Showing metabocard for Ganglioside GT3 (d18:0/26:0) (HMDB0012065)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:21:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:09 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0012065 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GT3 (d18:0/26:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GT3 (d18:0/26:0) 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 GT3 (d18:0/26:0) is a GT3 ganglioside, a glycosphingolipid (ceramide and oligosaccharide) or oligoglycosylceramide with one or more sialic acids (i.e. n-acetylneuraminic acid) linked on the sugar chain. It is a component the cell plasma membrane which modulates cell signal transduction events. Gangliosides have been found to be highly important in immunology. Ganglioside GD3 carries a net-negative charge at pH 7.0 and is acidic. Gangliosides can amount to 6% of the weight of lipids from brain, but they are found at low levels in all animal tissues. Gangliosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Gangliosides are very similar to globosides except that they also contain N-acetyl neuraminic acid (NANA) in varying amounts. The specific names for the gangliosides provide information about their structure. The letter G refers to ganglioside, and the subscripts M, D, T and Q indicate that the molecule contains mono-, di-, tri and quatra-sialic acid. The numbered subscripts 1, 2 and 3 refer to the carbohydrate sequence that is attached to the ceramide. In particular, 1 stands for GalGalNAcGalGlc-ceramide, 2 stands for GalNAcGalGlc-ceramide and 3 stands for GalGlc-ceramide. Deficiencies in lysosomal enzymes that degrade the carbohydrate portions of various gangliosides are responsible for a number of lysosomal storage diseases such as Tay-Sachs disease, Sandhoff disease, and GM1 gangliosidosis. The carbohydrate portion of the ganglioside GM1 is the site of attachment of cholera toxin, the protein secreted by Vibrio cholerae. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0012065 (Ganglioside GT3 (d18:0/26:0))
Mrv0541 02241203322D
130134 0 0 1 0 999 V2000
4.8171 -14.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1026 -13.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3882 -14.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1026 -12.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8171 -12.3972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5316 -12.8097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2461 -12.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2461 -11.5722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5316 -11.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8171 -11.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1026 -11.1597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1026 -10.3347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3640 -9.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -10.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9010 -9.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3882 -11.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4449 -10.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1655 -10.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7441 -10.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0959 -11.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5316 -13.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6972 -9.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6953 -10.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4088 -10.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9799 -10.5404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2663 -10.1263 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2682 -9.3012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5547 -8.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8393 -9.2980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8374 -10.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5509 -10.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5490 -11.3621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8336 -11.7730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8316 -12.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5693 -13.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2625 -11.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1501 -9.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6034 -9.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9480 -8.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9387 -8.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9836 -8.8904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4862 -5.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7847 -6.2415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2679 -6.8846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5664 -7.6536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3818 -7.7797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8985 -7.1366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6000 -6.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7139 -7.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6803 -8.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4064 -6.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0426 -4.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7642 -5.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0527 -6.7631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5276 -7.3993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8160 -8.1723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6296 -8.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1547 -7.6727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8663 -6.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.9180 -9.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.8413 -8.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8442 -8.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1311 -7.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5601 -7.5909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2731 -8.0059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2702 -8.8309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9832 -9.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6991 -8.8360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7020 -8.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 -7.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9919 -6.7710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7078 -6.3609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7109 -5.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9737 -5.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4450 -6.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -6.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5817 -8.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0123 -9.2465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6748 -9.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6874 -8.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3973 -7.7936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1163 -8.1980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8261 -7.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5452 -8.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2550 -7.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9741 -8.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6839 -7.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4029 -8.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1127 -7.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8318 -8.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5416 -7.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2606 -8.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9704 -7.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6896 -8.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3992 -7.