Showing metabocard for Ganglioside GT1b (d18:0/18:1(9Z)) (HMDB0011967)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:20:04 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:06 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0011967 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GT1b (d18:0/18:1(9Z)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GT1b (d18:0/18:1(9Z)) 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 GT1b (d18:0/18:1(9Z)) is a GT1b 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 HMDB0011967 (Ganglioside GT1b (d18:0/18:1(9Z)))
Mrv0541 02241202522D
147153 0 0 1 0 999 V2000
6.8050 -15.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0905 -15.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3761 -15.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0905 -14.3006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8050 -13.8881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5195 -14.3006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2339 -13.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2339 -13.0631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5195 -12.6506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8050 -13.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0905 -12.6506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0905 -11.8256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3519 -11.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6132 -11.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8292 -11.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3761 -13.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4327 -12.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1533 -11.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7320 -11.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0838 -12.8357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5195 -15.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6850 -10.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6831 -11.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3966 -12.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9677 -12.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2542 -11.6172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2561 -10.7922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5426 -10.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8272 -10.7889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8253 -11.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5388 -12.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5369 -12.8530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8215 -13.2639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8195 -14.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5571 -14.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2504 -13.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1380 -10.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5913 -10.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9359 -9.5787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9265 -9.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9715 -10.3814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4741 -6.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7726 -7.7325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2557 -8.3755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5543 -9.1446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3696 -9.2706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8864 -8.6276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5879 -7.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7017 -8.7536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6681 -10.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3943 -8.2233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0304 -6.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7521 -7.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0405 -8.2541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5154 -8.8903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8038 -9.6632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6174 -9.7999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1425 -9.1636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8542 -8.3907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9562 -9.3004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9058 -10.5728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2786 -10.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9385 -7.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6285 -5.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1588 -6.0533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3366 -5.9857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8670 -6.6639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2195 -7.4098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0418 -7.4774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5114 -6.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7489 -8.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0447 -6.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9840 -5.2398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2760 -4.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9283 -7.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4446 -8.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5913 -7.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2718 -3.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8038 -4.4269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9814 -4.3613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5135 -5.0408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8679 -5.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6903 -5.8514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1583 -5.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3999 -6.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6712 -5.0249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6271 -3.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9175 -3.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 -7.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6084 -7.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8939 -7.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6084 -6.5197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 -6.1072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0373 -6.5197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7518 -6.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7518 -5.2822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0373 -4.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 -5.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6084 -4.8697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6084 -4.0447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8697 -3.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1311 -4.0447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3470 -3.6182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8939 -5.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0699 -4.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4585 -3.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7607 -4.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0373 -7.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6762 -9.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3850 -9.2810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1050 -9.6838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8139 -9.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5340 -9.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2427 -9.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9628 -9.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6716 -9.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3916 -9.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1003 -9.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8204 -9.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5292 -9.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2493 -9.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9580 -9.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6781 -9.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3869 -9.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1069 -9.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1162 -10.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3738 -8.4560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.8158 -9.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2333 -8.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5197 -8.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8043 -8.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0909 -8.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3754 -8.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6619 -8.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9464 -8.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2330 -8.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5175 -8.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8030 -8.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0895 -8.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3741 -8.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6606 -8.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9451 -8.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2317 -8.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5162 -8.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8027 -8.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0873 -8.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0853 -7.2168 0.0000 O 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
