Showing metabocard for Ganglioside GT1b (d18:1/23:0) (HMDB0011986)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:20:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:07 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0011986 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GT1b (d18:1/23:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GT1b (d18:1/23:0) 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 GT1b (d18:1/23:0) 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 HMDB0011986 (Ganglioside GT1b (d18:1/23:0))
Mrv0541 02241203012D
152158 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
16.6754 -9.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3851 -9.2837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1043 -9.6879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8140 -9.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5332 -9.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2428 -9.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9621 -9.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6717 -9.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3909 -9.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1005 -9.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8198 -9.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5294 -9.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2487 -9.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9583 -9.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6776 -9.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3871 -9.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1064 -9.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1139 -10.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3754 -8.4587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.8161 -9.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9491 -8.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2344 -8.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5201 -8.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8055 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0912 -8.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3765 -8.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6623 -8.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9476 -8.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2333 -8.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5186 -8.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8044 -8.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0897 -8.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0893 -7.2209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6634 -8.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3780 -8.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0923 -8.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8070 -8.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5213 -8.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2359 -8.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9502 -8.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6649 -8.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.3791 -8.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0938 -8.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8081 -8.0382 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
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54 53 1 1 0 0 0
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54 55 1 0 0 0 0
54 59 1 0 0 0 0
55 56 1 0 0 0 0
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56 57 1 0 0 0 0
56 62 1 1 0 0 0
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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
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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 2 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 1 0 0 0 0
139138 1 0 0 0 0
140139 1 0 0 0 0
127140 1 0 0 0 0
141140 2 0 0 0 0
142129 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 1 0 0 0 0
148147 1 0 0 0 0
149148 1 0 0 0 0
150149 1 0 0 0 0
151150 1 0 0 0 0
152151 1 0 0 0 0
M END
3D MOL for HMDB0011986 (Ganglioside GT1b (d18:1/23:0))HMDB0011986
RDKit 3D
Ganglioside GT1b (d18:1/23:0)
328334 0 0 0 0 0 0 0 0999 V2000
-10.0736 3.4412 3.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8032 2.6100 3.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5882 3.4893 3.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2839 2.7240 3.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1783 3.7209 3.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8194 3.0938 3.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7320 4.1083 2.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3779 3.4775 3.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2602 4.4440 2.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9968 3.6320 2.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2555 4.3152 2.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3973 3.3060 2.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7080 3.7374 1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6614 4.0573 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3493 3.3457 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3523 3.6178 -1.9193 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3503 4.5528 -2.