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1184 -8.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1254 -9.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3881 -6.9685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.8282 -7.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9618 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2473 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5328 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8183 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1039 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3894 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6749 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9605 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2460 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5315 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8170 -6.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1025 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1025 -5.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.6763 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3908 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1052 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8197 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5342 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2487 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9632 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6776 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3921 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1066 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8210 -6.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5355 -6.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2500 -6.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9644 -6.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
5 4 1 1 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
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6 21 1 6 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 1 0 0 0
8 20 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 6 0 0 0
12 13 1 0 0 0 0
12 15 1 1 0 0 0
13 14 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
27 28 1 0 0 0 0
27 41 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 37 1 1 0 0 0
29 40 1 6 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 36 1 6 0 0 0
33 34 1 0 0 0 0
33 20 1 1 0 0 0
34 35 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
43 42 1 1 0 0 0
42 52 1 0 0 0 0
43 44 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
44 51 1 1 0 0 0
45 46 1 0 0 0 0
45 40 1 1 0 0 0
46 47 1 0 0 0 0
46 50 1 6 0 0 0
47 48 1 0 0 0 0
47 49 1 1 0 0 0
54 53 1 1 0 0 0
53 63 1 0 0 0 0
54 55 1 0 0 0 0
54 59 1 0 0 0 0
55 56 1 0 0 0 0
55 49 1 6 0 0 0
56 57 1 0 0 0 0
56 62 1 1 0 0 0
57 58 1 0 0 0 0
57 61 1 6 0 0 0
58 59 1 0 0 0 0
58 60 1 1 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
68 67 1 1 0 0 0
68 69 1 0 0 0 0
68 73 1 0 0 0 0
69 70 1 0 0 0 0
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71 15 1 6 0 0 0
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75 76 1 0 0 0 0
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76 77 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
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111112 1 0 0 0 0
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120119 1 0 0 0 0
121120 1 0 0 0 0
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123122 1 0 0 0 0
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125124 1 0 0 0 0
126125 1 0 0 0 0
127126 1 0 0 0 0
128127 1 0 0 0 0
129128 1 0 0 0 0
130129 1 0 0 0 0
M END
3D MOL for HMDB0012065 (Ganglioside GT3 (d18:0/26:0))HMDB0012065
RDKit 3D
Ganglioside GT3 (d18:0/26:0)
290294 0 0 0 0 0 0 0 0999 V2000
-9.3255 3.5686 -3.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0940 4.8548 -2.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1452 5.7735 -3.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9915 7.0092 -2.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2576 8.1497 -2.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8400 8.0755 -3.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4651 7.1576 -4.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9519 7.3580 -4.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5102 6.4846 -5.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7603 5.0394 -5.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2576 4.1340 -6.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5446 2.7054 -6.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0269 2.3936 -6.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1228 0.9607 -5.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5527 0.4720 -5.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4627 -0.9444 -4.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7431 -1.6117 -4.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6484 -2.8954 -3.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4242 -2.6857 -2.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3441 -1.7788 -1.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0279 -1.5513 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1890 -1.1240 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6305 -0.6509 1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9680 0.6628 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2140 1.2074 2.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7247 2.6020 2.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6155 3.2916 1.7664 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3963 2.9763 2.3895 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7936 4.2243 2.0285 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2893 4.1028 2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5963 5.1756 1.5945 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7929 4.8553 1.6403 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5990 5.8413 1.9982 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9338 5.5759 2.0950 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6772 6.8694 1.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0376 6.7145 1.8129 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3764 4.4797 1.2016 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3328 3.2602 1.7027 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9192 2.1332 1.4277 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2716 1.0044 1.7784 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0413 0.6803 3.0551 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0332 1.5391 3.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4666 2.8308 3.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3542 0.7035 3.8924 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3212 1.8665 4.6007 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4395 0.7052 2.7815 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6478 0.3940 3.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2491 -0.7920 3.2518 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2348 -1.2931 4.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6784 -2.4100 4.9812 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7137 -0.5334 5.6963 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7611 -0.2714 3.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2882 -0.2892 1.7906 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8406 0.8053 1.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9361 -1.5701 1.0001 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9892 -1.9968 0.1795 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7761 -1.9096 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8440 -2.3255 -2.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7072 -1.4918 -1.7454 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2990 -2.4696 2.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4764 -3.8716 2.0512 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8769 -4.0328 1.5992 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7154 -5.0095 1.4694 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5737 -6.2173 1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8831 -6.1190 1.5727 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4549 -5.1299 1.8467 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3528 -5.2612 1.1222 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3070 -6.5399 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1859 -7.4163 0.3858 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1958 -6.8552 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0819 -4.1991 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6046 -4.0251 -0.1715 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0012065 (Ganglioside GT3 (d18:0/26:0))