65 64 1 1 0 0 0
64 74 1 0 0 0 0
65 66 1 0 0 0 0
65 70 1 0 0 0 0
66 67 1 0 0 0 0
66 73 1 1 0 0 0
67 68 1 0 0 0 0
67 72 1 1 0 0 0
68 69 1 0 0 0 0
68 71 1 6 0 0 0
69 70 1 0 0 0 0
69 51 1 1 0 0 0
75 71 1 0 0 0 0
76 75 1 0 0 0 0
77 75 2 0 0 0 0
79 78 1 1 0 0 0
78 88 1 0 0 0 0
79 80 1 0 0 0 0
79 84 1 0 0 0 0
80 81 1 0 0 0 0
80 87 1 1 0 0 0
81 82 1 0 0 0 0
81 86 1 1 0 0 0
82 83 1 0 0 0 0
82 85 1 6 0 0 0
83 84 1 0 0 0 0
83 72 1 1 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
93 92 1 1 0 0 0
93 94 1 0 0 0 0
93 98 1 0 0 0 0
94 95 1 0 0 0 0
94108 1 6 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
96105 1 1 0 0 0
96 86 1 6 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
99104 1 6 0 0 0
100101 1 0 0 0 0
100103 1 1 0 0 0
101102 1 0 0 0 0
105106 2 0 0 0 0
105107 1 0 0 0 0
109 60 1 0 0 0 0
110109 1 0 0 0 0
111110 1 0 0 0 0
112111 1 0 0 0 0
113112 1 0 0 0 0
114113 1 0 0 0 0
115114 1 0 0 0 0
116115 1 0 0 0 0
117116 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
111126 1 1 0 0 0
110127 1 6 0 0 0
128125 1 0 0 0 0
130129 1 0 0 0 0
131130 1 0 0 0 0
132131 1 0 0 0 0
133132 1 0 0 0 0
134133 1 0 0 0 0
135134 1 0 0 0 0
136135 1 0 0 0 0
137136 1 0 0 0 0
138137 2 0 0 0 0
139138 1 0 0 0 0
140139 1 0 0 0 0
141140 1 0 0 0 0
142141 1 0 0 0 0
143142 1 0 0 0 0
144143 1 0 0 0 0
145144 1 0 0 0 0
146145 1 0 0 0 0
147146 2 0 0 0 0
127146 1 0 0 0 0
M END
3D MOL for HMDB0011967 (Ganglioside GT1b (d18:0/18:1(9Z)))HMDB0011967
RDKit 3D
Ganglioside GT1b (d18:0/18:1(9Z))
313319 0 0 0 0 0 0 0 0999 V2000
-9.3297 -4.9436 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1982 -5.7126 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8361 -5.1437 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6457 -5.8103 -1.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3923 -5.1253 -3.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1499 -5.7580 -3.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8854 -5.0421 -5.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6583 -5.3986 -6.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4398 -6.7386 -6.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2573 -7.0387 -7.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2720 -6.0576 -8.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9409 -5.9904 -9.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9125 -5.0453 -10.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2849 -3.6815 -10.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3869 -2.6209 -11.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9378 -1.3770 -10.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0798 -0.6563 -9.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9296 0.1834 -9.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1883 -0.0986 -9.0446 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5357 1.2319 -8.1230 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5500 1.7954 -7.2700 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0519 1.3498 -5.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8864 -0.0228 -5.8910 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0841 -0.4002 -4.7854 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8196 -0.7204 -5.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3588 -1.9575 -4.9933 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0244 -3.0644 -5.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9151 -2.9397 -7.1632 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5861 -2.3248 -3.5064 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3340 -1.6770 -2.7153 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4071 -2.4969 -2.4185 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3183 -3.0207 -1.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4965 -2.1188 -0.1195 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1859 -1.5431 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6165 -2.6689 0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 -1.1032 -0.4319 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0732 0.0616 -0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9651 1.0785 -0.0786 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7612 1.7011 -0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5776 2.6559 -1.1237 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3003 2.0665 -2.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 3.0277 -3.4282 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6058 3.7732 -1.0864 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5091 3.6825 -2.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 3.4086 0.2558 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1346 4.4099 0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 5.2683 1.6675 C 0 0 2 0 0 0 0 0 0 0 0 0
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104108 1 0
108109 1 0
109110 1 0
109111 1 0
111112 1 0
112113 1 0
113114 1 0
113115 2 0
111116 1 0
116117 1 0
117118 1 0
117119 1 0
119120 1 0
119121 1 0
121122 1 0
116123 1 0
97124 1 0
83125 1 0
125126 1 0
29127 1 0
127128 1 0
127129 1 0
129130 1 0
21131 1 0
131132 1 0
131133 1 0
133134 1 0
134135 1 0
135136 1 0
136137 1 0
137138 1 0
138139 1 0
139140 1 0
140141 1 0
141142 1 0
142143 1 0
143144 1 0
144145 1 0
145146 1 0
146147 1 0
129 24 1 0
125 31 1 0
78 38 1 0
124 85 1 0
76 47 1 0
123104 1 0
75 56 1 0
1148 1 0
1149 1 0
1150 1 0
2151 1 0
2152 1 0
3153 1 0
3154 1 0
4155 1 0
4156 1 0
5157 1 0
5158 1 0
6159 1 0
6160 1 0
7161 1 0
7162 1 0
8163 1 0
8164 1 0
9165 1 0
10166 1 0
11167 1 0
11168 1 0
12169 1 0
12170 1 0
13171 1 0
13172 1 0
14173 1 0
14174 1 0
15175 1 0
15176 1 0
16177 1 0
16178 1 0
17179 1 0
17180 1 0
20181 1 0
21182 1 6
22183 1 0
22184 1 0
24185 1 1
26186 1 1
27187 1 0
27188 1 0
28189 1 0
29190 1 6
31191 1 6
33192 1 1
34193 1 0
34194 1 0
35195 1 0
36196 1 1
38197 1 1
40198 1 1
41199 1 0
41200 1 0
42201 1 0
43202 1 1
44203 1 0
45204 1 1
47205 1 1
49206 1 1
50207 1 0
50208 1 0
51209 1 0
52210 1 1
53211 1 0
54212 1 6
59213 1 0
60214 1 0
60215 1 0
61216 1 1
62217 1 0
63218 1 6
64219 1 0
66220 1 0
66221 1 0
66222 1 0
68223 1 0
69224 1 6
70225 1 0
71226 1 1
72227 1 0
73228 1 0
73229 1 0
74230 1 0
76231 1 6
77232 1 0
78233 1 6
79234 1 0
79235 1 0
81236 1 0
81237 1 0
81238 1 0
83239 1 1
88240 1 0
89241 1 0
89242 1 0
90243 1 1
91244 1 0
92245 1 6
93246 1 0
95247 1 0
95248 1 0
95249 1 0
97250 1 0
98251 1 1
99252 1 0
100253 1 1
101254 1 0
101255 1 0
102256 1 0
107257 1 0
108258 1 0
108259 1 0
109260 1 6
110261 1 0
111262 1 1
112263 1 0
114264 1 0
114265 1 0
114266 1 0
116267 1 0
117268 1 1
118269 1 0
119270 1 1
120271 1 0
121272 1 0
121273 1 0
122274 1 0
125275 1 6
126276 1 0
127277 1 1
128278 1 0
129279 1 6
130280 1 0
131281 1 1
132282 1 0
133283 1 0
133284 1 0
134285 1 0
134286 1 0
135287 1 0
135288 1 0
136289 1 0
136290 1 0
137291 1 0
137292 1 0
138293 1 0
138294 1 0
139295 1 0
139296 1 0
140297 1 0
140298 1 0
141299 1 0
141300 1 0
142301 1 0
142302 1 0
143303 1 0
143304 1 0
144305 1 0
144306 1 0
145307 1 0
145308 1 0
146309 1 0
146310 1 0
147311 1 0
147312 1 0
147313 1 0
M END
3D SDF for HMDB0011967 (Ganglioside GT1b (d18:0/18:1(9Z)))
Mrv0541 02241202522D
147153 0 0 1 0 999 V2000