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6917 4.1546 -2.3376 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8140 4.7534 -3.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7846 3.9023 -4.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6772 3.2266 -5.1275 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6716 1.8967 -4.9654 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2726 0.9790 -5.8269 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4147 0.0733 -6.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4238 0.7936 -6.9508 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3316 1.3192 -6.9532 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0343 0.8697 -6.7483 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5947 -0.1708 -7.4677 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3328 -0.1409 -7.9909 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3527 -0.5551 -7.0985 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1618 0.5228 -6.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 0.1813 -5.1087 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6110 -1.9302 -6.5048 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4163 -2.2807 -5.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1628 -3.3255 -6.0837 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5032 -2.9982 -6.2703 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0431 -3.9324 -7.1467 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3873 -3.4219 -7.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9871 -4.3167 -8.5264 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1732 -5.2465 -6.4152 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5685 -5.3630 -6.1423 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4394 -5.2348 -5.1153 C 0 0 2 0 0 0 0 0 0 0 0 0
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152328 1 0
M END
3D SDF for HMDB0011986 (Ganglioside GT1b (d18:1/23:0))
Mrv0541 02241203012D
152158 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
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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
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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
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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
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8.4327 -12.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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26.6634 -8.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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100103 1 1 0 0 0
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105107 1 0 0 0 0
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110109 1 0 0 0 0
111110 1 0 0 0 0
112111 1 0 0 0 0
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114113 1 0 0 0 0
115114 1 0 0 0 0
116115 1 0 0 0 0
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128125 1 0 0 0 0
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131130 1 0 0 0 0
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134133 1 0 0 0 0
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142129 1 0 0 0 0
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145144 1 0 0 0 0
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147146 1 0 0 0 0
148147 1 0 0 0 0
149148 1 0 0 0 0
150149 1 0 0 0 0
151150 1 0 0 0 0
152151 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0011986
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]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)[C@H](O)\C=C\CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C101H176N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-71(123)105-59(60(117)40-38-36-34-32-30-28-20-18-16-14-12-10-8-2)53-139-93-81(130)80(129)85(69(51-111)142-93)145-95-83(132)91(152-101(98(137)138)45-63(120)74(104-57(6)116)89(150-101)79(128)68(50-110)147-99(96(133)134)43-61(118)72(102-55(4)114)87(148-99)75(124)64(121)46-106)86(70(52-112)143-95)146-92-58(42-54(3)113)84(77(126)66(48-108)140-92)144-94-82(131)90(78(127)67(49-109)141-94)151-100(97(135)136)44-62(119)73(103-56(5)115)88(149-100)76(125)65(122)47-107/h38,40,58-70,72-95,106-112,117-122,124-132H,7-37,39,41-53H2,1-6H3,(H,102,114)(H,103,115)(H,104,116)(H,105,123)(H,133,134)(H,135,136)(H,137,138)/b40-38+/t58-,59+,60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,72-,73-,74-,75-,76-,77+,78+,79-,80-,81-,82-,83-,84-,85-,86+,87?,88?,89?,90+,91-,92+,93-,94+,95+,99-,100+,101+/m1/s1
> <INCHI_KEY>
ONLYZEZBRLMNJW-LLIMLVEQSA-N
> <FORMULA>
C101H176N4O47
> <MOLECULAR_WEIGHT>
2198.4767
> <EXACT_MASS>
2197.150488886
> <JCHEM_ACCEPTOR_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
237.38362442290781
> <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,4E)-3-hydroxy-2-tricosanamidooctadec-4-en-1-yl]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>
1.21
> <JCHEM_LOGP>
0.4160337299999968
> <ALOGPS_LOGS>
-3.77
> <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>
-3.9476121977780165
> <JCHEM_POLAR_SURFACE_AREA>
819.6500000000005
> <JCHEM_REFRACTIVITY>
521.3797999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
72
