 -3.534 1.00 0.00 H HETATM 136 H24 UNL 1 1.558 7.208 -4.735 1.00 0.00 H HETATM 137 H25 UNL 1 2.500 8.243 -5.822 1.00 0.00 H HETATM 138 H26 UNL 1 3.820 6.557 -6.653 1.00 0.00 H HETATM 139 H27 UNL 1 3.257 5.330 -5.468 1.00 0.00 H HETATM 140 H28 UNL 1 1.705 6.901 -7.683 1.00 0.00 H HETATM 141 H29 UNL 1 0.398 5.244 -8.242 1.00 0.00 H HETATM 142 H30 UNL 1 -0.183 3.476 -6.697 1.00 0.00 H HETATM 143 H31 UNL 1 0.268 3.069 -8.770 1.00 0.00 H HETATM 144 H32 UNL 1 2.824 3.307 -6.329 1.00 0.00 H HETATM 145 H33 UNL 1 2.706 1.011 -5.606 1.00 0.00 H HETATM 146 H34 UNL 1 1.735 1.205 -7.107 1.00 0.00 H HETATM 147 H35 UNL 1 1.532 -0.799 -5.972 1.00 0.00 H HETATM 148 H36 UNL 1 -2.063 -2.031 -5.457 1.00 0.00 H HETATM 149 H37 UNL 1 -3.643 -0.210 -5.599 1.00 0.00 H HETATM 150 H38 UNL 1 -2.939 -0.616 -7.187 1.00 0.00 H HETATM 151 H39 UNL 1 -2.892 1.780 -5.854 1.00 0.00 H HETATM 152 H40 UNL 1 -2.193 0.453 -3.993 1.00 0.00 H HETATM 153 H41 UNL 1 -3.864 0.034 -3.240 1.00 0.00 H HETATM 154 H42 UNL 1 -5.205 0.443 -2.237 1.00 0.00 H HETATM 155 H43 UNL 1 -4.004 1.757 0.253 1.00 0.00 H HETATM 156 H44 UNL 1 -4.065 2.261 -1.419 1.00 0.00 H HETATM 157 H45 UNL 1 -6.582 1.619 -0.976 1.00 0.00 H HETATM 158 H46 UNL 1 -6.614 -0.459 -0.593 1.00 0.00 H HETATM 159 H47 UNL 1 -7.084 -0.185 1.352 1.00 0.00 H HETATM 160 H48 UNL 1 -7.439 1.637 3.222 1.00 0.00 H HETATM 161 H49 UNL 1 -6.376 3.629 2.415 1.00 0.00 H HETATM 162 H50 UNL 1 -4.840 3.216 3.184 1.00 0.00 H HETATM 163 H51 UNL 1 -7.009 2.988 4.974 1.00 0.00 H HETATM 164 H52 UNL 1 -6.685 0.783 5.145 1.00 0.00 H HETATM 165 H53 UNL 1 -4.110 2.007 4.651 1.00 0.00 H HETATM 166 H54 UNL 1 -4.975 -1.007 4.904 1.00 0.00 H HETATM 167 H55 UNL 1 -3.355 0.182 4.119 1.00 0.00 H HETATM 168 H56 UNL 1 -5.509 -2.017 2.833 1.00 0.00 H HETATM 169 H57 UNL 1 -8.110 -0.593 3.591 1.00 0.00 H HETATM 170 H58 UNL 1 -7.946 -2.090 2.698 1.00 0.00 H HETATM 171 H59 UNL 1 -8.634 -2.213 6.397 1.00 0.00 H HETATM 172 H60 UNL 1 -8.595 -3.823 5.650 1.00 0.00 H HETATM 173 H61 UNL 1 -9.553 -2.517 4.884 1.00 0.00 H HETATM 174 H62 UNL 1 -6.236 -2.593 -1.290 1.00 0.00 H HETATM 175 H63 UNL 1 -4.418 -7.284 -1.101 1.00 0.00 H HETATM 176 H64 UNL 1 -6.155 -3.188 1.070 1.00 0.00 H HETATM 177 H65 UNL 1 -6.487 -4.542 0.036 1.00 0.00 H HETATM 178 H66 UNL 1 -5.933 -6.206 1.406 1.00 0.00 H HETATM 179 H67 UNL 1 -6.424 -5.246 3.666 1.00 0.00 H HETATM 180 H68 UNL 1 -4.423 -4.805 3.491 1.00 0.00 H HETATM 181 H69 UNL 1 -4.127 -7.495 2.178 1.00 0.00 H HETATM 182 H70 UNL 1 -3.401 -8.499 5.804 1.00 0.00 H