6.8050 -15.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0905 -15.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3761 -15.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0905 -14.3006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8050 -13.8881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5195 -14.3006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2339 -13.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2339 -13.0631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5195 -12.6506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8050 -13.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0905 -12.6506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0905 -11.8256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3519 -11.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6132 -11.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8292 -11.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3761 -13.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4327 -12.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1533 -11.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7320 -11.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0838 -12.8357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5195 -15.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6850 -10.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6831 -11.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3966 -12.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9677 -12.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2542 -11.6172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2561 -10.7922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5426 -10.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8272 -10.7889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8253 -11.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5388 -12.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5369 -12.8530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8215 -13.2639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8195 -14.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5571 -14.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2504 -13.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1380 -10.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5913 -10.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9359 -9.5787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9265 -9.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9715 -10.3814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4741 -6.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7726 -7.7325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2557 -8.3755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5543 -9.1446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3696 -9.2706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8864 -8.6276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5879 -7.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7017 -8.7536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6681 -10.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3943 -8.2233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0304 -6.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7521 -7.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0405 -8.2541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5154 -8.8903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8038 -9.6632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6174 -9.7999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1425 -9.1636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8542 -8.3907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9562 -9.3004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9058 -10.5728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2786 -10.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9385 -7.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6285 -5.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1588 -6.0533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3366 -5.9857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8670 -6.6639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2195 -7.4098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0418 -7.4774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5114 -6.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7489 -8.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0447 -6.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9840 -5.2398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2760 -4.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9283 -7.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4446 -8.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5913 -7.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2718 -3.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8038 -4.4269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9814 -4.3613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5135 -5.0408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8679 -5.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6903 -5.8514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1583 -5.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3999 -6.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6712 -5.0249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6271 -3.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9175 -3.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 -7.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6084 -7.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8939 -7.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6084 -6.5197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 -6.1072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0373 -6.5197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7518 -6.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7518 -5.2822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0373 -4.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 -5.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6084 -4.8697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6084 -4.0447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8697 -3.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1311 -4.0447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3470 -3.6182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8939 -5.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0699 -4.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4585 -3.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7607 -4.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0373 -7.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6762 -9.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3850 -9.2810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1050 -9.6838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8139 -9.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5340 -9.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2427 -9.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9628 -9.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6716 -9.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3916 -9.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1003 -9.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8204 -9.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5292 -9.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2493 -9.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9580 -9.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6781 -9.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3869 -9.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1069 -9.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1162 -10.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3738 -8.4560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.8158 -9.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2333 -8.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5197 -8.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8043 -8.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0909 -8.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3754 -8.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6619 -8.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9464 -8.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2330 -8.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5175 -8.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8030 -8.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0895 -8.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3741 -8.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6606 -8.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9451 -8.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2317 -8.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5162 -8.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8027 -8.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0873 -8.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0853 -7.2168 0.0000 O 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
65 64 1 1 0 0 0
64 74 1 0 0 0 0
65 66 1 0 0 0 0
65 70 1 0 0 0 0
66 67 1 0 0 0 0
66 73 1 1 0 0 0
67 68 1 0 0 0 0
67 72 1 1 0 0 0
68 69 1 0 0 0 0
68 71 1 6 0 0 0
69 70 1 0 0 0 0
69 51 1 1 0 0 0
75 71 1 0 0 0 0
76 75 1 0 0 0 0
77 75 2 0 0 0 0
79 78 1 1 0 0 0
78 88 1 0 0 0 0
79 80 1 0 0 0 0
79 84 1 0 0 0 0
80 81 1 0 0 0 0
80 87 1 1 0 0 0
81 82 1 0 0 0 0
81 86 1 1 0 0 0
82 83 1 0 0 0 0
82 85 1 6 0 0 0