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.75e-01 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,4E)-3-hydroxy-2-tricosanamidooctadec-4-en-1-yl]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 HMDB0011986 (Ganglioside GT1b (d18:1/23:0))HMDB0011986
RDKit 3D
Ganglioside GT1b (d18:1/23:0)
328334 0 0 0 0 0 0 0 0999 V2000
-10.0736 3.4412 3.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3779 3.4775 3.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7162 -4.3021 3.2553 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0023 -5.3315 4.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9672 -3.5044 3.1081 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9651 -2.4443 4.0977 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9409 -2.3144 5.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8851 -3.1335 5.2271 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1398 -2.8894 1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6747 -2.8341 1.4996 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0779 -4.1751 1.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5649 -0.9143 0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3036 -2.5362 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2353 -1.9787 0.5390 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6537 -3.6169 0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0829 -4.6877 -1.8466 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.6308 -1.9836 -3.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3219 -2.0205 -2.3619 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2565 -2.5226 -4.5104 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3365 -2.5885 -3.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0192 -3.9886 -1.1935 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8544 -1.8319 -0.7903 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8012 -2.0800 0.3227 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2890 -2.5392 1.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2239 -2.8155 2.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0662 -2.7327 1.7662 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.4964 0.6753 -0.7672 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5999 0.7016 0.5955 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1190 1.1130 -1.2072 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8239 0.6286 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7340 2.8101 -2.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2360 1.6849 -2.2768 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5351 3.5366 -3.4447 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5279 3.2763 -3.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0468 4.1194 -4.2834 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0853 4.3128 -5.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8751 6.5719 -5.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.7551 3.1824 -2.0655 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3612 3.1161 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0356 3.8851 0.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.0616 1.3795 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1269 0.3986 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.1600 0.2048 3.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6560 -0.8632 4.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0048 -0.3635 5.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8426 0.5348 5.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0226 0.9361 6.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3634 -0.3203 7.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5372 -0.9883 6.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4676 -0.1370 5.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3287 0.2222 6.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 -1.0222 6.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3537 -0.7337 7.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4122 -2.0238 8.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6320 -1.8009 8.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3611 -3.1104 9.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5940 -2.8939 9.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3799 -4.1908 10.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5769 -3.8449 10.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4500 -5.0451 11.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0742 4.0535 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7708 1.9964 4.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5215 3.0824 3.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6438 1.3663 7.