Mrv0541 02241203322D
130134 0 0 1 0 999 V2000
4.8171 -14.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1026 -13.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3882 -14.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1026 -12.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8171 -12.3972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5316 -12.8097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2461 -12.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2461 -11.5722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5316 -11.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8171 -11.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1026 -11.1597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1026 -10.3347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3640 -9.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -10.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9010 -9.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3882 -11.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4449 -10.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1655 -10.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7441 -10.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0959 -11.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5316 -13.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6972 -9.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6953 -10.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4088 -10.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9799 -10.5404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2663 -10.1263 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2682 -9.3012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5547 -8.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8393 -9.2980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8374 -10.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5509 -10.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5490 -11.3621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8336 -11.7730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8316 -12.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5693 -13.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2625 -11.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1501 -9.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6034 -9.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9480 -8.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9387 -8.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9836 -8.8904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4862 -5.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7847 -6.2415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2679 -6.8846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5664 -7.6536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3818 -7.7797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8985 -7.1366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6000 -6.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7139 -7.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6803 -8.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4064 -6.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0426 -4.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7642 -5.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0527 -6.7631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5276 -7.3993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8160 -8.1723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6296 -8.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1547 -7.6727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8663 -6.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9684 -7.8095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9180 -9.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2908 -8.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9507 -5.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8413 -8.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8442 -8.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1311 -7.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5601 -7.5909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2731 -8.0059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2702 -8.8309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9832 -9.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6991 -8.8360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7020 -8.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 -7.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9919 -6.7710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7078 -6.3609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7109 -5.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9737 -5.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4450 -6.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -6.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5817 -8.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8376 -7.8461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0123 -9.2465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6748 -9.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6874 -8.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3973 -7.7936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1163 -8.1980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8261 -7.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5452 -8.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2550 -7.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9741 -8.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6839 -7.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4029 -8.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1127 -7.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8318 -8.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5416 -7.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2606 -8.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9704 -7.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6896 -8.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3992 -7.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1184 -8.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1254 -9.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3881 -6.9685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.8282 -7.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9618 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2473 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5328 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8183 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1039 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3894 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6749 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9605 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2460 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5315 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8170 -6.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1025 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1025 -5.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.6763 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3908 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1052 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8197 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5342 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2487 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9632 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6776 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3921 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1066 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8210 -6.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5355 -6.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2500 -6.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9644 -6.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