83 84 1 0 0 0 0
83 72 1 1 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
93 92 1 1 0 0 0
93 94 1 0 0 0 0
93 98 1 0 0 0 0
94 95 1 0 0 0 0
94108 1 6 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
96105 1 1 0 0 0
96 86 1 6 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
99104 1 6 0 0 0
100101 1 0 0 0 0
100103 1 1 0 0 0
101102 1 0 0 0 0
105106 2 0 0 0 0
105107 1 0 0 0 0
109 60 1 0 0 0 0
110109 1 0 0 0 0
111110 1 0 0 0 0
112111 1 0 0 0 0
113112 1 0 0 0 0
114113 1 0 0 0 0
115114 1 0 0 0 0
116115 1 0 0 0 0
117116 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
111126 1 1 0 0 0
110127 1 6 0 0 0
128125 1 0 0 0 0
130129 1 0 0 0 0
131130 1 0 0 0 0
132131 1 0 0 0 0
133132 1 0 0 0 0
134133 1 0 0 0 0
135134 1 0 0 0 0
136135 1 0 0 0 0
137136 1 0 0 0 0
138137 2 0 0 0 0
139138 1 0 0 0 0
140139 1 0 0 0 0
141140 1 0 0 0 0
142141 1 0 0 0 0
143142 1 0 0 0 0
144143 1 0 0 0 0
145144 1 0 0 0 0
146145 1 0 0 0 0
147146 2 0 0 0 0
127146 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0011967
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C96H166N4O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-66(118)100-54(55(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)48-134-88-76(125)75(124)80(64(46-106)137-88)140-90-78(127)86(147-96(93(132)133)40-58(115)69(99-52(6)111)84(145-96)74(123)63(45-105)142-94(91(128)129)38-56(113)67(97-50(4)109)82(143-94)70(119)59(116)41-101)81(65(47-107)138-90)141-87-53(37-49(3)108)79(72(121)61(43-103)135-87)139-89-77(126)85(73(122)62(44-104)136-89)146-95(92(130)131)39-57(114)68(98-51(5)110)83(144-95)71(120)60(117)42-102/h21-22,53-65,67-90,101-107,112-117,119-127H,7-20,23-48H2,1-6H3,(H,97,109)(H,98,110)(H,99,111)(H,100,118)(H,128,129)(H,130,131)(H,132,133)/b22-21-/t53-,54+,55-,56+,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?,84?,85+,86-,87+,88-,89+,90+,94-,95+,96+/m1/s1
> <INCHI_KEY>
YLQHPBOIJMZMMH-FFONIJNOSA-N
> <FORMULA>
C96H166N4O47
> <MOLECULAR_WEIGHT>
2128.3438
> <EXACT_MASS>
2127.072238566
> <JCHEM_ACCEPTOR_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
225.10453203308373
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
29
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-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}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.67
> <JCHEM_LOGP>
-1.9627170549999997
> <ALOGPS_LOGS>
-3.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.818398623336933
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.31429534512401
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476120508047368
> <JCHEM_POLAR_SURFACE_AREA>
819.6500000000005
> <JCHEM_REFRACTIVITY>
498.52879999999976
> <JCHEM_ROTATABLE_BOND_COUNT>
67
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.36e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-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}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0011967 (Ganglioside GT1b (d18:0/18:1(9Z)))HMDB0011967
RDKit 3D
Ganglioside GT1b (d18:0/18:1(9Z))
313319 0 0 0 0 0 0 0 0999 V2000
-9.3297 -4.9436 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6583 -5.3986 -6.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4592 0.9916 5.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1054 2.0626 6.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4901 0.5596 8.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9615 0.0411 6.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1141 -0.2878 9.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0511 0.8250 8.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2591 1.4347 9.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6798 -2.2400 7.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3882 -1.2001 9.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7945 -0.7423 8.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2434 -3.5980 9.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6991 -3.0479 11.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2677 -3.7626 9.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1098 -3.7437 7.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8720 -5.3204 8.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6519 -0.8700 -3.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0099 -2.0943 -4.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0435 -1.8825 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7466 -3.7554 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6876 -1.7950 -4.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3312 -0.1020 -3.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7482 3.4259 -6.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1950 3.8976 -8.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8694 4.1069 -7.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0994 3.6419 -5.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1028 5.9745 -7.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 6.0026 -5.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1919 5.6265 -6.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2555 6.9967 -5.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6520 6.0560 -3.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3947 5.8631 -3.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3713 3.5855 -4.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1233 3.4248 -4.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5647 4.3447 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8214 4.5161 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2954 1.8770 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5114 2.0834 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8993 2.9823 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1704 3.3661 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0850 1.3825 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3743 0.5039 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7352 1.5301 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8976 0.6122 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3294 -0.8401 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7700 -0.2084 2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2311 -1.3757 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7924 -2.0442 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2996 -2.3544 2.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9238 -3.0377 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4863 -4.3828 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8733 -3.7887 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4232 -5.0723 2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9784 -5.9694 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9704 -4.6458 3.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
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18 19 2 0
18 20 1 0
20 21 1 0
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25 26 1 0
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27 28 1 0
26 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
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36 37 1 0
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38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
40 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
49 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
56 55 1 6
56 57 1 0
57 58 2 0
57 59 1 0
56 60 1 0
60 61 1 0
61 62 1 0
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63 64 1 0
64 65 1 0
65 66 1 0
65 67 2 0
63 68 1 0
68 69 1 0
69 70 1 0
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71 72 1 0
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73 74 1 0
68 75 1 0
54 76 1 0
76 77 1 0
45 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
80 82 2 0
36 83 1 0
83 84 1 0
85 84 1 6
85 86 1 0
86 87 2 0
86 88 1 0
85 89 1 0
89 90 1 0
90 91 1 0
90 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
94 96 2 0
92 97 1 0
97 98 1 0
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98100 1 0
100101 1 0
101102 1 0
100103 1 0
104103 1 6
104105 1 0
105106 2 0
105107 1 0
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108109 1 0
109110 1 0
109111 1 0
111112 1 0
112113 1 0
113114 1 0
113115 2 0
111116 1 0
116117 1 0
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119120 1 0
119121 1 0
121122 1 0
116123 1 0
97124 1 0
83125 1 0
125126 1 0
29127 1 0
127128 1 0
127129 1 0
129130 1 0
21131 1 0
131132 1 0
131133 1 0
133134 1 0
134135 1 0
135136 1 0
136137 1 0
137138 1 0
138139 1 0
139140 1 0
140141 1 0
141142 1 0
142143 1 0
143144 1 0
144145 1 0
145146 1 0
146147 1 0
129 24 1 0
125 31 1 0
78 38 1 0
124 85 1 0
76 47 1 0
123104 1 0
75 56 1 0
1148 1 0
1149 1 0
1150 1 0
2151 1 0
2152 1 0
3153 1 0
3154 1 0
4155 1 0
4156 1 0
5157 1 0
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6159 1 0
6160 1 0
7161 1 0
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8163 1 0