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0011986 (Ganglioside GT1b (d18:1/23:0))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 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 31.127 -18.115 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 32.452 -17.330 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 33.795 -18.084 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 35.119 -17.299 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 36.462 -18.053 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 37.787 -17.267 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 39.129 -18.022 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 40.454 -17.236 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 41.796 -17.991 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 43.121 -17.205 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 44.464 -17.960 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 45.788 -17.174 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 47.131 -17.928 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 48.455 -17.143 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 49.798 -17.897 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 51.123 -17.112 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 52.465 -17.866 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 33.813 -19.624 0.000 0.00 0.00 O+0 HETATM 127 N UNK 0 32.434 -15.790 0.000 0.00 0.00 N+0 HETATM 128 C UNK 0 53.790 -17.081 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 48.438 -15.782 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 47.104 -15.012 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 45.771 -15.783 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 44.437 -15.014 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 43.104 -15.785 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 41.769 -15.015 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 40.436 -15.786 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 39.102 -15.017 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 37.769 -15.787 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 36.435 -15.018 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 35.102 -15.788 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 33.767 -15.019 0.000 0.00 0.00 C+0 HETATM 141 O UNK 0 33.767 -13.479 0.000 0.00 0.00 O+0 HETATM 142 C UNK 0 49.772 -15.011 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 51.106 -15.781 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 52.439 -15.010 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 53.773 -15.779 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 55.106 -15.009 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 56.440 -15.778 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 57.774 -15.007 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 59.108 -15.777 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 60.441 -15.006 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 61.775 -15.775 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 63.108 -15.005 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 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 127 110 140 CONECT 128 125 CONECT 129 130 142 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 140 139 127 141 CONECT 141 140 CONECT 142 129 143 CONECT 143 142 144 CONECT 144 143 145 CONECT 145 144 146 CONECT 146 145 147 CONECT 147 146 148 CONECT 148 147 149 CONECT 149 148 150 CONECT 150 149 151 CONECT 151 150 152 CONECT 152 151 MASTER 0 0 0 0 0 0 0 0 152 0 316 0 END 3D PDB for HMDB0011986 (Ganglioside GT1b (d18:1/23:0))COMPND HMDB0011986 HETATM 1 C1 UNL 1 -10.074 3.441 3.515 1.00 0.00 C HETATM 2 C2 UNL 1 -8.803 2.610 3.614 1.00 0.00 C HETATM 3 C3 UNL 1 -7.588 3.489 3.419 1.00 0.00 C HETATM 4 C4 UNL 1 -6.284 2.724 3.517 1.00 0.00 C HETATM 5 C5 UNL 1 -5.178 3.721 3.254 1.00 0.00 C HETATM 6 C6 UNL 1 -3.819 3.094 3.325 1.00 0.00 C HETATM 7 C7 UNL 1 -2.732 4.108 2.999 1.00 0.00 C HETATM 8 C8 UNL 1 -1.378 3.477 3.063 1.00 0.00 C HETATM 9 C9 UNL 1 -0.260 4.444 2.648 1.00 0.00 C HETATM 10 C10 UNL 1 0.997 3.632 2.740 1.00 0.00 C HETATM 11 C11 UNL 1 2.255 4.315 2.275 1.00 0.00 C HETATM 12 C12 UNL 1 3.397 3.306 2.436 1.00 0.00 C HETATM 13 C13 UNL 1 4.708 3.737 1.917 1.00 0.00 C HETATM 14 C14 UNL 1 4.661 4.057 0.445 1.00 0.00 C HETATM 15 C15 UNL 1 5.349 3.346 -0.429 1.00 0.00 C HETATM 16 C16 UNL 1 5.352 3.618 -1.919 1.00 0.00 C HETATM 17 O1 UNL 1 4.350 4.553 -2.120 1.00 0.00 O HETATM 18 C17 UNL 1 6.692 4.155 -2.338 1.00 0.00 C HETATM 19 C18 UNL 1 6.814 4.753 -3.685 1.00 0.00 C HETATM 20 O2 UNL 1 6.785 3.902 -4.715 1.00 0.00 O HETATM 21 C19 UNL 1 5.677 3.227 -5.128 1.00 0.00 C HETATM 22 O3 UNL 1 5.672 1.897 -4.965 1.00 0.00 O HETATM 23 C20 UNL 1 5.273 0.979 -5.827 1.00 0.00 C HETATM 24 C21 UNL 1 6.415 0.073 -6.314 1.00 0.00 C HETATM 25 O4 UNL 1 7.424 0.794 -6.951 1.00 0.00 O HETATM 26 C22 UNL 1 4.332 1.319 -6.953 1.00 0.00 C HETATM 27 O5 UNL 1 3.034 0.870 -6.748 1.00 0.00 O HETATM 28 C23 UNL 1 2.595 -0.171 -7.468 1.00 0.00 C HETATM 29 O6 UNL 1 1.333 -0.141 -7.991 1.00 0.00 O HETATM 30 C24 UNL 1 0.353 -0.555 -7.098 1.00 0.00 C HETATM 31 C25 UNL 1 0.162 0.523 -6.073 1.00 0.00 C HETATM 32 O7 UNL 1 -0.783 0.181 -5.109 1.00 0.00 O HETATM 33 C26 UNL 1 0.611 -1.930 -6.505 1.00 0.00 C HETATM 34 O8 UNL 1 -0.416 -2.281 -5.625 1.00 0.00 O HETATM 35 C27 UNL 1 -1.163 -3.326 -6.084 1.00 0.00 C HETATM 36 O9 UNL 1 -2.503 -2.998 -6.270 1.00 0.00 O HETATM 37 C28 UNL 1 -3.043 -3.932 -7.147 1.00 0.00 C HETATM 38 C29 UNL 1 -4.387 -3.422 -7.652 1.00 0.00 C HETATM 39 O10 UNL 1 -4.987 -4.317 -8.526 1.00 0.00 O HETATM 40 C30 UNL 1 -3.173 -5.246 -6.415 1.00 0.00 C HETATM 41 O11 UNL 1 -4.569 -5.363 -6.142 1.00 0.00 O HETATM 42 C31 UNL 1 -2.439 -5.235 -5.115 1.00 0.00 C HETATM 43 O12 UNL 1 -3.285 -4.675 -4.154 1.00 0.00 O HETATM 44 C32 UNL 1 -3.542 -5.474 -3.076 1.00 0.00 C HETATM 45 O13 UNL 1 -4.888 -5.773 -2.849 1.00 0.00 O HETATM 46 C33 UNL 1 -4.902 -6.892 -1.994 1.00 0.00 C HETATM 47 C34 UNL 1 -6.291 -7.085 -1.444 1.00 0.00 C HETATM 48 O14 UNL 1 -6.282 -8.202 -0.577 1.00 0.00 O HETATM 49 C35 UNL 1 -3.946 -6.680 -0.840 1.00 0.00 C HETATM 50 O15 UNL 1 -4.312 -7.292 0.311 1.00 0.00 O HETATM 51 C36 UNL 1 -3.801 -5.153 -0.583 1.00 0.00 C HETATM 52 O16 UNL 1 -5.035 -4.623 -0.396 1.00 0.00 O HETATM 53 C37 UNL 1 -5.304 -4.030 0.836 1.00 0.00 C HETATM 54 C38 UNL 1 -4.471 -2.804 1.055 1.00 0.00 C HETATM 55 O17 UNL 1 -4.449 -2.203 2.156 1.00 0.00 O HETATM 56 O18 UNL 1 -3.673 -2.245 0.062 1.00 0.00 O HETATM 57 C39 UNL 1 -5.244 -4.961 2.004 1.00 0.00 C HETATM 58 C40 UNL 1 -5.716 -4.302 3.255 1.00 0.00 C HETATM 59 O19 UNL 1 -6.002 -5.332 4.202 1.00 0.00 O HETATM 60 C41 UNL 1 -6.967 -3.504 3.108 1.00 0.00 C HETATM 61 N1 UNL 1 -6.965 -2.444 4.098 1.00 0.00 N HETATM 62 C42 UNL 1 -7.941 -2.314 5.130 1.00 0.00 C HETATM 63 C43 UNL 1 -7.880 -1.214 6.130 1.00 0.00 C HETATM 64 O20 UNL 1 -8.885 -3.133 5.227 1.00 0.00 O HETATM 65 C44 UNL 1 -7.140 -2.889 1.749 1.00 0.00 C HETATM 66 C45 UNL 1 -8.675 -2.834 1.500 1.00 0.00 C HETATM 67 O21 UNL 1 -9.078 -4.175 1.482 1.00 0.00 O HETATM 68 C46 UNL 1 -8.915 -2.247 0.125 1.00 0.00 C HETATM 69 O22 UNL 1 -8.565 -0.914 0.193 1.00 0.00 O HETATM 70 C47 UNL 1 -10.304 -2.536 -0.315 1.00 0.00 C HETATM 71 O23 UNL 1 -11.235 -1.979 0.539 1.00 0.00 O HETATM 72 O24 UNL 1 -6.654 -3.617 0.701 1.00 0.00 O HETATM 73 C48 UNL 1 -3.083 -4.688 -1.847 1.00 0.00 C HETATM 74 O25 UNL 1 -1.736 -5.082 -1.675 1.00 0.00 O HETATM 75 C49 UNL 1 -1.075 -4.553 -5.175 1.00 0.00 C HETATM 76 C50 UNL 1 -0.095 -5.533 -5.765 1.00 0.00 C HETATM 77 C51 UNL 1 0.143 -6.759 -5.016 1.00 0.00 C HETATM 78 C52 UNL 1 1.046 -7.771 -5.634 1.00 0.00 C HETATM 79 O26 UNL 1 -0.338 -6.992 -3.946 1.00 0.00 O HETATM 80 C53 UNL 1 1.963 -1.930 -5.851 1.00 0.00 C HETATM 81 O27 UNL 1 1.907 -1.114 -4.796 1.00 0.00 O HETATM 82 C54 UNL 1 2.259 -1.444 -3.540 1.00 0.00 C HETATM 83 C55 UNL 1 3.631 -1.984 -3.404 1.00 0.00 C HETATM 84 O28 UNL 1 4.322 -2.021 -2.362 1.00 0.00 O HETATM 85 O29 UNL 1 4.257 -2.523 -4.510 1.00 0.00 O HETATM 86 C56 UNL 1 1.337 -2.588 -3.064 1.00 0.00 C HETATM 87 C57 UNL 1 1.904 -2.997 -1.740 1.00 0.00 C HETATM 88 O30 UNL 1 1.019 -3.989 -1.193 1.00 0.00 O HETATM 89 C58 UNL 1 1.854 -1.832 -0.790 1.00 0.00 C HETATM 90 N2 UNL 1 2.801 -2.080 0.323 1.00 0.00 N HETATM 91 C59 UNL 1 2.289 -2.539 1.558 1.00 0.00 C HETATM 92 C60 UNL 1 3.224 -2.816 2.684 1.00 0.00 C HETATM 93 O31 UNL 1 1.066 -2.733 1.766 1.00 0.00 O HETATM 94 C61 UNL 1 2.119 -0.530 -1.406 1.00 0.00 C HETATM 95 C62 UNL 1 1.496 0.675 -0.767 1.00 0.00 C HETATM 96 O32 UNL 1 1.600 0.702 0.595 1.00 0.00 O HETATM 97 C63 UNL 1 0.119 1.113 -1.207 1.00 0.00 C HETATM 98 C64 UNL 1 -0.824 0.629 -0.048 1.00 0.00 C HETATM 99 O33 UNL 1 -1.126 -0.681 -0.087 1.00 0.00 O HETATM 100 O34 UNL 1 0.058 2.495 -0.967 1.00 0.00 O HETATM 101 C65 UNL 1 -0.467 3.256 -2.003 1.00 0.00 C HETATM 102 C66 UNL 1 -1.734 2.810 -2.561 1.00 0.00 C HETATM 103 O35 UNL 1 -2.236 1.685 -2.277 1.00 0.00 O HETATM 104 O36 UNL 1 -2.535 3.537 -3.445 1.00 0.00 O HETATM 105 C67 UNL 1 0.528 3.276 -3.184 1.00 0.00 C HETATM 106 C68 UNL 1 0.047 4.119 -4.283 1.00 0.00 C HETATM 107 O37 UNL 1 1.085 4.313 -5.216 1.00 0.00 O HETATM 108 C69 UNL 1 -0.314 5.513 -3.751 1.00 0.00 C HETATM 109 N3 UNL 1 -1.306 6.020 -4.729 1.00 0.00 N HETATM 110 C70 UNL 1 -0.875 6.572 -5.945 1.00 0.00 C HETATM 111 C71 UNL 1 -1.867 7.070 -6.914 1.00 0.00 C HETATM 112 O38 UNL 1 0.338 6.642 -6.212 1.00 0.00 O HETATM 113 C72 UNL 1 -0.881 5.531 -2.406 1.00 0.00 C HETATM 114 C73 UNL 1 -0.498 6.833 -1.676 1.00 0.00 C HETATM 115 O39 UNL 1 -1.132 6.758 -0.381 1.00 0.00 O HETATM 116 C74 UNL 1 -1.070 8.064 -2.275 1.00 0.00 C HETATM 117 O40 UNL 1 -0.543 8.389 -3.499 1.00 0.00 O HETATM 118 C75 UNL 1 -0.974 9.256 -1.339 1.00 0.00 C HETATM 119 O41 UNL 1 0.359 9.623 -1.174 1.00 0.00 O HETATM 120 O42 UNL 1 -0.433 4.550 -1.527 1.00 0.00 O HETATM 121 O43 UNL 1 2.019 -0.352 -2.752 1.00 0.00 O HETATM 122 C76 UNL 1 2.908 -1.575 -6.974 1.00 0.00 C HETATM 123 O44 UNL 1 2.502 -2.488 -8.015 1.00 0.00 O HETATM 124 C77 UNL 1 4.232 2.803 -7.106 1.00 0.00 C HETATM 125 O45 UNL 1 3.940 3.171 -8.424 1.00 0.00 O HETATM 126 C78 UNL 1 5.378 3.583 -6.590 1.00 0.00 C HETATM 127 O46 UNL 1 4.936 4.935 -6.508 1.00 0.00 O HETATM 128 N4 UNL 1 7.755 3.182 -2.066 1.00 0.00 N HETATM 129 C79 UNL 1 8.361 3.116 -0.819 1.00 0.00 C HETATM 130 O47 UNL 1 8.036 3.885 0.117 1.00 0.00 O HETATM 131 C80 UNL 1 9.422 2.115 -0.506 1.00 0.00 C HETATM 132 C81 UNL 1 9.062 1.380 0.772 1.00 0.00 C HETATM 133 C82 UNL 1 10.127 0.399 1.192 1.00 0.00 C HETATM 134 C83 UNL 1 9.674 -0.500 2.280 1.00 0.00 C HETATM 135 C84 UNL 1 9.160 0.205 3.529 1.00 0.00 C HETATM 136 C85 UNL 1 8.656 -0.863 4.480 1.00 0.00 C HETATM 137 C86 UNL 1 8.005 -0.363 5.730 1.00 0.00 C HETATM 138 C87 UNL 1 6.843 0.535 5.442 1.00 0.00 C HETATM 139 C88 UNL 1 6.023 0.936 6.633 1.00 0.00 C HETATM 140 C89 UNL 1 5.363 -0.320 7.248 1.00 0.00 C HETATM 141 C90 UNL 1 4.537 -0.988 6.153 1.00 0.00 C HETATM 142 C91 UNL 1 3.468 -0.137 5.600 1.00 0.00 C HETATM 143 C92 UNL 1 2.329 0.222 6.512 1.00 0.00 C HETATM 144 C93 UNL 1 1.542 -1.022 6.904 1.00 0.00 C HETATM 145 C94 UNL 1 0.354 -0.734 7.770 1.00 0.00 C HETATM 146 C95 UNL 1 -0.412 -2.024 8.048 1.00 0.00 C HETATM 