HETATM 183 H71 UNL 1 -2.842 -8.959 4.147 1.00 0.00 H HETATM 184 H72 UNL 1 -4.596 -9.088 4.568 1.00 0.00 H HETATM 185 H73 UNL 1 -2.468 -5.713 1.695 1.00 0.00 H HETATM 186 H74 UNL 1 -2.426 -4.286 3.828 1.00 0.00 H HETATM 187 H75 UNL 1 -2.859 -2.432 1.632 1.00 0.00 H HETATM 188 H76 UNL 1 -0.785 -3.762 1.299 1.00 0.00 H HETATM 189 H77 UNL 1 -0.522 -2.625 4.124 1.00 0.00 H HETATM 190 H78 UNL 1 0.729 -2.421 2.809 1.00 0.00 H HETATM 191 H79 UNL 1 -1.290 -0.797 3.305 1.00 0.00 H HETATM 192 H80 UNL 1 -0.657 -8.081 3.260 1.00 0.00 H HETATM 193 H81 UNL 1 2.217 -5.085 3.563 1.00 0.00 H HETATM 194 H82 UNL 1 1.135 -6.545 3.994 1.00 0.00 H HETATM 195 H83 UNL 1 2.264 -7.909 2.374 1.00 0.00 H HETATM 196 H84 UNL 1 4.376 -6.541 3.639 1.00 0.00 H HETATM 197 H85 UNL 1 4.328 -5.729 1.891 1.00 0.00 H HETATM 198 H86 UNL 1 3.444 -8.209 0.533 1.00 0.00 H HETATM 199 H87 UNL 1 5.729 -8.582 -1.555 1.00 0.00 H HETATM 200 H88 UNL 1 5.455 -9.644 -0.088 1.00 0.00 H HETATM 201 H89 UNL 1 7.003 -8.810 -0.362 1.00 0.00 H HETATM 202 H90 UNL 1 2.103 -6.196 -0.102 1.00 0.00 H HETATM 203 H91 UNL 1 2.423 -4.275 -1.046 1.00 0.00 H HETATM 204 H92 UNL 1 4.148 -5.458 -1.536 1.00 0.00 H HETATM 205 H93 UNL 1 2.342 -2.647 0.790 1.00 0.00 H HETATM 206 H94 UNL 1 4.617 -2.116 -0.678 1.00 0.00 H HETATM 207 H95 UNL 1 5.417 -3.173 1.146 1.00 0.00 H HETATM 208 H96 UNL 1 4.180 -3.522 2.377 1.00 0.00 H HETATM 209 H97 UNL 1 4.751 -1.589 2.841 1.00 0.00 H HETATM 210 H98 UNL 1 -4.614 -2.734 -3.108 1.00 0.00 H HETATM 211 H99 UNL 1 -6.721 -1.383 -2.785 1.00 0.00 H HETATM 212 HA0 UNL 1 -0.452 -1.056 -2.314 1.00 0.00 H HETATM 213 HA1 UNL 1 0.666 0.840 -2.299 1.00 0.00 H HETATM 214 HA2 UNL 1 1.736 -0.734 -3.563 1.00 0.00 H HETATM 215 HA3 UNL 1 1.082 -2.780 -4.826 1.00 0.00 H HETATM 216 HA4 UNL 1 2.454 3.028 -3.954 1.00 0.00 H HETATM 217 HA5 UNL 1 1.966 5.295 -2.363 1.00 0.00 H HETATM 218 HA6 UNL 1 1.032 3.830 -2.010 1.00 0.00 H HETATM 219 HA7 UNL 1 -1.088 4.943 -2.181 1.00 0.00 H HETATM 220 HA8 UNL 1 -0.326 6.455 -2.717 1.00 0.00 H HETATM 221 HA9 UNL 1 -0.735 6.596 -0.336 1.00 0.00 H HETATM 222 HB0 UNL 1 0.983 6.707 -0.767 1.00 0.00 H HETATM 223 HB1 UNL 1 1.490 4.488 -0.126 1.00 0.00 H HETATM 224 HB2 UNL 1 0.756 5.374 1.227 1.00 0.00 H HETATM 225 HB3 UNL 1 -1.393 4.313 0.922 1.00 0.00 H HETATM 226 HB4 UNL 1 -0.889 3.388 -0.519 1.00 0.00 H HETATM 227 HB5 UNL 1 -0.844 1.953 1.330 1.00 0.00 H HETATM 228 HB6 UNL 1 0.005 3.098 2.414 1.00 0.00 H HETATM 229 HB7 UNL 1 0.992 1.531 -0.030 1.00 0.00 H HETATM 230 HB8 UNL 1 2.051 2.770 