8164 1 0
9165 1 0
10166 1 0
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12169 1 0
12170 1 0
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14173 1 0
14174 1 0
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17180 1 0
20181 1 0
21182 1 6
22183 1 0
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33192 1 1
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38197 1 1
40198 1 1
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43202 1 1
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52210 1 1
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54212 1 6
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61216 1 1
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69224 1 6
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71226 1 1
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73228 1 0
73229 1 0
74230 1 0
76231 1 6
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78233 1 6
79234 1 0
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81236 1 0
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81238 1 0
83239 1 1
88240 1 0
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90243 1 1
91244 1 0
92245 1 6
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100253 1 1
101254 1 0
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102256 1 0
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108259 1 0
109260 1 6
110261 1 0
111262 1 1
112263 1 0
114264 1 0
114265 1 0
114266 1 0
116267 1 0
117268 1 1
118269 1 0
119270 1 1
120271 1 0
121272 1 0
121273 1 0
122274 1 0
125275 1 6
126276 1 0
127277 1 1
128278 1 0
129279 1 6
130280 1 0
131281 1 1
132282 1 0
133283 1 0
133284 1 0
134285 1 0
134286 1 0
135287 1 0
135288 1 0
136289 1 0
136290 1 0
137291 1 0
137292 1 0
138293 1 0
138294 1 0
139295 1 0
139296 1 0
140297 1 0
140298 1 0
141299 1 0
141300 1 0
142301 1 0
142302 1 0
143303 1 0
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144305 1 0
144306 1 0
145307 1 0
145308 1 0
146309 1 0
146310 1 0
147311 1 0
147312 1 0
147313 1 0
M END
PDB for HMDB0011967 (Ganglioside GT1b (d18:0/18:1(9Z)))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 12.703 -29.004 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 11.369 -28.234 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 10.035 -29.004 0.000 0.00 0.00 O+0 HETATM 4 N UNK 0 11.369 -26.694 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 12.703 -25.924 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 14.036 -26.694 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 15.370 -25.924 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 15.370 -24.384 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 14.036 -23.614 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 12.703 -24.384 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 11.369 -23.614 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 11.369 -22.074 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 9.990 -21.278 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 8.611 -22.074 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 12.748 -21.278 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 10.035 -24.384 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 15.741 -23.030 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 17.086 -22.364 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 14.433 -22.007 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 16.956 -23.960 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 14.036 -28.234 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 23.679 -20.152 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 23.675 -21.691 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 25.007 -22.465 0.000 0.00 0.00 O+0 HETATM 25 N UNK 0 22.340 -22.458 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 21.008 -21.685 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 21.011 -20.145 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 19.680 -19.372 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 18.344 -20.139 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 18.341 -21.679 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 19.672 -22.452 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 19.669 -23.992 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 18.333 -24.759 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 18.330 -26.351 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 19.707 -27.150 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 21.001 -24.765 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 17.058 -19.620 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 16.037 -20.489 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 16.680 -17.880 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 18.529 -18.373 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 22.347 -19.379 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 19.552 -12.998 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 20.109 -14.434 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 19.144 -15.634 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 19.701 -17.070 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 21.223 -17.305 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 22.188 -16.105 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 21.631 -14.669 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 23.710 -16.340 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 21.780 -18.741 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 17.536 -15.350 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 20.590 -11.835 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 25.671 -13.965 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 26.209 -15.408 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 25.229 -16.595 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 25.767 -18.038 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 27.286 -18.293 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 28.266 -17.105 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 27.728 -15.663 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 29.785 -17.361 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 27.824 -19.736 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 24.787 -19.226 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 24.152 -13.710 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 17.973 -10.033 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 17.096 -11.299 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 15.562 -11.173 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 14.685 -12.439 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 15.343 -13.832 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 16.878 -13.958 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 17.755 -12.692 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 14.465 -15.045 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 13.150 -12.313 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 14.903 -9.781 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 17.315 -8.641 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 12.933 -14.887 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 12.030 -16.135 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 12.304 -13.482 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 13.574 -6.995 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 12.700 -8.264 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 11.165 -8.141 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 10.292 -9.409 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 10.953 -10.800 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 12.489 -10.923 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 13.362 -9.654 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 10.080 -12.068 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 8.720 -9.380 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 10.504 -6.751 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 12.913 -5.605 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 4.336 -14.480 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 3.002 -13.710 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 1.669 -14.480 0.000 0.00 0.00 O+0 HETATM 92 N UNK 0 3.002 -12.170 0.000 0.00 0.00 N+0 HETATM 93 C UNK 0 4.336 -11.400 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 5.670 -12.170 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 7.003 -11.400 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 7.003 -9.860 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 5.670 -9.090 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 4.336 -9.860 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 3.002 -9.090 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 