147 C96 UNL 1 -1.632 -1.801 8.891 1.00 0.00 C HETATM 148 C97 UNL 1 -2.361 -3.110 9.084 1.00 0.00 C HETATM 149 C98 UNL 1 -3.594 -2.894 9.917 1.00 0.00 C HETATM 150 C99 UNL 1 -4.380 -4.191 10.121 1.00 0.00 C HETATM 151 CA0 UNL 1 -5.577 -3.845 10.959 1.00 0.00 C HETATM 152 CA1 UNL 1 -6.450 -5.045 11.257 1.00 0.00 C HETATM 153 H1 UNL 1 -10.970 2.826 3.542 1.00 0.00 H HETATM 154 H2 UNL 1 -10.074 4.053 2.592 1.00 0.00 H HETATM 155 H3 UNL 1 -10.132 4.146 4.374 1.00 0.00 H HETATM 156 H4 UNL 1 -8.771 1.996 4.510 1.00 0.00 H HETATM 157 H5 UNL 1 -8.846 1.921 2.731 1.00 0.00 H HETATM 158 H6 UNL 1 -7.646 4.246 4.264 1.00 0.00 H HETATM 159 H7 UNL 1 -7.669 4.086 2.490 1.00 0.00 H HETATM 160 H8 UNL 1 -6.219 2.320 4.556 1.00 0.00 H HETATM 161 H9 UNL 1 -6.255 1.849 2.860 1.00 0.00 H HETATM 162 H10 UNL 1 -5.397 4.251 2.317 1.00 0.00 H HETATM 163 H11 UNL 1 -5.246 4.477 4.084 1.00 0.00 H HETATM 164 H12 UNL 1 -3.660 2.773 4.387 1.00 0.00 H HETATM 165 H13 UNL 1 -3.716 2.167 2.727 1.00 0.00 H HETATM 166 H14 UNL 1 -2.778 4.885 3.817 1.00 0.00 H HETATM 167 H15 UNL 1 -2.952 4.662 2.074 1.00 0.00 H HETATM 168 H16 UNL 1 -1.161 3.174 4.104 1.00 0.00 H HETATM 169 H17 UNL 1 -1.260 2.594 2.432 1.00 0.00 H HETATM 170 H18 UNL 1 -0.198 5.237 3.451 1.00 0.00 H HETATM 171 H19 UNL 1 -0.445 4.885 1.672 1.00 0.00 H HETATM 172 H20 UNL 1 0.829 2.663 2.258 1.00 0.00 H HETATM 173 H21 UNL 1 1.121 3.399 3.842 1.00 0.00 H HETATM 174 H22 UNL 1 2.210 4.756 1.280 1.00 0.00 H HETATM 175 H23 UNL 1 2.477 5.131 3.010 1.00 0.00 H HETATM 176 H24 UNL 1 3.521 3.082 3.544 1.00 0.00 H HETATM 177 H25 UNL 1 3.078 2.363 1.994 1.00 0.00 H HETATM 178 H26 UNL 1 5.112 4.603 2.493 1.00 0.00 H HETATM 179 H27 UNL 1 5.474 2.937 2.032 1.00 0.00 H HETATM 180 H28 UNL 1 4.053 4.884 0.124 1.00 0.00 H HETATM 181 H29 UNL 1 5.909 2.497 -0.085 1.00 0.00 H HETATM 182 H30 UNL 1 5.053 2.674 -2.430 1.00 0.00 H HETATM 183 H31 UNL 1 4.614 5.446 -1.810 1.00 0.00 H HETATM 184 H32 UNL 1 6.908 4.976 -1.565 1.00 0.00 H HETATM 185 H33 UNL 1 7.679 5.484 -3.741 1.00 0.00 H HETATM 186 H34 UNL 1 5.911 5.458 -3.796 1.00 0.00 H HETATM 187 H35 UNL 1 4.804 3.611 -4.499 1.00 0.00 H HETATM 188 H36 UNL 1 4.655 0.219 -5.203 1.00 0.00 H HETATM 189 H37 UNL 1 5.994 -0.595 -7.063 1.00 0.00 H HETATM 190 H38 UNL 1 6.755 -0.495 -5.456 1.00 0.00 H HETATM 191 H39 UNL 1 8.159 0.150 -7.075 1.00 0.00 H HETATM 192 H40 UNL 1 4.798 0.793 -7.835 1.00 0.00 H HETATM 193 H41 UNL 1 3.323 -0.170 -8.376 1.00 0.00 H HETATM 194 H42 UNL 1 -0.587 -0.610 -7.736 1.00 0.00 H HETATM 195 H43 UNL 1 1.069 0.847 -5.542 1.00 0.00 H HETATM 196 H44 UNL 1 -0.228 1.429 -6.590 1.00 0.00 H HETATM 197 H45 UNL 1 -1.249 0.975 -4.750 1.00 0.00 H HETATM 198 H46 UNL 1 0.555 -2.672 -7.337 1.00 0.00 H HETATM 199 H47 UNL 1 -0.764 -3.639 -7.071 1.00 0.00 H HETATM 200 H48 UNL 1 -2.411 -4.031 -8.060 1.00 0.00 H HETATM 201 H49 UNL 1 -4.248 -2.461 -8.197 1.00 0.00 H HETATM 202 H50 UNL 1 -5.060 -3.224 -6.804 1.00 0.00 H HETATM 203 H51 UNL 1 -5.977 -4.116 -8.463 1.00 0.00 H HETATM 204 H52 UNL 1 -2.950 -6.115 -7.046 1.00 0.00 H HETATM 205 H53 UNL 1 -4.766 -4.710 -5.403 1.00 0.00 H HETATM 206 H54 UNL 1 -2.254 -6.273 -4.786 1.00 0.00 H HETATM 207 H55 UNL 1 -2.952 -6.399 -3.168 1.00 0.00 H HETATM 208 H56 UNL 1 -4.559 -7.796 -2.532 1.00 0.00 H HETATM 209 H57 UNL 1 -7.021 -7.307 -2.262 1.00 0.00 H HETATM 210 H58 UNL 1 -6.666 -6.216 -0.903 1.00 0.00 H HETATM 211 H59 UNL 1 -7.003 -8.062 0.083 1.00 0.00 H HETATM 212 H60 UNL 1 -2.910 -7.014 -1.113 1.00 0.00 H HETATM 213 H61 UNL 1 -3.889 -8.178 0.457 1.00 0.00 H HETATM 214 H62 UNL 1 -3.146 -5.066 0.297 1.00 0.00 H HETATM 215 H63 UNL 1 -3.803 -1.292 -0.262 1.00 0.00 H HETATM 216 H64 UNL 1 -4.215 -5.336 2.205 1.00 0.00 H HETATM 217 H65 UNL 1 -5.950 -5.814 1.820 1.00 0.00 H HETATM 218 H66 UNL 1 -4.958 -3.688 3.781 1.00 0.00 H HETATM 219 H67 UNL 1 -6.231 -4.839 5.031 1.00 0.00 H HETATM 220 H68 UNL 1 -7.847 -4.149 3.384 1.00 0.00 H HETATM 221 H69 UNL 1 -6.211 -1.713 4.077 1.00 0.00 H HETATM 222 H70 UNL 1 -7.450 -0.278 5.720 1.00 0.00 H HETATM 223 H71 UNL 1 -7.201 -1.502 6.986 1.00 0.00 H HETATM 224 H72 UNL 1 -8.909 -1.001 6.474 1.00 0.00 H HETATM 225 H73 UNL 1 -6.820 -1.839 1.764 1.00 0.00 H HETATM 226 H74 UNL 1 -9.201 -2.283 2.272 1.00 0.00 H HETATM 227 H75 UNL 1 -8.649 -4.694 0.772 1.00 0.00 H HETATM 228 H76 UNL 1 -8.179 -2.716 -0.598 1.00 0.00 H HETATM 229 H77 UNL 1 -8.344 -0.586 -0.705 1.00 0.00 H HETATM 230 H78 UNL 1 -10.440 -3.659 -0.248 1.00 0.00 H HETATM 231 H79 UNL 1 -10.495 -2.257 -1.377 1.00 0.00 H HETATM 232 H80 UNL 1 -10.749 -1.334 1.113 1.00 0.00 H HETATM 233 H81 UNL 1 -3.101 -3.625 -2.031 1.00 0.00 H HETATM 234 H82 UNL 1 -1.571 -5.449 -0.776 1.00 0.00 H HETATM 235 H83 UNL 1 -0.792 -4.267 -4.171 1.00 0.00 H HETATM 236 H84 UNL 1 0.902 -5.006 -5.920 1.00 0.00 H HETATM 237 H85 UNL 1 -0.451 -5.868 -6.795 1.00 0.00 H HETATM 238 H86 UNL 1 1.219 -8.618 -4.956 1.00 0.00 H HETATM 239 H87 UNL 1 0.495 -8.193 -6.511 1.00 0.00 H HETATM 240 H88 UNL 1 1.972 -7.318 -6.051 1.00 0.00 H HETATM 241 H89 UNL 1 2.195 -3.010 -5.552 1.00 0.00 H HETATM 242 H90 UNL 1 5.194 -2.231 -4.734 1.00 0.00 H HETATM 243 H91 UNL 1 0.312 -2.225 -2.933 1.00 0.00 H HETATM 244 H92 UNL 1 1.420 -3.429 -3.760 1.00 0.00 H HETATM 245 H93 UNL 1 2.895 -3.494 -1.811 1.00 0.00 H HETATM 246 H94 UNL 1 1.510 -4.613 -0.623 1.00 0.00 H HETATM 247 H95 UNL 1 0.865 -1.938 -0.292 1.00 0.00 H HETATM 248 H96 UNL 1 3.805 -1.926 0.226 1.00 0.00 H HETATM 249 H97 UNL 1 2.694 -2.690 3.638 1.00 0.00 H HETATM 250 H98 UNL 1 3.580 -3.887 2.662 1.00 0.00 H HETATM 251 H99 UNL 1 4.144 -2.182 2.587 1.00 0.00 H HETATM 252 HA0 UNL 1 3.255 -0.345 -1.203 1.00 0.00 H HETATM 253 HA1 UNL 1 2.168 1.592 -1.095 1.00 0.00 H HETATM 254 HA2 UNL 1 2.437 0.289 0.924 1.00 0.00 H HETATM 255 HA3 UNL 1 -0.193 0.771 -2.159 1.00 0.00 H HETATM 256 HA4 UNL 1 -0.219 0.807 0.925 1.00 0.00 H HETATM 257 HA5 UNL 1 -1.665 1.313 0.120 1.00 0.00 H HETATM 258 HA6 UNL 1 -1.365 -1.093 -0.929 1.00 0.00 H HETATM 259 HA7 UNL 1 -3.478 3.766 -3.083 1.00 0.00 H HETATM 260 HA8 UNL 1 0.586 2.225 -3.544 1.00 0.00 H HETATM 261 HA9 UNL 1 1.489 3.668 -2.813 1.00 0.00 H HETATM 262 HB0 UNL 1 -0.793 3.755 -4.861 1.00 0.00 H HETATM 263 HB1 UNL 1 0.988 3.800 -6.032 1.00 0.00 H HETATM 264 HB2 UNL 1 0.573 6.161 -3.861 1.00 0.00 H HETATM 265 HB3 UNL 1 -2.337 5.982 -4.523 1.00 0.00 H HETATM 266 HB4 UNL 1 -1.594 8.054 -7.363 1.00 0.00 H HETATM 267 HB5 UNL 1 -2.870 7.220 -6.438 1.00 0.00 H HETATM 268 HB6 UNL 1 -2.009 6.362 -7.761 1.00 0.00 H HETATM 269 HB7 UNL 1 -2.002 5.578 -2.466 1.00 0.00 H HETATM 270 HB8 UNL 1 0.558 6.937 -1.486 1.00 0.00 H HETATM 271 HB9 UNL 1 -0.588 7.209 0.296 1.00 0.00 H HETATM 272 HC0 UNL 1 -2.162 7.875 -2.438 1.00 0.00 H HETATM 273 HC1 UNL 1 -1.186 8.818 -4.123 1.00 0.00 H HETATM 274 HC2 UNL 1 -1.524 10.125 -1.769 1.00 0.00 H HETATM 275 HC3 UNL 1 -1.373 9.007 -0.329 1.00 0.00 H HETATM 276 HC4 UNL 1 0.413 10.621 -1.184 1.00 0.00 H HETATM 277 HC5 UNL 1 3.947 -1.780 -6.869 1.00 0.00 H HETATM 278 HC6 UNL 1 2.256 -1.959 -8.785 1.00 0.00 H HETATM 279 HC7 UNL 1 3.325 3.152 -6.522 1.00 0.00 H HETATM 280 HC8 UNL 1 4.675 3.763 -8.753 1.00 0.00 H HETATM 281 HC9 UNL 1 6.273 3.626 -7.219 1.00 0.00 H HETATM 282 HD0 UNL 1 4.578 5.257 -7.360 1.00 0.00 H HETATM 283 HD1 UNL 1 8.034 2.557 -2.838 1.00 0.00 H HETATM 284 HD2 UNL 1 9.547 1.363 -1.302 1.00 0.00 H HETATM 285 HD3 UNL 1 10.407 2.585 -0.354 1.00 0.00 H HETATM 286 HD4 UNL 1 8.888 2.097 1.610 1.00 0.00 H HETATM 287 HD5 UNL 1 8.118 0.803 0.585 1.00 0.00 H HETATM 288 HD6 UNL 1 11.066 0.907 1.464 1.00 0.00 H HETATM 289 HD7 UNL 1 10.385 -0.261 0.309 1.00 0.00 H HETATM 290 HD8 UNL 1 8.900 -1.226 1.959 1.00 0.00 H HETATM 291 HD9 UNL 1 10.520 -1.150 2.661 1.00 0.00 H HETATM 292 HE0 UNL 1 9.940 0.779 4.032 1.00 0.00 H HETATM 293 HE1 UNL 1 8.318 0.869 3.290 1.00 0.00 H HETATM 294 HE2 UNL 1 9.507 -1.528 4.813 1.00 0.00 H HETATM 295 HE3 UNL 1 7.935 -1.546 3.984 1.00 0.00 H HETATM 296 HE4 UNL 1 8.733 0.072 6.454 1.00 0.00 H HETATM 297 HE5 UNL 1 7.592 -1.273 6.259 1.00 0.00 H HETATM 298 HE6 UNL 1 6.242 0.090 4.636 1.00 0.00 H HETATM 299 HE7 UNL 1 7.286 1.501 5.044 1.00 0.00 H HETATM 300 HE8 UNL 1 5.208 1.640 6.411 1.00 0.00 H HETATM 301 HE9 UNL 1 6.644 1.366 7.437 1.00 0.00 H HETATM 302 HF0 UNL 1 6.171 -0.943 7.641 1.00 0.00 H HETATM 303 HF1 UNL 1 4.693 0.033 8.030 1.00 0.00 H HETATM 304 HF2 UNL 1 5.151 -1.415 5.352 1.00 0.00 H HETATM 305 HF3 UNL 1 4.046 -1.860 6.679 1.00 0.00 H HETATM 306 HF4 UNL 1 3.016 -0.667 4.724 1.00 0.00 H HETATM 307 HF5 UNL 1 3.915 0.794 5.160 1.00 0.00 H HETATM 308 HF6 UNL 1 2.716 0.752 7.404 1.00 0.00 H HETATM 309 HF7 UNL 1 1.635 0.880 5.956 1.00 0.00 H HETATM 310 HF8 UNL 1 1.251 -1.560 5.974 1.00 0.00 H HETATM 311 HF9 UNL 1 2.228 -1.659 7.501 1.00 0.00 H HETATM 312 HG0 UNL 1 0.663 -0.270 8.731 1.00 0.00 H HETATM 313 HG1 UNL 1 -0.303 -0.028 7.247 1.00 0.00 H HETATM 314 HG2 UNL 1 -0.644 -2.483 7.068 1.00 0.00 H HETATM 315 HG3 UNL 1 0.278 -2.673 8.645 1.00 0.00 H HETATM 316 HG4 UNL 1 -2.274 -1.003 8.516 1.00 0.00 H HETATM 317 HG5 UNL 1 -1.265 -1.474 9.906 1.00 0.00 H HETATM 318 HG6 UNL 1 -1.701 -3.817 9.617 1.00 0.00 H HETATM 319 HG7 UNL 1 -2.676 -3.523 8.106 1.00 0.00 H HETATM 320 HG8 UNL 1 -4.229 -2.143 9.413 1.00 0.00 H HETATM 321 HG9 UNL 1 -3.295 -2.472 10.903 1.00 0.00 H HETATM 322 HH0 UNL 1 -4.761 -4.578 9.163 1.00 0.00 H HETATM 323 HH1 UNL 1 -3.752 -4.900 10.681 1.00 0.00 H HETATM 324 HH2 UNL 1 -6.202 -3.159 10.327 1.00 0.00 H HETATM 325 HH3 UNL 1 -5.345 -3.277 11.881 1.00 0.00 H HETATM 326 HH4 UNL 1 -7.222 -4.740 11.983 1.00 0.00 H HETATM 327 HH5 UNL 1 -7.003 -5.395 10.351 1.00 0.00 H HETATM 328 HH6 UNL 1 -5.866 -5.940 11.582 1.00 0.00 H CONECT 1 2 153 154 155 CONECT 2 3 156 157 CONECT 3 4 158 159 CONECT 4 5 160 161 CONECT 5 6 162 163 CONECT 6 7 164 165 CONECT 7 8 166 167 CONECT 8 9 168 169 CONECT 9 10 170 171 CONECT 10 11 172 173 CONECT 11 12 174 175 CONECT 12 13 176 177 CONECT 13 14 178 179 CONECT 14 15 15 180 CONECT 15 16 181 CONECT 16 17 18 182 CONECT 17 183 CONECT 18 19 128 184 CONECT 19 20 185 186 CONECT 20 21 CONECT 21 22 126 187 CONECT 22 23 CONECT 23 24 26 188 CONECT 24 25 189 190 CONECT 25 191 CONECT 26 27 124 192 CONECT 27 28 CONECT 28 29 122 193 CONECT 29 30 CONECT 30 31 33 194 CONECT 31 32 195 196 CONECT 32 197 CONECT 33 34 80 198 CONECT 34 35 CONECT 35 36 75 199 CONECT 36 37 CONECT 37 38 40 200 CONECT 38 39 201 202 CONECT 39 203 CONECT 40 41 42 204 CONECT 41 205 CONECT 42 43 75 206 CONECT 43 44 CONECT 44 45 73 207 CONECT 45 46 CONECT 46 47 49 208 CONECT 47 48 209 210 CONECT 48 211 CONECT 49 50 51 212 CONECT 50 213 CONECT 51 52 73 214 CONECT 52 53 CONECT 53 54 57 72 CONECT 54 55 55 56 CONECT 56 215 CONECT 57 58 216 217 CONECT 58 59 60 