0.702 1.00 0.00 H HETATM 231 HB9 UNL 1 0.997 0.190 1.931 1.00 0.00 H HETATM 232 HC0 UNL 1 2.652 0.615 1.458 1.00 0.00 H HETATM 233 HC1 UNL 1 2.421 0.754 3.852 1.00 0.00 H HETATM 234 HC2 UNL 1 1.136 2.015 3.749 1.00 0.00 H HETATM 235 HC3 UNL 1 4.030 2.091 2.725 1.00 0.00 H HETATM 236 HC4 UNL 1 2.804 3.457 2.452 1.00 0.00 H HETATM 237 HC5 UNL 1 2.404 3.630 4.844 1.00 0.00 H HETATM 238 HC6 UNL 1 3.683 2.343 5.169 1.00 0.00 H HETATM 239 HC7 UNL 1 4.709 4.572 5.386 1.00 0.00 H HETATM 240 HC8 UNL 1 5.353 3.649 3.993 1.00 0.00 H HETATM 241 HC9 UNL 1 4.422 6.244 3.845 1.00 0.00 H HETATM 242 HD0 UNL 1 2.933 5.375 3.378 1.00 0.00 H HETATM 243 HD1 UNL 1 4.451 5.103 2.440 1.00 0.00 H CONECT 1 2 113 114 115 CONECT 2 3 116 117 CONECT 3 4 118 119 CONECT 4 5 120 121 CONECT 5 6 122 123 CONECT 6 7 124 125 CONECT 7 8 126 127 CONECT 8 9 128 129 CONECT 9 10 130 131 CONECT 10 11 132 133 CONECT 11 12 134 135 CONECT 12 13 136 137 CONECT 13 14 138 139 CONECT 14 15 15 140 CONECT 15 16 141 CONECT 16 17 18 142 CONECT 17 143 CONECT 18 19 97 144 CONECT 19 20 145 146 CONECT 20 21 CONECT 21 22 95 147 CONECT 22 23 CONECT 23 24 26 148 CONECT 24 25 149 150 CONECT 25 151 CONECT 26 27 93 152 CONECT 27 28 CONECT 28 29 91 153 CONECT 29 30 CONECT 30 31 33 154 CONECT 31 32 155 156 CONECT 32 157 CONECT 33 34 49 158 CONECT 34 35 CONECT 35 36 44 159 CONECT 36 37 CONECT 37 38 40 160 CONECT 38 39 161 162 CONECT 39 163 CONECT 40 41 42 164 CONECT 41 165 CONECT 42 43 44 166 CONECT 43 167 CONECT 44 45 168 CONECT 45 46 169 170 CONECT 46 47 48 48 CONECT 47 171 172 173 CONECT 49 50 91 174 CONECT 50 51 CONECT 51 52 55 90 CONECT 52 53 53 54 CONECT 54 175 CONECT 55 56 176 177 CONECT 56 57 58 178 CONECT 57 179 CONECT 58 59 63 180 CONECT 59 60 181 CONECT 60 61 62 62 CONECT 61 182 183 184 CONECT 63 64 90 185 CONECT 64 65 66 186 CONECT 65 187 CONECT 66 67 69 188 CONECT 67 68 189 190 CONECT 68 191 CONECT 69 70 CONECT 70 71 74 89 CONECT 71 72 72 73 CONECT 73 192 CONECT 74 75 193 194 CONECT 75 76 77 195 CONECT 76 196 CONECT 77 78 82 197 CONECT 78 79 198 CONECT 79 80 81 81 CONECT 80 199 200 201 CONECT 82 83 89 202 CONECT 83 84 85 203 CONECT 84 204 CONECT 85 86 87 205 CONECT 86 206 CONECT 87 88 207 208 CONECT 88 209 CONECT 91 92 210 CONECT 92 211 CONECT 93 94 95 212 CONECT 94 213 CONECT 95 96 214 CONECT 96 215 CONECT 97 98 216 CONECT 98 99 99 100 CONECT 100 101 217 218 CONECT 101 102 219 220 CONECT 102 103 221 222 CONECT 103 104 223 224 CONECT 104 105 225 226 CONECT 105 106 227 228 CONECT 106 107 229 230 CONECT 107 108 