5 4 1 1 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 6 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 1 0 0 0
8 20 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 6 0 0 0
12 13 1 0 0 0 0
12 15 1 1 0 0 0
13 14 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
27 28 1 0 0 0 0
27 41 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 37 1 1 0 0 0
29 40 1 6 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 36 1 6 0 0 0
33 34 1 0 0 0 0
33 20 1 1 0 0 0
34 35 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
43 42 1 1 0 0 0
42 52 1 0 0 0 0
43 44 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
44 51 1 1 0 0 0
45 46 1 0 0 0 0
45 40 1 1 0 0 0
46 47 1 0 0 0 0
46 50 1 6 0 0 0
47 48 1 0 0 0 0
47 49 1 1 0 0 0
54 53 1 1 0 0 0
53 63 1 0 0 0 0
54 55 1 0 0 0 0
54 59 1 0 0 0 0
55 56 1 0 0 0 0
55 49 1 6 0 0 0
56 57 1 0 0 0 0
56 62 1 1 0 0 0
57 58 1 0 0 0 0
57 61 1 6 0 0 0
58 59 1 0 0 0 0
58 60 1 1 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
68 67 1 1 0 0 0
68 69 1 0 0 0 0
68 73 1 0 0 0 0
69 70 1 0 0 0 0
69 83 1 6 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 80 1 1 0 0 0
71 15 1 6 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 79 1 6 0 0 0
75 76 1 0 0 0 0
75 78 1 1 0 0 0
76 77 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
84 60 1 0 0 0 0
85 84 1 0 0 0 0
86 85 1 0 0 0 0
87 86 1 0 0 0 0
88 87 1 0 0 0 0
89 88 1 0 0 0 0
90 89 1 0 0 0 0
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92 91 1 0 0 0 0
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94 93 1 0 0 0 0
95 94 1 0 0 0 0
96 95 1 0 0 0 0
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98 97 1 0 0 0 0
99 98 1 0 0 0 0
100 99 1 0 0 0 0
86101 1 1 0 0 0
85102 1 6 0 0 0
103100 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
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115102 1 0 0 0 0
115116 2 0 0 0 0
117104 1 0 0 0 0
118117 1 0 0 0 0
119118 1 0 0 0 0
120119 1 0 0 0 0
121120 1 0 0 0 0
122121 1 0 0 0 0
123122 1 0 0 0 0
124123 1 0 0 0 0
125124 1 0 0 0 0
126125 1 0 0 0 0
127126 1 0 0 0 0
128127 1 0 0 0 0
129128 1 0 0 0 0
130129 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0012065
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=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](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C89H160N4O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(107)93-56(57(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-121-82-75(113)74(112)77(65(51-98)123-82)124-83-76(114)81(71(109)62(48-95)122-83)130-89(86(119)120)46-60(105)69(92-55(5)101)80(129-89)73(111)64(50-97)126-88(85(117)118)45-59(104)68(91-54(4)100)79(128-88)72(110)63(49-96)125-87(84(115)116)44-58(103)67(90-53(3)99)78(127-87)70(108)61(106)47-94/h56-65,67-83,94-98,102-106,108-114H,6-52H2,1-5H3,(H,90,99)(H,91,100)(H,92,101)(H,93,107)(H,115,116)(H,117,118)(H,119,120)/t56-,57+,58-,59-,60-,61+,62+,63+,64+,65+,67+,68+,69+,70+,71-,72+,73+,74+,75+,76+,77+,78?,79?,80?,81-,82+,83-,87+,88+,89-/m0/s1
> <INCHI_KEY>
KCCVDWWYQWAAED-WOHKMTBCSA-N
> <FORMULA>
C89H160N4O37
> <MOLECULAR_WEIGHT>
1878.2273
> <EXACT_MASS>
1877.076142154
> <JCHEM_ACCEPTOR_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
209.10602962565162
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexacosanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
2.20
> <JCHEM_LOGP>
4.768682858999998
> <ALOGPS_LOGS>
-4.54
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.7750602763602767
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.255693737430832
> <JCHEM_PKA_STRONGEST_BASIC>
-3.947612050804726
> <JCHEM_POLAR_SURFACE_AREA>
664.5100000000003
> <JCHEM_REFRACTIVITY>
456.4636
> <JCHEM_ROTATABLE_BOND_COUNT>
68
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.39e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexacosanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0012065 (Ganglioside GT3 (d18:0/26:0))HMDB0012065
RDKit 3D
Ganglioside GT3 (d18:0/26:0)
290294 0 0 0 0 0 0 0 0999 V2000
-9.3255 3.5686 -3.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0940 4.8548 -2.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1452 5.7735 -3.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9915 7.0092 -2.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2576 8.1497 -2.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8400 8.0755 -3.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4651 7.1576 -4.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9519 7.3580 -4.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5102 6.4846 -5.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7603 5.0394 -5.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2576 4.1340 -6.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5446 2.7054 -6.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0269 2.3936 -6.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1228 0.9607 -5.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5527 0.4720 -5.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4627 -0.9444 -4.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7431 -1.6117 -4.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6484 -2.8954 -3.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4242 -2.6857 -2.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3441 -1.7788 -1.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0279 -1.5513 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1890 -1.1240 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6305 -0.6509 1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9680 0.6628 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2140 1.2074 2.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7247 2.6020 2.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6155 3.2916 1.7664 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3963 2.9763 2.3895 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7936 4.2243 2.0285 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2893 4.1028 2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5963 5.1756 1.5945 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7929 4.8553 1.6403 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5990 5.8413 1.9982 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9338 5.5759 2.0950 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6772 6.8694 1.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0376 6.7145 1.8129 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3764 4.4797 1.2016 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3328 3.2602 1.7027 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9192 2.1332 1.4277 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2716 1.0044 1.7784 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0413 0.6803 3.0551 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0332 1.5391 3.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4666 2.8308 3.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3542 0.7035 3.8924 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3212 1.8665 4.6007 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4395 0.7052 2.7815 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6478 0.3940 3.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2491 -0.7920 3.2518 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2348 -1.2931 4.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6784 -2.4100 4.9812 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7137 -0.5334 5.6963 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7611 -0.2714 3.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2882 -0.2892 1.7906 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8406 0.8053 1.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9361 -1.5701 1.0001 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9892 -1.9968 0.1795 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7761 -1.9096 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8440 -2.3255 -2.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