3.002 -7.550 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 1.623 -6.754 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 0.245 -7.550 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 4.381 -6.754 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 1.669 -9.860 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 7.597 -8.301 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 6.456 -7.098 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 8.887 -8.114 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 5.670 -13.710 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 31.129 -18.113 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 32.452 -17.325 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 33.796 -18.076 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 35.119 -17.288 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 36.463 -18.040 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 37.786 -17.252 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 39.131 -18.004 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 40.454 -17.216 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 41.798 -17.967 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 43.121 -17.179 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 44.465 -17.931 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 45.788 -17.143 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 47.132 -17.895 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 48.455 -17.107 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 49.799 -17.859 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 51.122 -17.071 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 52.466 -17.823 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 33.817 -19.616 0.000 0.00 0.00 O+0 HETATM 127 N UNK 0 32.431 -15.785 0.000 0.00 0.00 N+0 HETATM 128 C UNK 0 53.789 -17.034 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 56.435 -14.957 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 55.103 -15.730 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 53.768 -14.963 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 52.436 -15.736 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 51.101 -14.970 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 49.769 -15.743 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 48.433 -14.976 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 47.102 -15.749 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 45.766 -14.982 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 44.432 -14.986 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 43.100 -15.759 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 41.765 -14.992 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 40.433 -15.765 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 39.098 -14.998 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 37.766 -15.772 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 36.430 -15.005 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 35.098 -15.778 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 33.763 -15.012 0.000 0.00 0.00 C+0 HETATM 147 O UNK 0 33.759 -13.471 0.000 0.00 0.00 O+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 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 69 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 58 109 CONECT 61 57 CONECT 62 56 CONECT 63 53 CONECT 64 65 74 CONECT 65 64 66 70 CONECT 66 65 67 73 CONECT 67 66 68 72 CONECT 68 67 69 71 CONECT 69 68 70 51 CONECT 70 65 69 CONECT 71 68 75 CONECT 72 67 83 CONECT 73 66 CONECT 74 64 CONECT 75 71 76 77 CONECT 76 75 CONECT 77 75 CONECT 78 79 88 CONECT 79 78 80 84 CONECT 80 79 81 87 CONECT 81 80 82 86 CONECT 82 81 83 85 CONECT 83 82 84 72 CONECT 84 79 83 CONECT 85 82 CONECT 86 81 96 CONECT 87 80 CONECT 88 78 CONECT 89 90 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 93 CONECT 93 92 94 98 CONECT 94 93 95 108 CONECT 95 94 96 CONECT 96 95 97 105 86 CONECT 97 96 98 CONECT 98 93 97 99 CONECT 99 98 100 104 CONECT 100 99 101 103 CONECT 101 100 102 CONECT 102 101 CONECT 103 100 CONECT 104 99 CONECT 105 96 106 107 CONECT 106 105 CONECT 107 105 CONECT 108 94 CONECT 109 60 110 CONECT 110 109 111 127 CONECT 111 110 112 126 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 115 CONECT 115 114 116 CONECT 116 115 117 CONECT 117 116 118 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 125 124 128 CONECT 126 111 CONECT 127 110 146 CONECT 128 125 CONECT 129 130 CONECT 130 129 131 CONECT 131 130 132 CONECT 132 131 133 CONECT 133 132 134 CONECT 134 133 135 CONECT 135 134 136 CONECT 136 135 137 CONECT 137 136 138 CONECT 138 137 139 CONECT 139 138 140 CONECT 140 139 141 CONECT 141 140 142 CONECT 142 141 143 CONECT 143 142 144 CONECT 144 143 145 CONECT 145 144 146 CONECT 146 145 147 127 CONECT 147 146 MASTER 0 0 0 0 0 0 0 0 147 0 306 0 END 3D PDB for HMDB0011967 (Ganglioside GT1b (d18:0/18:1(9Z)))COMPND HMDB0011967 HETATM 1 C1 UNL 1 -9.330 -4.944 0.637 1.00 0.00 C HETATM 2 C2 UNL 1 -8.198 -5.713 -0.002 1.00 0.00 C HETATM 3 C3 UNL 1 -7.836 -5.144 -1.346 1.00 0.00 C HETATM 4 C4 UNL 1 -6.646 -5.810 -1.999 1.00 0.00 C HETATM 5 C5 UNL 1 -6.392 -5.125 -3.351 1.00 0.00 C HETATM 6 C6 UNL 1 -5.150 -5.758 -3.982 1.00 0.00 C HETATM 7 C7 UNL 1 -4.885 -5.042 -5.302 1.00 0.00 C HETATM 8 C8 UNL 1 -3.658 -5.399 -6.036 1.00 0.00 C HETATM 9 C9 UNL 1 -3.440 -6.739 -6.561 1.00 0.00 C HETATM 10 C10 UNL 1 -3.257 -7.039 -7.843 1.00 0.00 C HETATM 11 C11 UNL 1 -3.272 -6.058 -8.976 1.00 0.00 C HETATM 12 C12 UNL 1 -1.941 -5.990 -9.657 1.00 0.00 C HETATM 13 C13 UNL 1 -1.912 -5.045 -10.852 1.00 0.00 C HETATM 14 C14 UNL 1 -2.285 -3.681 -10.373 1.00 0.00 C HETATM 15 C15 UNL 1 -2.387 -2.621 -11.486 1.00 0.00 C HETATM 16 C16 UNL 1 -2.938 -1.377 -10.864 1.00 0.00 C HETATM 17 C17 UNL 1 -2.080 -0.656 -9.875 1.00 0.00 C HETATM 18 C18 UNL 1 -2.930 0.183 -9.003 1.00 0.00 C HETATM 19 O1 UNL 1 -4.188 -0.099 -9.045 1.00 0.00 O HETATM 20 N1 UNL 1 -2.536 1.232 -8.123 1.00 0.00 N HETATM 21 C19 UNL 1 -3.550 1.795 -7.270 1.00 0.00 C HETATM 22 C20 UNL 1 -3.052 1.350 -5.847 1.00 0.00 C HETATM 23 O2 UNL 1 -2.886 -0.023 -5.891 1.00 0.00 O HETATM 24 C21 UNL 1 -2.084 -0.400 -4.785 1.00 0.00 C HETATM 25 O3 UNL 1 -0.820 -0.720 -5.259 1.00 0.00 O HETATM 26 C22 UNL 1 -0.359 -1.957 -4.993 1.00 0.00 C HETATM 27 C23 UNL 1 -1.024 -3.064 -5.799 1.00 0.00 C HETATM 28 O4 UNL 1 -0.915 -2.940 -7.163 1.00 0.00 O HETATM 29 C24 UNL 1 -0.586 -2.325 -3.506 1.00 0.00 C HETATM 30 O5 UNL 1 0.334 -1.677 -2.715 1.00 0.00 O HETATM 31 C25 UNL 1 1.407 -2.497 -2.418 1.00 0.00 C HETATM 32 O6 UNL 1 1.318 -3.021 -1.129 1.00 0.00 O HETATM 33 C26 UNL 1 1.496 -2.119 -0.119 1.00 0.00 C HETATM 34 C27 UNL 1 0.186 -1.543 0.245 1.00 0.00 C HETATM 35 O7 UNL 1 -0.616 -2.669 0.607 1.00 0.00 O HETATM 36 C28 UNL 1 2.601 -1.103 -0.432 1.00 0.00 C HETATM 37 O8 UNL 1 2.073 0.062 -0.977 1.00 0.00 O HETATM 38 C29 UNL 1 1.965 1.079 -0.079 1.00 0.00 C HETATM 39 O9 UNL 1 0.761 1.701 -0.105 1.00 0.00 O HETATM 40 C30 UNL 1 0.578 2.656 -1.124 1.00 0.00 C HETATM 41 C31 UNL 1 0.300 2.067 -2.448 1.00 0.00 C HETATM 42 O10 UNL 1 0.116 3.028 -3.428 1.00 0.00 O HETATM 43 C32 UNL 1 1.606 3.773 -1.086 1.00 0.00 C HETATM 44 O11 UNL 1 2.509 3.682 -2.110 1.00 0.00 O HETATM 45 C33 UNL 1 2.389 3.409 0.256 1.00 0.00 C HETATM 46 O12 UNL 1 3.135 4.410 0.718 1.00 0.00 O HETATM 47 C34 UNL 1 2.605 5.268 1.667 1.00 0.00 C HETATM 48 O13 UNL 1 3.054 6.518 1.377 1.00 0.00 O HETATM 49 C35 UNL 1 2.964 7.548 2.215 1.00 0.00 C HETATM 50 C36 UNL 1 3.805 8.714 1.724 1.00 0.00 C HETATM 51 O14 UNL 1 3.743 9.768 2.611 1.00 0.00 O HETATM 52 C37 UNL 1 3.322 7.212 3.683 1.00 0.00 C HETATM 53 O15 UNL 1 4.688 6.784 3.691 1.00 0.00 O HETATM 54 C38 UNL 1 2.394 6.062 3.975 1.00 0.00 C HETATM 55 O16 UNL 1 2.170 5.654 5.245 1.00 0.00 O HETATM 56 C39 UNL 1 0.803 5.764 5.610 1.00 0.00 C HETATM 57 C40 UNL 1 0.427 7.125 5.857 1.00 0.00 C HETATM 58 O17 UNL 1 1.194 8.127 5.779 1.00 0.00 O HETATM 59 O18 UNL 1 -0.894 7.509 6.219 1.00 0.00 O HETATM 60 C41 UNL 1 0.754 4.991 6.938 1.00 0.00 C HETATM 61 C42 UNL 1 -0.624 4.435 7.256 1.00 0.00 C HETATM 62 O19 UNL 1 -0.595 3.639 8.347 1.00 0.00 O HETATM 63 C43 UNL 1 -1.049 3.659 5.977 1.00 0.00 C HETATM 64 N2 UNL 1 -1.896 2.618 6.065 1.00 0.00 N HETATM 65 C44 UNL 1 -2.760 1.564 6.188 1.00 0.00 C HETATM 66 C45 UNL 1 -3.199 0.792 4.965 1.00 0.00 C HETATM 67 O20 UNL 1 -3.249 1.149 7.321 1.00 0.00 O HETATM 68 C46 UNL 1 -1.187 4.751 4.961 1.00 0.00 C HETATM 69 C47 UNL 1 -1.979 4.429 3.767 1.00 0.00 C HETATM 70 O21 UNL 1 -1.782 5.572 2.865 1.00 0.00 O HETATM 71 C48 UNL 1 -3.479 4.527 4.010 1.00 0.00 C HETATM 72 O22 UNL 1 -4.083 4.297 2.732 1.00 0.00 O HETATM 73 C49 UNL 1 -3.916 5.961 4.301 1.00 0.00 C HETATM 74 O23 UNL 1 -5.333 5.986 4.285 1.00 0.00 O HETATM 75 O24 UNL 1 0.131 5.035 4.635 1.00 0.00 O HETATM 76 C50 UNL 1 3.047 4.938 3.107 1.00 0.00 C HETATM 77 O25 UNL 