231 232 CONECT 108 109 233 234 CONECT 109 110 235 236 CONECT 110 111 237 238 CONECT 111 112 239 240 CONECT 112 241 242 243 END SMILES for HMDB0011852 (Ganglioside GD2 (d18:1/14:0))[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O INCHI for HMDB0011852 (Ganglioside GD2 (d18:1/14:0))InChI=1S/C75H131N3O34/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-46(87)45(78-54(91)31-29-27-25-23-20-17-15-13-11-9-7-2)40-103-70-62(97)61(96)64(52(38-82)105-70)107-71-63(98)68(65(53(39-83)106-71)108-69-44(32-41(3)84)57(92)59(94)50(36-80)104-69)112-75(73(101)102)34-48(89)56(77-43(5)86)67(111-75)60(95)51(37-81)109-74(72(99)100)33-47(88)55(76-42(4)85)66(110-74)58(93)49(90)35-79/h28,30,44-53,55-71,79-83,87-90,92-98H,6-27,29,31-40H2,1-5H3,(H,76,85)(H,77,86)(H,78,91)(H,99,100)(H,101,102)/t44-,45+,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+,74-,75+/m1/s1 3D Structure for HMDB0011852 (Ganglioside GD2 (d18:1/14:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C75H131N3O34 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1618.8423 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1617.861398355 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tetradecanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tetradecanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H131N3O34/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-46(87)45(78-54(91)31-29-27-25-23-20-17-15-13-11-9-7-2)40-103-70-62(97)61(96)64(52(38-82)105-70)107-71-63(98)68(65(53(39-83)106-71)108-69-44(32-41(3)84)57(92)59(94)50(36-80)104-69)112-75(73(101)102)34-48(89)56(77-43(5)86)67(111-75)60(95)51(37-81)109-74(72(99)100)33-47(88)55(76-42(4)85)66(110-74)58(93)49(90)35-79/h28,30,44-53,55-71,79-83,87-90,92-98H,6-27,29,31-40H2,1-5H3,(H,76,85)(H,77,86)(H,78,91)(H,99,100)(H,101,102)/t44-,45+,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+,74-,75+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IJBAVPGSRQVGSP-JKTSABFLSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as gangliosides. These are lipid molecules composed of a glycosphingolipid (ceramide and saccharide) with one or more sialic acids linked on the sugar chain. They are usually oligoglycosylceramides derived from lactosylceramide and containing a sialic acid residue such as N-acetylneuraminic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Gangliosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB028521 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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.