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118264 1 0
118265 1 0
119266 1 0
119267 1 0
120268 1 0
120269 1 0
121270 1 0
121271 1 0
122272 1 0
122273 1 0
123274 1 0
123275 1 0
124276 1 0
124277 1 0
125278 1 0
125279 1 0
126280 1 0
126281 1 0
127282 1 0
127283 1 0
128284 1 0
128285 1 0
129286 1 0
129287 1 0
130288 1 0
130289 1 0
130290 1 0
M END
PDB for HMDB0012065 (Ganglioside GT3 (d18:0/26:0))HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 8.992 -26.221 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 7.658 -25.451 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 6.325 -26.221 0.000 0.00 0.00 O+0 HETATM 4 N UNK 0 7.658 -23.911 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 8.992 -23.141 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.326 -23.911 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 11.659 -23.141 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 11.659 -21.601 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 10.326 -20.831 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 8.992 -21.601 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.658 -20.831 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.658 -19.291 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.279 -18.495 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 4.901 -19.291 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 9.149 -18.087 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 6.325 -21.601 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 12.030 -20.247 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 13.376 -19.581 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 10.722 -19.224 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 13.246 -21.177 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 10.326 -25.451 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 19.968 -17.368 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 19.965 -18.908 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 21.296 -19.682 0.000 0.00 0.00 O+0 HETATM 25 N UNK 0 18.629 -19.675 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 17.297 -18.902 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 17.301 -17.362 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 15.969 -16.589 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 14.633 -17.356 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 14.630 -18.896 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 15.962 -19.669 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 15.958 -21.209 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 14.623 -21.976 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 14.619 -23.568 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 15.996 -24.367 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 17.290 -21.982 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 13.347 -16.837 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 12.326 -17.706 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 12.970 -15.097 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 14.819 -15.590 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 18.636 -16.595 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 15.841 -10.215 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 16.398 -11.651 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 15.433 -12.851 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 15.991 -14.287 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 17.513 -14.522 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 18.477 -13.322 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 17.920 -11.886 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 19.999 -13.557 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 18.070 -15.958 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 13.825 -12.567 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 16.880 -9.052 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 21.960 -11.182 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 22.498 -12.624 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 21.518 -13.812 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 22.057 -15.255 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 23.575 -15.510 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 24.555 -14.322 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 24.017 -12.880 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 26.074 -14.578 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 24.114 -16.953 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 21.076 -16.443 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 20.441 -10.927 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 3.437 -16.475 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 3.443 -14.935 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 2.111 -14.160 0.000 0.00 0.00 O+0 HETATM 67 N UNK 0 4.779 -14.170 0.000 0.00 0.00 N+0 HETATM 68 C UNK 0 6.110 -14.944 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 6.104 -16.484 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 7.435 -17.259 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 8.772 -16.494 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 8.777 -14.954 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 7.446 -14.179 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 7.452 -12.639 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 8.788 -11.874 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 8.794 -10.282 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 7.418 -9.481 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 10.164 -12.675 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 6.121 -11.864 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 10.419 -16.234 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 10.897 -14.646 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 11.223 -17.260 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 4.993 -17.424 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 27.416 -15.333 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 28.742 -14.548 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 30.084 -15.303 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 31.409 -14.518 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 32.751 -15.273 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 34.076 -14.488 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 35.418 -15.243 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 36.743 -14.458 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 38.085 -15.213 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 39.410 -14.429 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 40.753 -15.184 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 42.078 -14.399 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 43.420 -15.154 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 44.745 -14.369 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 46.087 -15.124 