1 2.584 3.750 3.550 1.00 0.00 O HETATM 78 C51 UNL 1 3.045 2.138 -0.169 1.00 0.00 C HETATM 79 C52 UNL 1 4.263 1.843 0.658 1.00 0.00 C HETATM 80 C53 UNL 1 5.257 2.927 0.546 1.00 0.00 C HETATM 81 C54 UNL 1 5.682 3.534 -0.706 1.00 0.00 C HETATM 82 O26 UNL 1 5.806 3.372 1.592 1.00 0.00 O HETATM 83 C55 UNL 1 3.517 -1.828 -1.369 1.00 0.00 C HETATM 84 O27 UNL 1 4.765 -1.393 -1.530 1.00 0.00 O HETATM 85 C56 UNL 1 5.774 -2.146 -0.847 1.00 0.00 C HETATM 86 C57 UNL 1 7.023 -1.395 -1.028 1.00 0.00 C HETATM 87 O28 UNL 1 8.112 -2.115 -0.937 1.00 0.00 O HETATM 88 O29 UNL 1 7.177 -0.079 -1.267 1.00 0.00 O HETATM 89 C58 UNL 1 5.907 -3.535 -1.207 1.00 0.00 C HETATM 90 C59 UNL 1 5.614 -4.616 -0.179 1.00 0.00 C HETATM 91 O30 UNL 1 4.692 -5.581 -0.667 1.00 0.00 O HETATM 92 C60 UNL 1 5.068 -4.009 1.151 1.00 0.00 C HETATM 93 N3 UNL 1 4.719 -5.018 2.073 1.00 0.00 N HETATM 94 C61 UNL 1 5.125 -6.353 2.171 1.00 0.00 C HETATM 95 C62 UNL 1 4.497 -7.209 3.272 1.00 0.00 C HETATM 96 O31 UNL 1 5.944 -6.971 1.473 1.00 0.00 O HETATM 97 C63 UNL 1 5.943 -2.887 1.380 1.00 0.00 C HETATM 98 C64 UNL 1 6.006 -2.157 2.660 1.00 0.00 C HETATM 99 O32 UNL 1 6.880 -1.122 2.562 1.00 0.00 O HETATM 100 C65 UNL 1 6.400 -3.015 3.891 1.00 0.00 C HETATM 101 C66 UNL 1 7.769 -3.614 3.724 1.00 0.00 C HETATM 102 O33 UNL 1 7.944 -4.339 2.548 1.00 0.00 O HETATM 103 O34 UNL 1 6.267 -2.394 5.095 1.00 0.00 O HETATM 104 C67 UNL 1 5.111 -2.063 5.691 1.00 0.00 C HETATM 105 C68 UNL 1 4.150 -3.114 5.808 1.00 0.00 C HETATM 106 O35 UNL 1 2.883 -3.010 5.980 1.00 0.00 O HETATM 107 O36 UNL 1 4.553 -4.460 5.732 1.00 0.00 O HETATM 108 C69 UNL 1 4.536 -0.734 5.221 1.00 0.00 C HETATM 109 C70 UNL 1 4.313 0.294 6.277 1.00 0.00 C HETATM 110 O37 UNL 1 5.432 1.121 6.354 1.00 0.00 O HETATM 111 C71 UNL 1 3.988 -0.151 7.666 1.00 0.00 C HETATM 112 N4 UNL 1 2.569 0.060 7.855 1.00 0.00 N HETATM 113 C72 UNL 1 1.897 0.365 9.039 1.00 0.00 C HETATM 114 C73 UNL 1 0.425 0.574 9.036 1.00 0.00 C HETATM 115 O38 UNL 1 2.460 0.480 10.137 1.00 0.00 O HETATM 116 C74 UNL 1 4.494 -1.529 7.894 1.00 0.00 C HETATM 117 C75 UNL 1 5.170 -1.689 9.260 1.00 0.00 C HETATM 118 O39 UNL 1 6.273 -0.911 9.466 1.00 0.00 O HETATM 119 C76 UNL 1 5.285 -3.091 9.651 1.00 0.00 C HETATM 120 O40 UNL 1 5.552 -3.226 11.025 1.00 0.00 O HETATM 121 C77 UNL 1 6.219 -3.936 8.837 1.00 0.00 C HETATM 122 O41 UNL 1 5.850 -5.289 9.139 1.00 0.00 O HETATM 123 O42 UNL 1 5.566 -1.683 6.999 1.00 0.00 O HETATM 124 O43 UNL 1 5.422 -1.895 0.491 1.00 0.00 O HETATM 125 C78 UNL 1 2.766 -1.927 -2.711 1.00 0.00 C HETATM 126 O44 UNL 1 3.460 -2.629 -3.656 1.00 0.00 O HETATM 127 C79 UNL 1 -1.974 -2.226 -3.064 1.00 0.00 C HETATM 128 O45 UNL 1 -2.606 -3.490 -3.073 1.00 0.00 O HETATM 129 C80 UNL 1 -2.792 -1.283 -3.886 1.00 0.00 C HETATM 130 O46 UNL 1 -3.473 -0.427 -2.944 1.00 0.00 O HETATM 131 C81 UNL 1 -3.744 3.247 -7.207 1.00 0.00 C HETATM 132 O47 UNL 1 -4.025 3.711 -8.520 1.00 0.00 O HETATM 133 C82 UNL 1 -2.678 4.062 -6.536 1.00 0.00 C HETATM 134 C83 UNL 1 -3.020 5.511 -6.398 1.00 0.00 C HETATM 135 C84 UNL 1 -4.228 5.830 -5.598 1.00 0.00 C HETATM 136 C85 UNL 1 -4.379 5.458 -4.186 1.00 0.00 C HETATM 137 C86 UNL 1 -4.340 4.027 -3.780 1.00 0.00 C HETATM 138 C87 UNL 1 -4.607 3.935 -2.275 1.00 0.00 C HETATM 139 C88 UNL 1 -4.529 2.489 -1.765 1.00 0.00 C HETATM 140 C89 UNL 1 -4.875 2.595 -0.283 1.00 0.00 C HETATM 141 C90 UNL 1 -4.774 1.318 0.451 1.00 0.00 C HETATM 142 C91 UNL 1 -3.352 0.753 0.510 1.00 0.00 C HETATM 143 C92 UNL 1 -3.334 -0.498 1.342 1.00 0.00 C HETATM 144 C93 UNL 1 -4.153 -1.651 0.831 1.00 0.00 C HETATM 145 C94 UNL 1 -4.005 -2.763 1.869 1.00 0.00 C HETATM 146 C95 UNL 1 -4.770 -3.981 1.457 1.00 0.00 C HETATM 147 C96 UNL 1 -4.549 -5.009 2.567 1.00 0.00 C HETATM 148 H1 UNL 1 -9.018 -4.598 1.655 1.00 0.00 H HETATM 149 H2 UNL 1 -9.566 -4.036 0.078 1.00 0.00 H HETATM 150 H3 UNL 1 -10.218 -5.636 0.799 1.00 0.00 H HETATM 151 H4 UNL 1 -8.540 -6.783 -0.136 1.00 0.00 H HETATM 152 H5 UNL 1 -7.324 -5.800 0.678 1.00 0.00 H HETATM 153 H6 UNL 1 -7.555 -4.083 -1.218 1.00 0.00 H HETATM 154 H7 UNL 1 -8.716 -5.188 -2.047 1.00 0.00 H HETATM 155 H8 UNL 1 -5.760 -5.559 -1.355 1.00 0.00 H HETATM 156 H9 UNL 1 -6.832 -6.864 -2.136 1.00 0.00 H HETATM 157 H10 UNL 1 -7.259 -5.312 -4.021 1.00 0.00 H HETATM 158 H11 UNL 1 -6.280 -4.046 -3.171 1.00 0.00 H HETATM 159 H12 UNL 1 -4.319 -5.619 -3.285 1.00 0.00 H HETATM 160 H13 UNL 1 -5.257 -6.830 -4.206 1.00 0.00 H HETATM 161 H14 UNL 1 -4.840 -3.937 -5.019 1.00 0.00 H HETATM 162 H15 UNL 1 -5.800 -5.072 -5.938 1.00 0.00 H HETATM 163 H16 UNL 1 -3.471 -4.629 -6.797 1.00 0.00 H HETATM 164 H17 UNL 1 -2.801 -5.208 -5.247 1.00 0.00 H HETATM 165 H18 UNL 1 -3.411 -7.576 -5.863 1.00 0.00 H HETATM 166 H19 UNL 1 -3.107 -8.104 -8.091 1.00 0.00 H HETATM 167 H20 UNL 1 -3.607 -5.092 -8.592 1.00 0.00 H HETATM 168 H21 UNL 1 -4.041 -6.434 -9.739 1.00 0.00 H HETATM 169 H22 UNL 1 -1.157 -5.581 -8.961 1.00 0.00 H HETATM 170 H23 UNL 1 -1.623 -6.972 -9.995 1.00 0.00 H HETATM 171 H24 UNL 1 -2.677 -5.380 -11.578 1.00 0.00 H HETATM 172 H25 UNL 1 -0.871 -5.082 -11.255 1.00 0.00 H HETATM 173 H26 UNL 1 -3.255 -3.654 -9.897 1.00 0.00 H HETATM 174 H27 UNL 1 -1.419 -3.296 -9.724 1.00 0.00 H HETATM 175 H28 UNL 1 -1.352 -2.428 -11.923 1.00 0.00 H HETATM 176 H29 UNL 1 -3.041 -2.991 -12.267 1.00 0.00 H HETATM 177 H30 UNL 1 -3.114 -0.624 -11.722 1.00 0.00 H HETATM 178 H31 UNL 1 -3.988 -1.536 -10.507 1.00 0.00 H HETATM 179 H32 UNL 1 -1.426 0.070 -10.461 1.00 0.00 H HETATM 180 H33 UNL 1 -1.370 -1.250 -9.309 1.00 0.00 H HETATM 181 H34 UNL 1 -1.576 1.550 -8.114 1.00 0.00 H HETATM 182 H35 UNL 1 -4.503 1.285 -7.415 1.00 0.00 H HETATM 183 H36 UNL 1 -2.127 1.801 -5.551 1.00 0.00 H HETATM 184 H37 UNL 1 -3.849 1.569 -5.121 1.00 0.00 H HETATM 185 H38 UNL 1 -1.906 0.608 -4.275 1.00 0.00 H HETATM 186 H39 UNL 1 0.713 -2.027 -5.175 1.00 0.00 H HETATM 187 H40 UNL 1 -0.704 -4.074 -5.502 1.00 0.00 H HETATM 188 H41 UNL 1 -2.141 -3.044 -5.573 1.00 0.00 H HETATM 189 H42 UNL 1 -1.805 -2.726 -7.571 1.00 0.00 H HETATM 190 H43 UNL 1 -0.270 -3.424 -3.529 1.00 0.00 H HETATM 191 H44 UNL 1 1.292 -3.428 -3.062 1.00 0.00 H HETATM 192 H45 UNL 1 1.879 -2.706 0.757 1.00 0.00 H HETATM 193 H46 UNL 1 -0.370 -1.052 -0.575 1.00 0.00 H HETATM 194 H47 UNL 1 0.157 -0.921 1.167 1.00 0.00 H HETATM 195 H48 UNL 1 -0.610 -3.324 -0.175 1.00 0.00 H HETATM 196 H49 UNL 1 3.038 -0.896 0.565 1.00 0.00 H HETATM 197 H50 UNL 1 2.168 0.640 0.950 1.00 0.00 H HETATM 198 H51 UNL 1 -0.382 3.169 -0.787 1.00 0.00 H HETATM 199 H52 UNL 1 -0.712 1.537 -2.375 1.00 0.00 H HETATM 200 H53 UNL 1 1.035 1.334 -2.812 1.00 0.00 H HETATM 201 H54 UNL 1 -0.269 2.634 -4.253 1.00 0.00 H HETATM 202 H55 UNL 1 1.208 4.760 -0.870 1.00 0.00 H HETATM 203 H56 UNL 1 2.309 2.874 -2.636 1.00 0.00 H HETATM 204 H57 UNL 1 1.460 3.201 0.875 1.00 0.00 H HETATM 205 H58 UNL 1 1.482 5.127 1.761 1.00 0.00 H HETATM 206 H59 UNL 1 1.861 7.908 2.306 1.00 0.00 H HETATM 207 H60 UNL 1 4.902 8.391 1.748 1.00 0.00 H HETATM 208 H61 UNL 1 3.515 9.009 0.704 1.00 0.00 H HETATM 209 H62 UNL 1 2.843 10.254 2.544 1.00 0.00 H HETATM 210 H63 UNL 1 3.184 8.085 4.275 1.00 0.00 H HETATM 211 H64 UNL 1 4.895 6.607 4.660 1.00 0.00 H HETATM 212 H65 UNL 1 1.448 6.319 3.446 1.00 0.00 H HETATM 213 H66 UNL 1 -1.317 8.197 5.590 1.00 0.00 H HETATM 214 H67 UNL 1 1.460 4.163 6.948 1.00 0.00 H HETATM 215 H68 UNL 1 1.027 5.712 7.746 1.00 0.00 H HETATM 216 H69 UNL 1 -1.360 5.243 7.350 1.00 0.00 H HETATM 217 H70 UNL 1 -1.451 3.669 8.865 1.00 0.00 H HETATM 218 H71 UNL 1 0.039 3.167 5.757 1.00 0.00 H HETATM 219 H72 UNL 1 -2.384 3.127 7.232 1.00 0.00 H HETATM 220 H73 UNL 1 -2.797 -0.224 4.981 1.00 0.00 H HETATM 221 H74 UNL 1 -4.313 0.660 5.021 1.00 0.00 H HETATM 222 H75 UNL 1 -2.950 1.291 4.005 1.00 0.00 H HETATM 223 H76 UNL 1 -1.675 5.588 5.515 1.00 0.00 H HETATM 224 H77 UNL 1 -1.727 3.575 3.168 1.00 0.00 H HETATM 225 H78 UNL 1 -1.611 6.351 3.469 1.00 0.00 H HETATM 226 H79 UNL 1 -3.894 3.829 4.696 1.00 0.00 H HETATM 227 H80 UNL 1 -3.848 5.052 2.119 1.00 0.00 H HETATM 228 H81 UNL 1 -3.584 6.637 3.468 1.00 0.00 H HETATM 229 H82 UNL 1 -3.579 6.225 5.295 1.00 0.00 H HETATM 230 H83 UNL 1 -5.646 6.779 3.752 1.00 0.00 H HETATM 231 H84 UNL 1 4.122 5.022 3.187 1.00 0.00 H HETATM 232 H85 UNL 1 2.672 3.123 2.769 1.00 0.00 H HETATM 233 H86 UNL 1 3.442 2.209 -1.219 1.00 0.00 H HETATM 234 H87 UNL 1 4.022 1.641 1.726 1.00 0.00 H HETATM 235 H88 UNL 1 4.663 0.844 0.301 1.00 0.00 H HETATM 236 H89 UNL 1 5.364 2.959 -1.620 1.00 0.00 H HETATM 237 H90 UNL 1 6.809 3.573 -0.729 1.00 0.00 H HETATM 238 H91 UNL 1 5.326 4.572 -0.768 1.00 0.00 H HETATM 239 H92 UNL 1 3.460 -2.889 -0.983 1.00 0.00 H HETATM 240 H93 UNL 1 7.386 0.583 -0.476 1.00 0.00 H HETATM 241 H94 UNL 1 6.958 -3.790 -1.556 1.00 0.00 H HETATM 242 H95 UNL 1 5.283 -3.800 -2.122 1.00 0.00 H HETATM 243 H96 UNL 1 6.506 -5.175 0.122 1.00 0.00 H HETATM 244 H97 UNL 1 3.981 -5.737 -0.018 1.00 0.00 H HETATM 245 H98 UNL 1 4.032 -3.636 0.741 1.00 0.00 H HETATM 246 H99 UNL 1 3.982 -4.720 