218 CONECT 59 219 CONECT 60 61 65 220 CONECT 61 62 221 CONECT 62 63 64 64 CONECT 63 222 223 224 CONECT 65 66 72 225 CONECT 66 67 68 226 CONECT 67 227 CONECT 68 69 70 228 CONECT 69 229 CONECT 70 71 230 231 CONECT 71 232 CONECT 73 74 233 CONECT 74 234 CONECT 75 76 235 CONECT 76 77 236 237 CONECT 77 78 79 79 CONECT 78 238 239 240 CONECT 80 81 122 241 CONECT 81 82 CONECT 82 83 86 121 CONECT 83 84 84 85 CONECT 85 242 CONECT 86 87 243 244 CONECT 87 88 89 245 CONECT 88 246 CONECT 89 90 94 247 CONECT 90 91 248 CONECT 91 92 93 93 CONECT 92 249 250 251 CONECT 94 95 121 252 CONECT 95 96 97 253 CONECT 96 254 CONECT 97 98 100 255 CONECT 98 99 256 257 CONECT 99 258 CONECT 100 101 CONECT 101 102 105 120 CONECT 102 103 103 104 CONECT 104 259 CONECT 105 106 260 261 CONECT 106 107 108 262 CONECT 107 263 CONECT 108 109 113 264 CONECT 109 110 265 CONECT 110 111 112 112 CONECT 111 266 267 268 CONECT 113 114 120 269 CONECT 114 115 116 270 CONECT 115 271 CONECT 116 117 118 272 CONECT 117 273 CONECT 118 119 274 275 CONECT 119 276 CONECT 122 123 277 CONECT 123 278 CONECT 124 125 126 279 CONECT 125 280 CONECT 126 127 281 CONECT 127 282 CONECT 128 129 283 CONECT 129 130 130 131 CONECT 131 132 284 285 CONECT 132 133 286 287 CONECT 133 134 288 289 CONECT 134 135 290 291 CONECT 135 136 292 293 CONECT 136 137 294 295 CONECT 137 138 296 297 CONECT 138 139 298 299 CONECT 139 140 300 301 CONECT 140 141 302 303 CONECT 141 142 304 305 CONECT 142 143 306 307 CONECT 143 144 308 309 CONECT 144 145 310 311 CONECT 145 146 312 313 CONECT 146 147 314 315 CONECT 147 148 316 317 CONECT 148 149 318 319 CONECT 149 150 320 321 CONECT 150 151 322 323 CONECT 151 152 324 325 CONECT 152 326 327 328 END SMILES for HMDB0011986 (Ganglioside GT1b (d18:1/23:0))CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]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)[C@H](O)\C=C\CCCCCCCCCCCCC INCHI for HMDB0011986 (Ganglioside GT1b (d18:1/23:0))InChI=1S/C101H176N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-71(123)105-59(60(117)40-38-36-34-32-30-28-20-18-16-14-12-10-8-2)53-139-93-81(130)80(129)85(69(51-111)142-93)145-95-83(132)91(152-101(98(137)138)45-63(120)74(104-57(6)116)89(150-101)79(128)68(50-110)147-99(96(133)134)43-61(118)72(102-55(4)114)87(148-99)75(124)64(121)46-106)86(70(52-112)143-95)146-92-58(42-54(3)113)84(77(126)66(48-108)140-92)144-94-82(131)90(78(127)67(49-109)141-94)151-100(97(135)136)44-62(119)73(103-56(5)115)88(149-100)76(125)65(122)47-107/h38,40,58-70,72-95,106-112,117-122,124-132H,7-37,39,41-53H2,1-6H3,(H,102,114)(H,103,115)(H,104,116)(H,105,123)(H,133,134)(H,135,136)(H,137,138)/b40-38+/t58-,59+,60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,72-,73-,74-,75-,76-,77+,78+,79-,80-,81-,82-,83-,84-,85-,86+,87?,88?,89?,90+,91-,92+,93-,94+,95+,99-,100+,101+/m1/s1 3D Structure for HMDB0011986 (Ganglioside GT1b (d18:1/23:0)) | 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| Synonyms |
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| Chemical Formula | C101H176N4O47 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2198.4767 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2197.150488886 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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,4E)-3-hydroxy-2-tricosanamidooctadec-4-en-1-yl]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,4E)-3-hydroxy-2-tricosanamidooctadec-4-en-1-yl]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 | CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]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)[C@H](O)\C=C\CCCCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C101H176N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-71(123)105-59(60(117)40-38-36-34-32-30-28-20-18-16-14-12-10-8-2)53-139-93-81(130)80(129)85(69(51-111)142-93)145-95-83(132)91(152-101(98(137)138)45-63(120)74(104-57(6)116)89(150-101)79(128)68(50-110)147-99(96(133)134)43-61(118)72(102-55(4)114)87(148-99)75(124)64(121)46-106)86(70(52-112)143-95)146-92-58(42-54(3)113)84(77(126)66(48-108)140-92)144-94-82(131)90(78(127)67(49-109)141-94)151-100(97(135)136)44-62(119)73(103-56(5)115)88(149-100)76(125)65(122)47-107/h38,40,58-70,72-95,106-112,117-122,124-132H,7-37,39,41-53H2,1-6H3,(H,102,114)(H,103,115)(H,104,116)(H,105,123)(H,133,134)(H,135,136)(H,137,138)/b40-38+/t58-,59+,60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,72-,73-,74-,75-,76-,77+,78+,79-,80-,81-,82-,83-,84-,85-,86+,87?,88?,89?,90+,91-,92+,93-,94+,95+,99-,100+,101+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ONLYZEZBRLMNJW-LLIMLVEQSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as gangliosides. These are lipid molecules composed of a glycosphingolipid (ceramide and saccharide) with one or more sialic acids linked on the sugar chain. They are usually oligoglycosylceramides derived from lactosylceramide and containing a sialic acid residue such as N-acetylneuraminic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Gangliosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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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 | FDB028655 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 53481262 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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.