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 47.412 -14.339 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 48.754 -15.094 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 30.101 -16.843 0.000 0.00 0.00 O+0 HETATM 102 N UNK 0 28.724 -13.008 0.000 0.00 0.00 N+0 HETATM 103 C UNK 0 50.079 -14.309 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 44.729 -13.008 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 43.395 -12.238 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 42.061 -13.008 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 40.727 -12.238 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 39.394 -13.008 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 38.060 -12.238 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 36.726 -13.008 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 35.393 -12.238 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 34.059 -13.008 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 32.725 -12.238 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 31.392 -13.008 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 30.058 -12.238 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 30.058 -10.698 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 46.062 -12.238 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 47.396 -13.008 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 48.730 -12.238 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 50.063 -13.008 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 51.397 -12.238 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 52.731 -13.008 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 54.065 -12.238 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 55.398 -13.008 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 56.732 -12.238 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 58.066 -13.008 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 59.399 -12.238 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 60.733 -13.008 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 62.067 -12.238 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 63.400 -13.008 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 10 CONECT 6 5 7 21 CONECT 7 6 8 CONECT 8 7 9 17 20 CONECT 9 8 10 CONECT 10 5 9 11 CONECT 11 10 12 16 CONECT 12 11 13 15 CONECT 13 12 14 CONECT 14 13 CONECT 15 12 71 CONECT 16 11 CONECT 17 8 18 19 CONECT 18 17 CONECT 19 17 CONECT 20 8 33 CONECT 21 6 CONECT 22 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 31 CONECT 27 26 28 41 CONECT 28 27 29 CONECT 29 28 30 37 40 CONECT 30 29 31 CONECT 31 26 30 32 CONECT 32 31 33 36 CONECT 33 32 34 20 CONECT 34 33 35 CONECT 35 34 CONECT 36 32 CONECT 37 29 38 39 CONECT 38 37 CONECT 39 37 CONECT 40 29 45 CONECT 41 27 CONECT 42 43 52 CONECT 43 42 44 48 CONECT 44 43 45 51 CONECT 45 44 46 40 CONECT 46 45 47 50 CONECT 47 46 48 49 CONECT 48 43 47 CONECT 49 47 55 CONECT 50 46 CONECT 51 44 CONECT 52 42 CONECT 53 54 63 CONECT 54 53 55 59 CONECT 55 54 56 49 CONECT 56 55 57 62 CONECT 57 56 58 61 CONECT 58 57 59 60 CONECT 59 54 58 CONECT 60 58 84 CONECT 61 57 CONECT 62 56 CONECT 63 53 CONECT 64 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 CONECT 68 67 69 73 CONECT 69 68 70 83 CONECT 70 69 71 CONECT 71 70 72 80 15 CONECT 72 71 73 CONECT 73 68 72 74 CONECT 74 73 75 79 CONECT 75 74 76 78 CONECT 76 75 77 CONECT 77 76 CONECT 78 75 CONECT 79 74 CONECT 80 71 81 82 CONECT 81 80 CONECT 82 80 CONECT 83 69 CONECT 84 60 85 CONECT 85 84 86 102 CONECT 86 85 87 101 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 103 CONECT 101 86 CONECT 102 85 115 CONECT 103 100 CONECT 104 105 117 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 114 113 115 CONECT 115 114 102 116 CONECT 116 115 CONECT 117 104 118 CONECT 118 117 119 CONECT 119 118 120 CONECT 120 119 121 CONECT 121 120 122 CONECT 122 121 123 CONECT 123 122 124 CONECT 124 123 125 CONECT 125 124 126 CONECT 126 125 127 CONECT 127 126 128 CONECT 128 127 129 CONECT 129 128 130 CONECT 130 129 MASTER 0 0 0 0 0 0 0 0 130 0 268 0 END 3D PDB for HMDB0012065 (Ganglioside GT3 (d18:0/26:0))COMPND HMDB0012065 HETATM 1 C1 UNL 1 -9.325 3.569 -3.057 1.00 0.00 C HETATM 2 C2 UNL 1 -9.094 4.855 -2.330 1.00 0.00 C HETATM 3 C3 UNL 1 -8.145 5.773 -3.167 1.00 0.00 C HETATM 4 C4 UNL 1 -7.991 7.009 -2.376 1.00 0.00 C HETATM 5 C5 UNL 1 -7.258 8.150 -2.893 1.00 0.00 C HETATM 6 C6 UNL 1 -5.840 8.075 -3.246 1.00 0.00 C HETATM 7 C7 UNL 1 -5.465 7.158 -4.363 1.00 0.00 C HETATM 8 C8 UNL 1 -3.952 7.358 -4.582 1.00 0.00 C HETATM 9 C9 UNL 1 -3.510 6.485 -5.704 1.00 0.00 C HETATM 10 C10 UNL 1 -3.760 5.039 -5.463 1.00 0.00 C HETATM 11 C11 UNL 1 -3.258 4.134 -6.579 1.00 0.00 C HETATM 12 C12 UNL 1 -3.545 2.705 -6.206 1.00 0.00 C HETATM 13 C13 UNL 1 -5.027 2.394 -6.069 1.00 0.00 C HETATM 14 C14 UNL 1 -5.123 0.961 -5.617 1.00 0.00 C HETATM 15 C15 UNL 1 -6.553 0.472 -5.445 1.00 0.00 C HETATM 16 C16 UNL 1 -6.463 -0.944 -4.854 1.00 0.00 C HETATM 17 C17 UNL 1 -7.743 -1.612 -4.590 1.00 0.00 C HETATM 18 C18 UNL 1 -7.648 -2.895 -3.782 1.00 0.00 C HETATM 19 C19 UNL 1 -7.424 -2.686 -2.304 1.00 0.00 C HETATM 20 C20 UNL 1 -6.344 -1.779 -1.934 1.00 0.00 C HETATM 21 C21 UNL 1 -6.028 -1.551 -0.489 1.00 0.00 C HETATM 22 C22 UNL 1 -7.189 -1.124 0.345 1.00 0.00 C HETATM 23 C23 UNL 1 -6.630 -0.651 1.737 1.00 0.00 C HETATM 24 C24 UNL 1 -5.968 0.663 1.494 1.00 0.00 C HETATM 25 C25 UNL 1 -5.214 1.207 2.668 1.00 0.00 C HETATM 26 C26 UNL 1 -4.725 2.602 2.241 1.00 0.00 C HETATM 27 O1 UNL 1 -5.616 3.292 1.766 1.00 0.00 O HETATM 28 N1 UNL 1 -3.396 2.976 2.390 1.00 0.00 N HETATM 29 C27 UNL 1 -2.794 4.224 2.029 1.00 0.00 C HETATM 30 C28 UNL 1 -1.289 4.103 2.056 1.00 0.00 C HETATM 31 O2 UNL 1 -0.596 5.176 1.595 1.00 0.00 O HETATM 32 C29 UNL 1 0.793 4.855 1.640 1.00 0.00 C HETATM 33 O3 UNL 1 1.599 5.841 1.998 1.00 0.00 O HETATM 34 C30 UNL 1 2.934 5.576 2.095 1.00 0.00 C HETATM 35 C31 UNL 1 3.677 6.869 1.774 1.00 0.00 C HETATM 36 O4 UNL 1 5.038 6.714 1.813 1.00 0.00 O HETATM 37 C32 UNL 1 3.376 4.480 1.202 1.00 0.00 C HETATM 38 O5 UNL 1 3.333 3.260 1.703 1.00 0.00 O HETATM 39 C33 UNL 1 3.919 2.133 1.428 1.00 0.00 C HETATM 40 O6 UNL 1 3.272 1.004 1.778 1.00 0.00 O HETATM 41 C34 UNL 1 3.041 0.680 3.055 1.00 0.00 C HETATM 42 C35 UNL 1 2.033 1.539 3.778 1.00 0.00 C HETATM 43 O7 UNL 1 2.467 2.831 3.978 1.00 0.00 O HETATM 44 C36 UNL 1 4.354 0.704 3.892 1.00 0.00 C HETATM 45 O8 UNL 1 4.321 1.866 4.601 1.00 0.00 O HETATM 46 C37 UNL 1 5.440 0.705 2.781 1.00 0.00 C HETATM 47 O9 UNL 1 6.648 0.394 3.063 1.00 0.00 O HETATM 48 C38 UNL 1 7.249 -0.792 3.252 1.00 0.00 C HETATM 49 C39 UNL 1 7.235 -1.293 4.641 1.00 0.00 C HETATM 50 O10 UNL 1 7.678 -2.410 4.981 1.00 0.00 O HETATM 51 O11 UNL 1 6.714 -0.533 5.696 1.00 0.00 O HETATM 52 C40 UNL 1 8.761 -0.271 3.163 1.00 0.00 C HETATM 53 C41 UNL 1 9.288 -0.289 1.791 1.00 0.00 C HETATM 54 O12 UNL 1 8.841 0.805 1.049 1.00 0.00 O HETATM 55 C42 UNL 1 8.936 -1.570 1.000 1.00 0.00 C HETATM 56 N2 UNL 1 9.989 -1.997 0.180 1.00 0.00 N HETATM 57 C43 UNL 1 9.776 -1.910 -1.250 1.00 0.00 C HETATM 58 C44 UNL 1 10.844 -2.326 -2.159 1.00 0.00 C HETATM 59 O13 UNL 1 8.707 -1.492 -1.745 1.00 0.00 O HETATM 60 C45 UNL 1 8.299 -2.470 2.015 1.00 0.00 C HETATM 61 C46 UNL 1 8.476 -3.872 2.051 1.00 0.00 C HETATM 62 O14 UNL 1 9.877 -4.033 1.599 1.00 0.00 O HETATM 63 C47 UNL 1 7.715 -5.009 1.469 1.00 0.00 C HETATM 64 C48 UNL 1 8.574 -6.217 1.985 1.00 0.00 C HETATM 65 O15 UNL 1 9.883 -6.119 1.573 1.00 0.00 O HETATM 66 O16 UNL 1 6.455 -5.130 1.847 1.00 0.00 O HETATM 67 C49 UNL 1 5.353 -5.261 1.122 1.00 0.00 C HETATM 68 C50 UNL 1 5.307 -6.540 0.376 1.00 0.00 C HETATM 69 O17 UNL 1 6.186 -7.416 0.386 1.00 0.00 O HETATM 70 O18 UNL 1 4.196 -6.855 -0.441 1.00 0.00 O HETATM 71 C51 UNL 1 5.082 -4.199 0.066 1.00 0.00 C HETATM 72 C52 UNL 1 3.605 -4.025 -0.171 1.00 0.00 C HETATM 73 O19 UNL 1 3.415 -3.113 -1.223 1.00 0.00 O HETATM 74 C53 UNL 1 3.073 -3.416 1.135 1.00 0.00 C HETATM 75 N3 UNL 1 1.644 -3.350 0.936 1.00 0.00 N HETATM 76 C54 UNL 1 0.992 -2.158 0.565 1.00 0.00 C HETATM 77 C55 