2.788 1.00 0.00 H HETATM 247 HA0 UNL 1 3.482 -6.764 3.512 1.00 0.00 H HETATM 248 HA1 UNL 1 5.126 -7.070 4.178 1.00 0.00 H HETATM 249 HA2 UNL 1 4.405 -8.235 2.956 1.00 0.00 H HETATM 250 HA3 UNL 1 6.983 -3.118 0.976 1.00 0.00 H HETATM 251 HA4 UNL 1 4.938 -1.790 2.845 1.00 0.00 H HETATM 252 HA5 UNL 1 7.827 -1.363 2.402 1.00 0.00 H HETATM 253 HA6 UNL 1 5.592 -3.726 3.836 1.00 0.00 H HETATM 254 HA7 UNL 1 8.525 -2.746 3.645 1.00 0.00 H HETATM 255 HA8 UNL 1 8.056 -4.258 4.587 1.00 0.00 H HETATM 256 HA9 UNL 1 7.619 -5.285 2.712 1.00 0.00 H HETATM 257 HB0 UNL 1 4.094 -5.050 5.076 1.00 0.00 H HETATM 258 HB1 UNL 1 3.639 -0.801 4.574 1.00 0.00 H HETATM 259 HB2 UNL 1 5.387 -0.292 4.596 1.00 0.00 H HETATM 260 HB3 UNL 1 3.459 0.992 5.905 1.00 0.00 H HETATM 261 HB4 UNL 1 5.105 2.063 6.493 1.00 0.00 H HETATM 262 HB5 UNL 1 4.490 0.560 8.412 1.00 0.00 H HETATM 263 HB6 UNL 1 1.962 0.041 6.954 1.00 0.00 H HETATM 264 HB7 UNL 1 -0.114 -0.288 9.511 1.00 0.00 H HETATM 265 HB8 UNL 1 0.051 0.825 8.022 1.00 0.00 H HETATM 266 HB9 UNL 1 0.259 1.435 9.760 1.00 0.00 H HETATM 267 HC0 UNL 1 3.680 -2.240 7.814 1.00 0.00 H HETATM 268 HC1 UNL 1 4.388 -1.200 9.970 1.00 0.00 H HETATM 269 HC2 UNL 1 6.795 -0.742 8.608 1.00 0.00 H HETATM 270 HC3 UNL 1 4.243 -3.598 9.474 1.00 0.00 H HETATM 271 HC4 UNL 1 4.699 -3.048 11.501 1.00 0.00 H HETATM 272 HC5 UNL 1 7.268 -3.763 9.146 1.00 0.00 H HETATM 273 HC6 UNL 1 6.110 -3.744 7.788 1.00 0.00 H HETATM 274 HC7 UNL 1 4.872 -5.320 8.884 1.00 0.00 H HETATM 275 HC8 UNL 1 2.652 -0.870 -3.061 1.00 0.00 H HETATM 276 HC9 UNL 1 4.010 -2.094 -4.255 1.00 0.00 H HETATM 277 HD0 UNL 1 -2.043 -1.883 -1.986 1.00 0.00 H HETATM 278 HD1 UNL 1 -2.747 -3.755 -2.122 1.00 0.00 H HETATM 279 HD2 UNL 1 -3.688 -1.795 -4.359 1.00 0.00 H HETATM 280 HD3 UNL 1 -4.331 -0.102 -3.325 1.00 0.00 H HETATM 281 HD4 UNL 1 -4.748 3.426 -6.691 1.00 0.00 H HETATM 282 HD5 UNL 1 -3.195 3.898 -8.998 1.00 0.00 H HETATM 283 HD6 UNL 1 -1.869 4.107 -7.412 1.00 0.00 H HETATM 284 HD7 UNL 1 -2.099 3.642 -5.757 1.00 0.00 H HETATM 285 HD8 UNL 1 -3.103 5.975 -7.438 1.00 0.00 H HETATM 286 HD9 UNL 1 -2.140 6.003 -5.915 1.00 0.00 H HETATM 287 HE0 UNL 1 -5.192 5.626 -6.163 1.00 0.00 H HETATM 288 HE1 UNL 1 -4.256 6.997 -5.597 1.00 0.00 H HETATM 289 HE2 UNL 1 -3.652 6.056 -3.529 1.00 0.00 H HETATM 290 HE3 UNL 1 -5.395 5.863 -3.853 1.00 0.00 H HETATM 291 HE4 UNL 1 -3.371 3.585 -4.011 1.00 0.00 H HETATM 292 HE5 UNL 1 -5.123 3.425 -4.306 1.00 0.00 H HETATM 293 HE6 UNL 1 -5.565 4.345 -2.023 1.00 0.00 H HETATM 294 HE7 UNL 1 -3.821 4.516 -1.737 1.00 0.00 H HETATM 295 HE8 UNL 1 -5.295 1.877 -2.252 1.00 0.00 H HETATM 296 HE9 UNL 1 -3.511 2.083 -1.849 1.00 0.00 H HETATM 297 HF0 UNL 1 -5.899 2.982 -0.220 1.00 0.00 H HETATM 298 HF1 UNL 1 -4.170 3.366 0.208 1.00 0.00 H HETATM 299 HF2 UNL 1 -5.085 1.383 1.517 1.00 0.00 H HETATM 300 HF3 UNL 1 -5.374 0.504 -0.048 1.00 0.00 H HETATM 301 HF4 UNL 1 -2.735 1.530 1.066 1.00 0.00 H HETATM 302 HF5 UNL 1 -2.898 0.612 -0.465 1.00 0.00 H HETATM 303 HF6 UNL 1 -2.329 -0.840 1.554 1.00 0.00 H HETATM 304 HF7 UNL 1 -3.770 -0.208 2.341 1.00 0.00 H HETATM 305 HF8 UNL 1 -5.231 -1.376 0.801 1.00 0.00 H HETATM 306 HF9 UNL 1 -3.792 -2.044 -0.122 1.00 0.00 H HETATM 307 HG0 UNL 1 -4.300 -2.354 2.867 1.00 0.00 H HETATM 308 HG1 UNL 1 -2.924 -3.038 1.939 1.00 0.00 H HETATM 309 HG2 UNL 1 -4.486 -4.383 0.491 1.00 0.00 H HETATM 310 HG3 UNL 1 -5.873 -3.789 1.427 1.00 0.00 H HETATM 311 HG4 UNL 1 -3.423 -5.072 2.693 1.00 0.00 H HETATM 312 HG5 UNL 1 -4.978 -5.969 2.220 1.00 0.00 H HETATM 313 HG6 UNL 1 -4.970 -4.646 3.501 1.00 0.00 H CONECT 1 2 148 149 150 CONECT 2 3 151 152 CONECT 3 4 153 154 CONECT 4 5 155 156 CONECT 5 6 157 158 CONECT 6 7 159 160 CONECT 7 8 161 162 CONECT 8 9 163 164 CONECT 9 10 10 165 CONECT 10 11 166 CONECT 11 12 167 168 CONECT 12 13 169 170 CONECT 13 14 171 172 CONECT 14 15 173 174 CONECT 15 16 175 176 CONECT 16 17 177 178 CONECT 17 18 179 180 CONECT 18 19 19 20 CONECT 20 21 181 CONECT 21 22 131 182 CONECT 22 23 183 184 CONECT 23 24 CONECT 24 25 129 185 CONECT 25 26 CONECT 26 27 29 186 CONECT 27 28 187 188 CONECT 28 189 CONECT 29 30 127 190 CONECT 30 31 CONECT 31 32 125 191 CONECT 32 33 CONECT 33 34 36 192 CONECT 34 35 193 194 CONECT 35 195 CONECT 36 37 83 196 CONECT 37 38 CONECT 38 39 78 197 CONECT 39 40 CONECT 40 41 43 198 CONECT 41 42 199 200 CONECT 42 201 CONECT 43 44 45 202 CONECT 44 203 CONECT 45 46 78 204 CONECT 46 47 CONECT 47 48 76 205 CONECT 48 49 CONECT 49 50 52 206 CONECT 50 51 207 208 CONECT 51 209 CONECT 52 53 54 210 CONECT 53 211 CONECT 54 55 76 212 CONECT 55 56 CONECT 56 57 60 75 CONECT 57 58 58 59 CONECT 59 213 CONECT 60 61 214 215 CONECT 61 62 63 216 CONECT 62 217 CONECT 63 64 68 218 CONECT 64 65 219 CONECT 65 66 67 67 CONECT 66 220 221 222 CONECT 68 69 75 223 CONECT 69 70 71 224 CONECT 70 225 CONECT 71 72 73 226 CONECT 72 227 CONECT 73 74 228 229 CONECT 74 230 CONECT 76 77 231 CONECT 77 232 CONECT 78 79 233 CONECT 79 80 234 235 CONECT 80 81 82 82 CONECT 81 236 237 238 CONECT 83 84 125 239 CONECT 84 85 CONECT 85 86 89 124 CONECT 86 87 87 88 CONECT 88 240 CONECT 89 90 241 242 CONECT 90 91 92 243 CONECT 91 244 CONECT 92 93 97 245 CONECT 93 94 246 CONECT 94 95 96 96 CONECT 95 247 248 249 CONECT 97 98 124 250 CONECT 98 99 100 251 CONECT 99 252 CONECT 100 101 103 253 CONECT 101 102 254 255 CONECT 102 256 CONECT 103 104 CONECT 104 105 108 123 CONECT 105 106 106 107 CONECT 107 257 CONECT 108 109 258 259 CONECT 109 110 111 260 CONECT 110 261 CONECT 111 112 116 262 CONECT 112 113 263 CONECT 113 114 115 115 CONECT 114 264 265 266 CONECT 116 117 123 267 CONECT 117 118 119 268 CONECT 118 269 CONECT 119 120 121 270 CONECT 120 271 CONECT 121 122 272 273 CONECT 122 274 CONECT 125 126 275 CONECT 126 276 CONECT 127 128 129 277 CONECT 128 278 CONECT 129 130 279 CONECT 130 280 CONECT 131 132 133 281 CONECT 132 282 CONECT 133 134 283 284 CONECT 134 135 285 286 CONECT 135 136 287 288 CONECT 136 137 289 290 CONECT 137 138 291 292 CONECT 138 139 293 294 CONECT 139 140 295 296 CONECT 140 141 297 298 CONECT 141 142 299 300 CONECT 142 143 301 302 CONECT 143 144 303 304 CONECT 144 145 305 306 CONECT 145 146 307 308 CONECT 146 147 309 310 CONECT 147 311 312 313 END SMILES for HMDB0011967 (Ganglioside GT1b (d18:0/18:1(9Z)))CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC INCHI for HMDB0011967 (Ganglioside GT1b (d18:0/18:1(9Z)))InChI=1S/C96H166N4O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-66(118)100-54(55(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)48-134-88-76(125)75(124)80(64(46-106)137-88)140-90-78(127)86(147-96(93(132)133)40-58(115)69(99-52(6)111)84(145-96)74(123)63(45-105)142-94(91(128)129)38-56(113)67(97-50(4)109)82(143-94)70(119)59(116)41-101)81(65(47-107)138-90)141-87-53(37-49(3)108)79(72(121)61(43-103)135-87)139-89-77(126)85(73(122)62(44-104)136-89)146-95(92(130)131)39-57(114)68(98-51(5)110)83(144-95)71(120)60(117)42-102/h21-22,53-65,67-90,101-107,112-117,119-127H,7-20,23-48H2,1-6H3,(H,97,109)(H,98,110)(H,99,111)(H,100,118)(H,128,129)(H,130,131)(H,132,133)/b22-21-/t53-,54+,55-,56+,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?,84?,85+,86-,87+,88-,89+,90+,94-,95+,96+/m1/s1 3D Structure for HMDB0011967 (Ganglioside GT1b (d18:0/18:1(9Z))) | 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| Synonyms |
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| Chemical Formula | C96H166N4O47 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2128.3438 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2127.072238566 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-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}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-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}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C96H166N4O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-66(118)100-54(55(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)48-134-88-76(125)75(124)80(64(46-106)137-88)140-90-78(127)86(147-96(93(132)133)40-58(115)69(99-52(6)111)84(145-96)74(123)63(45-105)142-94(91(128)129)38-56(113)67(97-50(4)109)82(143-94)70(119)59(116)41-101)81(65(47-107)138-90)141-87-53(37-49(3)108)79(72(121)61(43-103)135-87)139-89-77(126)85(73(122)62(44-104)136-89)146-95(92(130)131)39-57(114)68(98-51(5)110)83(144-95)71(120)60(117)42-102/h21-22,53-65,67-90,101-107,112-117,119-127H,7-20,23-48H2,1-6H3,(H,97,109)(H,98,110)(H,99,111)(H,100,118)(H,128,129)(H,130,131)(H,132,133)/b22-21-/t53-,54+,55-,56+,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?,84?,85+,86-,87+,88-,89+,90+,94-,95+,96+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YLQHPBOIJMZMMH-FFONIJNOSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | 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 | FDB028636 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 53481243 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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.