UNL 1 -0.496 -2.077 0.353 1.00 0.00 C HETATM 78 O20 UNL 1 1.608 -1.085 0.384 1.00 0.00 O HETATM 79 C56 UNL 1 3.433 -4.381 2.215 1.00 0.00 C HETATM 80 C57 UNL 1 3.736 -3.744 3.520 1.00 0.00 C HETATM 81 O21 UNL 1 5.099 -3.497 3.669 1.00 0.00 O HETATM 82 C58 UNL 1 2.992 -4.017 4.768 1.00 0.00 C HETATM 83 C59 UNL 1 3.250 -2.624 5.529 1.00 0.00 C HETATM 84 O22 UNL 1 2.860 -2.641 6.794 1.00 0.00 O HETATM 85 O23 UNL 1 1.700 -4.271 4.578 1.00 0.00 O HETATM 86 C60 UNL 1 0.819 -4.925 5.332 1.00 0.00 C HETATM 87 C61 UNL 1 -0.439 -4.984 4.430 1.00 0.00 C HETATM 88 O24 UNL 1 -0.386 -4.299 3.385 1.00 0.00 O HETATM 89 O25 UNL 1 -1.538 -5.721 4.719 1.00 0.00 O HETATM 90 C62 UNL 1 0.468 -4.068 6.540 1.00 0.00 C HETATM 91 C63 UNL 1 -0.846 -4.549 7.109 1.00 0.00 C HETATM 92 O26 UNL 1 -1.106 -3.720 8.228 1.00 0.00 O HETATM 93 C64 UNL 1 -0.605 -5.975 7.559 1.00 0.00 C HETATM 94 N4 UNL 1 -1.897 -6.625 7.721 1.00 0.00 N HETATM 95 C65 UNL 1 -2.433 -6.809 9.020 1.00 0.00 C HETATM 96 C66 UNL 1 -3.751 -7.461 9.229 1.00 0.00 C HETATM 97 O27 UNL 1 -1.767 -6.403 10.004 1.00 0.00 O HETATM 98 C67 UNL 1 0.423 -6.728 6.810 1.00 0.00 C HETATM 99 C68 UNL 1 -0.168 -8.143 6.626 1.00 0.00 C HETATM 100 O28 UNL 1 -0.677 -8.550 7.893 1.00 0.00 O HETATM 101 C69 UNL 1 0.825 -9.166 6.223 1.00 0.00 C HETATM 102 O29 UNL 1 1.920 -9.307 7.037 1.00 0.00 O HETATM 103 C70 UNL 1 1.142 -9.022 4.756 1.00 0.00 C HETATM 104 O30 UNL 1 1.807 -10.156 4.272 1.00 0.00 O HETATM 105 O31 UNL 1 0.982 -6.223 5.688 1.00 0.00 O HETATM 106 O32 UNL 1 4.245 -5.410 1.964 1.00 0.00 O HETATM 107 O33 UNL 1 7.136 -1.792 2.322 1.00 0.00 O HETATM 108 C71 UNL 1 5.288 2.066 2.202 1.00 0.00 C HETATM 109 O34 UNL 1 6.283 2.367 1.321 1.00 0.00 O HETATM 110 C72 UNL 1 2.523 4.569 -0.134 1.00 0.00 C HETATM 111 O35 UNL 1 2.671 5.803 -0.724 1.00 0.00 O HETATM 112 C73 UNL 1 1.104 4.324 0.195 1.00 0.00 C HETATM 113 O36 UNL 1 0.741 3.003 0.163 1.00 0.00 O HETATM 114 C74 UNL 1 -3.380 5.086 1.021 1.00 0.00 C HETATM 115 O37 UNL 1 -4.676 5.491 1.509 1.00 0.00 O HETATM 116 C75 UNL 1 -3.403 4.919 -0.415 1.00 0.00 C HETATM 117 C76 UNL 1 -4.006 3.774 -1.102 1.00 0.00 C HETATM 118 C77 UNL 1 -3.383 2.430 -1.042 1.00 0.00 C HETATM 119 C78 UNL 1 -2.030 2.424 -1.746 1.00 0.00 C HETATM 120 C79 UNL 1 -1.453 1.042 -1.635 1.00 0.00 C HETATM 121 C80 UNL 1 -0.145 0.830 -2.306 1.00 0.00 C HETATM 122 C81 UNL 1 -0.191 1.087 -3.821 1.00 0.00 C HETATM 123 C82 UNL 1 1.202 0.832 -4.369 1.00 0.00 C HETATM 124 C83 UNL 1 1.273 1.016 -5.850 1.00 0.00 C HETATM 125 C84 UNL 1 0.937 2.449 -6.282 1.00 0.00 C HETATM 126 C85 UNL 1 1.040 2.512 -7.786 1.00 0.00 C HETATM 127 C86 UNL 1 0.754 3.883 -8.310 1.00 0.00 C HETATM 128 C87 UNL 1 1.729 4.885 -7.751 1.00 0.00 C HETATM 129 C88 UNL 1 1.491 6.261 -8.278 1.00 0.00 C HETATM 130 C89 UNL 1 0.179 6.862 -7.967 1.00 0.00 C HETATM 131 H1 UNL 1 -8.450 2.905 -3.005 1.00 0.00 H HETATM 132 H2 UNL 1 -9.647 3.742 -4.110 1.00 0.00 H HETATM 133 H3 UNL 1 -10.193 3.072 -2.535 1.00 0.00 H HETATM 134 H4 UNL 1 -8.623 4.649 -1.354 1.00 0.00 H HETATM 135 H5 UNL 1 -10.068 5.375 -2.200 1.00 0.00 H HETATM 136 H6 UNL 1 -7.195 5.189 -3.277 1.00 0.00 H HETATM 137 H7 UNL 1 -8.586 5.930 -4.156 1.00 0.00 H HETATM 138 H8 UNL 1 -7.572 6.679 -1.362 1.00 0.00 H HETATM 139 H9 UNL 1 -9.057 7.379 -2.135 1.00 0.00 H HETATM 140 H10 UNL 1 -7.376 9.055 -2.186 1.00 0.00 H HETATM 141 H11 UNL 1 -7.832 8.585 -3.811 1.00 0.00 H HETATM 142 H12 UNL 1 -5.461 9.106 -3.565 1.00 0.00 H HETATM 143 H13 UNL 1 -5.212 7.833 -2.319 1.00 0.00 H HETATM 144 H14 UNL 1 -5.945 7.392 -5.312 1.00 0.00 H HETATM 145 H15 UNL 1 -5.532 6.100 -4.094 1.00 0.00 H HETATM 146 H16 UNL 1 -3.696 8.418 -4.684 1.00 0.00 H HETATM 147 H17 UNL 1 -3.486 6.985 -3.625 1.00 0.00 H HETATM 148 H18 UNL 1 -2.385 6.605 -5.768 1.00 0.00 H HETATM 149 H19 UNL 1 -3.972 6.770 -6.676 1.00 0.00 H HETATM 150 H20 UNL 1 -4.886 4.882 -5.469 1.00 0.00 H HETATM 151 H21 UNL 1 -3.344 4.652 -4.518 1.00 0.00 H HETATM 152 H22 UNL 1 -3.834 4.355 -7.496 1.00 0.00 H HETATM 153 H23 UNL 1 -2.178 4.296 -6.692 1.00 0.00 H HETATM 154 H24 UNL 1 -3.094 2.481 -5.201 1.00 0.00 H HETATM 155 H25 UNL 1 -3.083 1.992 -6.935 1.00 0.00 H HETATM 156 H26 UNL 1 -5.544 2.492 -7.044 1.00 0.00 H HETATM 157 H27 UNL 1 -5.475 3.004 -5.284 1.00 0.00 H HETATM 158 H28 UNL 1 -4.629 0.266 -6.356 1.00 0.00 H HETATM 159 H29 UNL 1 -4.614 0.792 -4.656 1.00 0.00 H HETATM 160 H30 UNL 1 -7.117 1.090 -4.759 1.00 0.00 H HETATM 161 H31 UNL 1 -7.018 0.410 -6.433 1.00 0.00 H HETATM 162 H32 UNL 1 -5.610 -1.054 -4.226 1.00 0.00 H HETATM 163 H33 UNL 1 -6.067 -1.516 -5.827 1.00 0.00 H HETATM 164 H34 UNL 1 -8.345 -1.776 -5.513 1.00 0.00 H HETATM 165 H35 UNL 1 -8.376 -0.927 -3.956 1.00 0.00 H HETATM 166 H36 UNL 1 -8.587 -3.466 -3.955 1.00 0.00 H HETATM 167 H37 UNL 1 -6.832 -3.513 -4.226 1.00 0.00 H HETATM 168 H38 UNL 1 -8.433 -2.393 -1.895 1.00 0.00 H HETATM 169 H39 UNL 1 -7.220 -3.710 -1.860 1.00 0.00 H HETATM 170 H40 UNL 1 -5.387 -2.165 -2.384 1.00 0.00 H HETATM 171 H41 UNL 1 -6.532 -0.765 -2.405 1.00 0.00 H HETATM 172 H42 UNL 1 -5.151 -0.879 -0.462 1.00 0.00 H HETATM 173 H43 UNL 1 -5.616 -2.531 -0.068 1.00 0.00 H HETATM 174 H44 UNL 1 -7.655 -0.231 -0.079 1.00 0.00 H HETATM 175 H45 UNL 1 -7.850 -1.959 0.571 1.00 0.00 H HETATM 176 H46 UNL 1 -5.891 -1.426 2.005 1.00 0.00 H HETATM 177 H47 UNL 1 -7.450 -0.634 2.469 1.00 0.00 H HETATM 178 H48 UNL 1 -6.803 1.385 1.223 1.00 0.00 H HETATM 179 H49 UNL 1 -5.345 0.610 0.585 1.00 0.00 H HETATM 180 H50 UNL 1 -4.390 0.590 2.964 1.00 0.00 H HETATM 181 H51 UNL 1 -5.919 1.397 3.485 1.00 0.00 H HETATM 182 H52 UNL 1 -2.760 2.227 2.828 1.00 0.00 H HETATM 183 H53 UNL 1 -3.031 4.859 3.020 1.00 0.00 H HETATM 184 H54 UNL 1 -0.943 3.178 1.589 1.00 0.00 H HETATM 185 H55 UNL 1 -0.999 3.981 3.149 1.00 0.00 H HETATM 186 H56 UNL 1 0.864 3.953 2.260 1.00 0.00 H HETATM 187 H57 UNL 1 3.122 5.320 3.186 1.00 0.00 H HETATM 188 H58 UNL 1 3.392 7.635 2.561 1.00 0.00 H HETATM 189 H59 UNL 1 3.305 7.300 0.834 1.00 0.00 H HETATM 190 H60 UNL 1 5.334 6.067 2.498 1.00 0.00 H HETATM 191 H61 UNL 1 4.354 4.670 0.715 1.00 0.00 H HETATM 192 H62 UNL 1 4.354 2.052 0.380 1.00 0.00 H HETATM 193 H63 UNL 1 2.664 -0.393 3.068 1.00 0.00 H HETATM 194 H64 UNL 1 1.722 1.044 4.732 1.00 0.00 H HETATM 195 H65 UNL 1 1.140 1.618 3.090 1.00 0.00 H HETATM 196 H66 UNL 1 2.182 3.108 4.887 1.00 0.00 H HETATM 197 H67 UNL 1 4.403 -0.232 4.410 1.00 0.00 H HETATM 198 H68 UNL 1 5.139 2.111 5.079 1.00 0.00 H HETATM 199 H69 UNL 1 4.973 -0.114 2.150 1.00 0.00 H HETATM 200 H70 UNL 1 7.094 0.382 5.896 1.00 0.00 H HETATM 201 H71 UNL 1 8.677 0.832 3.445 1.00 0.00 H HETATM 202 H72 UNL 1 9.352 -0.660 3.982 1.00 0.00 H HETATM 203 H73 UNL 1 10.413 -0.283 1.814 1.00 0.00 H HETATM 204 H74 UNL 1 8.109 0.538 0.425 1.00 0.00 H HETATM 205 H75 UNL 1 8.041 -1.223 0.351 1.00 0.00 H HETATM 206 H76 UNL 1 10.883 -2.340 0.494 1.00 0.00 H HETATM 207 H77 UNL 1 11.662 -2.914 -1.734 1.00 0.00 H HETATM 208 H78 UNL 1 10.451 -2.908 -3.035 1.00 0.00 H HETATM 209 H79 UNL 1 11.322 -1.408 -2.584 1.00 0.00 H HETATM 210 H80 UNL 1 8.950 -2.164 2.979 1.00 0.00 H HETATM 211 H81 UNL 1 8.673 -4.190 3.178 1.00 0.00 H HETATM 212 H82 UNL 1 10.433 -3.709 2.352 1.00 0.00 H HETATM 213 H83 UNL 1 7.817 -4.984 0.359 1.00 0.00 H HETATM 214 H84 UNL 1 8.626 -6.056 3.117 1.00 0.00 H HETATM 215 H85 UNL 1 8.187 -7.172 1.855 1.00 0.00 H HETATM 216 H86 UNL 1 10.055 -6.371 0.658 1.00 0.00 H HETATM 217 H87 UNL 1 3.924 -7.797 -0.666 1.00 0.00 H HETATM 218 H88 UNL 1 5.521 -4.504 -0.928 1.00 0.00 H HETATM 219 H89 UNL 1 5.461 -3.202 0.349 1.00 0.00 H HETATM 220 H90 UNL 1 3.078 -4.959 -0.335 1.00 0.00 H HETATM 221 H91 UNL 1 2.624 -3.418 -1.724 1.00 0.00 H HETATM 222 H92 UNL 1 3.522 -2.397 1.252 1.00 0.00 H HETATM 223 H93 UNL 1 1.097 -4.218 1.076 1.00 0.00 H HETATM 224 H94 UNL 1 -0.724 -2.053 -0.730 1.00 0.00 H HETATM 225 H95 UNL 1 -0.903 -2.993 0.816 1.00 0.00 H HETATM 226 H96 UNL 1 -0.884 -1.215 0.917 1.00 0.00 H HETATM 227 H97 UNL 1 2.402 -4.908 2.431 1.00 0.00 H HETATM 228 H98 UNL 1 3.403 -2.598 3.252 1.00 0.00 H HETATM 229 H99 UNL 1 5.427 -3.983 4.487 1.00 0.00 H HETATM 230 HA0 UNL 1 3.512 -4.689 5.502 1.00 0.00 H HETATM 231 HA1 UNL 1 2.747 -1.854 4.879 1.00 0.00 H HETATM 232 HA2 UNL 1 4.344 -2.414 5.439 1.00 0.00 H HETATM 233 HA3 UNL 1 3.580 -2.560 7.471 1.00 0.00 H HETATM 234 HA4 UNL 1 -2.319 -5.786 4.090 1.00 0.00 H HETATM 235 HA5 UNL 1 1.190 -4.275 7.361 1.00 0.00 H HETATM 236 HA6 UNL 1 0.405 -3.027 6.204 1.00 0.00 H HETATM 237 HA7 UNL 1 -1.653 -4.398 6.420 1.00 0.00 H HETATM 238 HA8 UNL 1 -0.666 -2.870 8.074 1.00 0.00 H HETATM 239 HA9 UNL 1 -0.218 -5.847 8.626 1.00 0.00 H HETATM 240 HB0 UNL 1 -2.465 -6.975 6.928 1.00 0.00 H HETATM 241 HB1 UNL 1 -3.624 -8.524 9.558 1.00 0.00 H HETATM 242 HB2 UNL 1 -4.399 -6.908 9.943 1.00 0.00 H HETATM 243 HB3 UNL 1 -4.330 -7.501 8.268 1.00 0.00 H HETATM 244 HB4 UNL 1 1.285 -6.939 7.543 1.00 0.00 H HETATM 245 HB5 UNL 1 -1.036 -8.066 5.965 1.00 0.00 H HETATM 246 HB6 UNL 1 -0.007 -8.303 8.593 1.00 0.00 H HETATM 247 HB7 UNL 1 0.327 -10.214 6.269 1.00 0.00 H HETATM 248 HB8 UNL 1 1.768 -8.992 7.936 1.00 0.00 H HETATM 249 HB9 UNL 1 1.639 -8.090 4.481 1.00 0.00 H HETATM 250 HC0 UNL 1 0.132 -9.029 4.242 1.00 0.00 H HETATM 251 HC1 UNL 1 1.258 -10.954 4.568 1.00 0.00 H HETATM 252 HC2 UNL 1 5.276 2.871 2.970 1.00 0.00 H HETATM 253 HC3 UNL 1 5.999 2.817 0.489 1.00 0.00 H HETATM 254 HC4 UNL 1 2.899 3.808 -0.840 1.00 0.00 H HETATM 255 HC5 UNL 1 1.828 6.330 -0.743 1.00 0.00 H HETATM 256 HC6 UNL 1 0.442 4.902 -0.465 1.00 0.00 H HETATM 257 HC7 UNL 1 1.138 2.402 0.803 1.00 0.00 H HETATM 258 HC8 UNL 1 -2.823 6.114 1.176 1.00 0.00 H HETATM 259 HC9 UNL 1 -5.168 5.946 0.803 1.00 0.00 H HETATM 260 HD0 UNL 1 -2.355 5.151 -0.803 1.00 0.00 H HETATM 261 HD1 UNL 1 -3.957 5.848 -0.837 1.00 0.00 H HETATM 262 HD2 UNL 1 -5.100 3.619 -0.845 1.00 0.00 H HETATM 263 HD3 UNL 1 -4.099 3.993 -2.234 1.00 0.00 H HETATM 264 HD4 UNL 1 -4.030 1.747 -1.685 1.00 0.00 H HETATM 265 HD5 UNL 1 -3.302 1.920 -0.096 1.00 0.00 H HETATM 266 HD6 UNL 1 -2.295 2.555 -2.841 1.00 0.00 H HETATM 267 HD7 UNL 1 -1.356 3.196 -1.415 1.00 0.00 H HETATM 268 HD8 UNL 1 -1.369 0.842 -0.520 1.00 0.00 H HETATM 269 HD9 UNL 1 -2.154 0.256 -2.004 1.00 0.00 H HETATM 270 HE0 UNL 1 0.699 1.421 -1.943 1.00 0.00 H HETATM 271 HE1 UNL 1 0.064 -0.286 -2.227 1.00 0.00 H HETATM 272 HE2 UNL 1 -0.847 0.312 -4.279 1.00 0.00 H HETATM 273 HE3 UNL 1 -0.579 2.066 -4.063 1.00 0.00 H HETATM 274 HE4 UNL 1 1.947 1.489 -3.871 1.00 0.00 H HETATM 275 HE5 UNL 1 1.517 -0.208 -4.154 1.00 0.00 H HETATM 276 HE6 UNL 1 2.289 0.809 -6.256 1.00 0.00 H HETATM 277 HE7 UNL 1 0.586 0.310 -6.390 1.00 0.00 H HETATM 278 HE8 UNL 1 1.737 3.093 -5.841 1.00 0.00 H HETATM 279 HE9 UNL 1 -0.070 2.681 -5.917 1.00 0.00 H HETATM 280 HF0 UNL 1 0.306 1.798 -8.234 1.00 0.00 H HETATM 281 HF1 UNL 1 2.060 2.223 -8.106 1.00 0.00 H HETATM 282 HF2 UNL 1 0.874 3.833 -9.422 1.00 0.00 H HETATM 283 HF3 UNL 1 -0.290 4.202 -8.107 1.00 0.00 H HETATM 284 HF4 UNL 1 1.602 4.943 -6.640 1.00 0.00 H HETATM 285 HF5 UNL 1 2.782 4.604 -8.009 1.00 0.00 H HETATM 286 HF6 UNL 1 2.296 6.962 -7.948 1.00 0.00 H HETATM 287 HF7 UNL 1 1.601 6.247 -9.399 1.00 0.00 H HETATM 288 HF8 UNL 1 0.238 7.534 -7.077 1.00 0.00 H HETATM 289 HF9 UNL 1 -0.625 6.122 -7.835 1.00 0.00 H HETATM 290 HG0 UNL 1 -0.158 7.504 -8.818 1.00 0.00 H CONECT 1 2 131 132 133 CONECT 2 3 134 135 CONECT 3 4 136 137 CONECT 4 5 138 139 CONECT 5 6 140 141 CONECT 6 7 142 143 CONECT 7 8 144 145 CONECT 8 9 146 147 CONECT 9 10 148 149 CONECT 10 11 150 151 CONECT 11 12 152 153 CONECT 12 13 154 155 CONECT 13 14 156 157 CONECT 14 15 158 159 CONECT 15 16 160 161 CONECT 16 17 162 163 CONECT 17 18 164 165 CONECT 18 19 166 167 CONECT 19 20 168 169 CONECT 20 21 170 171 CONECT 21 22 172 173 CONECT 22 23 174 175 CONECT 23 24 176 177 CONECT 24 25 178 179 CONECT 25 26 180 181 CONECT 26 27 27 28 CONECT 28 29 182 CONECT 29 30 114 183 CONECT 30 31 184 185 CONECT 31 32 CONECT 32 33 112 186 CONECT 33 34 CONECT 34 35 37 187 CONECT 35 36 188 189 CONECT 36 190 CONECT 37 38 110 191 CONECT 38 39 CONECT 39 40 108 192 CONECT 40 41 CONECT 41 42 44 193 CONECT 42 43 194 195 CONECT 43 196 CONECT 44 45 46 197 CONECT 45 198 CONECT 46 47 108 199 CONECT 47 48 CONECT 48 49 52 107 CONECT 49 50 50 51 CONECT 51 200 CONECT 52 53 201 202 CONECT 53 54 55 203 CONECT 54 204 CONECT 55 56 60 205 CONECT 56 57 206 CONECT 57 58 59 59 CONECT 58 207 208 209 CONECT 60 61 107 210 CONECT 61 62 63 211 CONECT 62 212 CONECT 63 64 66 213 CONECT 64 65 214 215 CONECT 65 216 CONECT 66 67 CONECT 67 68 71 106 CONECT 68 69 69 70 CONECT 70 217 CONECT 71 72 218 219 CONECT 72 73 74 220 CONECT 73 221 CONECT 74 75 79 222 CONECT 75 76 223 CONECT 76 77 78 78 CONECT 77 224 225 226 CONECT 79 80 106 227 CONECT 80 81 82 228 CONECT 81 229 CONECT 82 83 85 230 CONECT 83 84 231 232 CONECT 84 233 CONECT 85 86 CONECT 86 87 90 105 CONECT 87 88 88 89 CONECT 89 234 CONECT 90 91 235 236 CONECT 91 92 93 237 CONECT 92 238 CONECT 93 94 98 239 CONECT 94 95 240 CONECT 95 96 97 97 CONECT 96 241 242 243 CONECT 98 99 105 244 CONECT 99 100 101 245 CONECT 100 246 CONECT 101 102 103 247 CONECT 102 248 CONECT 103 104 249 250 CONECT 104 251 CONECT 108 109 252 CONECT 109 253 CONECT 110 111 112 254 CONECT 111 255 CONECT 112 113 256 CONECT 113 257 CONECT 114 115 116 258 CONECT 115 259 CONECT 116 117 260 261 CONECT 117 118 262 263 CONECT 118 119 264 265 CONECT 119 120 266 267 CONECT 120 121 268 269 CONECT 121 122 270 271 CONECT 122 123 272 273 CONECT 123 124 274 275 CONECT 124 125 276 277 CONECT 125 126 278 279 CONECT 126 127 280 281 CONECT 127 128 282 283 CONECT 128 129 284 285 CONECT 129 130 286 287 CONECT 130 288 289 290 END SMILES for HMDB0012065 (Ganglioside GT3 (d18:0/26:0))CCCCCCCCCCCCCCCCCCCCCCCCCC(=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](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC INCHI for HMDB0012065 (Ganglioside GT3 (d18:0/26:0))InChI=1S/C89H160N4O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(107)93-56(57(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-121-82-75(113)74(112)77(65(51-98)123-82)124-83-76(114)81(71(109)62(48-95)122-83)130-89(86(119)120)46-60(105)69(92-55(5)101)80(129-89)73(111)64(50-97)126-88(85(117)118)45-59(104)68(91-54(4)100)79(128-88)72(110)63(49-96)125-87(84(115)116)44-58(103)67(90-53(3)99)78(127-87)70(108)61(106)47-94/h56-65,67-83,94-98,102-106,108-114H,6-52H2,1-5H3,(H,90,99)(H,91,100)(H,92,101)(H,93,107)(H,115,116)(H,117,118)(H,119,120)/t56-,57+,58-,59-,60-,61+,62+,63+,64+,65+,67+,68+,69+,70+,71-,72+,73+,74+,75+,76+,77+,78?,79?,80?,81-,82+,83-,87+,88+,89-/m0/s1 3D Structure for HMDB0012065 (Ganglioside GT3 (d18:0/26:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C89H160N4O37 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1878.2273 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1877.076142154 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexacosanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexacosanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCC(=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](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C89H160N4O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(107)93-56(57(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-121-82-75(113)74(112)77(65(51-98)123-82)124-83-76(114)81(71(109)62(48-95)122-83)130-89(86(119)120)46-60(105)69(92-55(5)101)80(129-89)73(111)64(50-97)126-88(85(117)118)45-59(104)68(91-54(4)100)79(128-88)72(110)63(49-96)125-87(84(115)116)44-58(103)67(90-53(3)99)78(127-87)70(108)61(106)47-94/h56-65,67-83,94-98,102-106,108-114H,6-52H2,1-5H3,(H,90,99)(H,91,100)(H,92,101)(H,93,107)(H,115,116)(H,117,118)(H,119,120)/t56-,57+,58-,59-,60-,61+,62+,63+,64+,65+,67+,68+,69+,70+,71-,72+,73+,74+,75+,76+,77+,78?,79?,80?,81-,82+,83-,87+,88+,89-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KCCVDWWYQWAAED-WOHKMTBCSA-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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB028734 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 53481341 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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.