Showing metabocard for Ganglioside GD1b (d18:1/26:0) (HMDB0011835)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:17:47 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:03 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0011835 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GD1b (d18:1/26:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GD1b (d18:1/26:0) is a ganglioside. A ganglioside is a compound composed of a glycosphingolipid (ceramide and oligosaccharide) with one or more sialic acids (AKA n-acetylneuraminic acid, NANA) linked on the sugar chain. The 60+ known gangliosides differ mainly in the position and number of NANA residues. It is a component of the cell plasma membrane that modulates cell signal transduction events. It appears that they concentrate in lipid rafts. They have recently been found to be highly important in immunology. Natural and semisynthetic gangliosides are considered possible therapeutics for neurodegenerative disorders. Gangliosides are more complex glycosphingolipids in which oligosaccharide chains containing N-acetylneuraminic acid (NeuNAc) are attached to a ceramide. NeuNAc, an acetylated derivative of the carbohydrate sialic acid, makes the head groups of Gangliosides anionic. NB: the M in GM2 stands for monosialo, i.e., one NeuNAc residue. GM2 is the second monosialo ganglioside characterized, thus the subscript 2. Their structural diversity results from variation in the composition and sequence of the sugar residues. In all Gangliosides, the ceramide is linked through its C-1 to a beta-glucosyl residue, which, in turn, is bound to a beta-galactosyl residue. (Wikipedia) Particularly, Ganglioside GD1b (d18:1/26:0) is a GD1b 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 HMDB0011835 (Ganglioside GD1b (d18:1/26:0))
Mrv1652307191923502D
165170 0 0 1 0 999 V2000
-21.4058 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.6913 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.9769 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.2624 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.5479 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8335 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1190 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4045 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6900 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9756 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2611 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5466 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8322 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1177 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4032 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6887 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9743 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2598 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5453 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8309 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1164 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4019 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6874 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9730 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2585 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5440 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5440 9.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8296 10.7253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1151 10.3128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4006 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6861 10.3128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0283 10.7253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7428 10.3128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4573 10.7253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9091 10.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7322 10.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4573 11.5503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1682 11.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8862 11.5503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8862 10.7253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6007 10.3128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6409 9.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 8.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3151 10.7253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8994 10.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8059 9.3408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4249 8.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2622 7.9867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8763 7.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8656 6.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4804 7.7233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2980 6.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8613 8.2686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0937 7.9432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9168 7.1963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5169 6.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3267 5.8275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9268 5.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7366 4.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 5.5908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3462 4.7880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9363 6.1569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1459 5.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1265 6.9597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5263 7.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0241 9.0774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0382 9.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2323 9.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0272 8.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6429 9.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3151 11.5503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0425 12.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7441 11.5503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2744 10.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0869 11.0615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4934 10.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3690 11.8368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2284 11.7011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9831 11.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1136 10.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8100 11.5612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8387 12.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0263 12.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3756 13.1577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1804 13.3975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8625 13.8629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4888 14.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3097 14.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9750 13.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2478 14.3647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5334 14.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5334 15.6022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7015 15.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2478 16.0147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8349 16.7928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3980 17.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5392 17.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3185 18.3760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9623 15.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9623 14.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6900 16.1148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5252 16.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9780 16.9369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5775 17.7055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4564 17.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6856 18.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4781 13.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5795 13.0896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6119 13.9243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6956 10.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1850 9.8942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0758 11.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6007 11.9628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2060 12.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7428 11.9628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6202 12.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0283 11.5503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6861 11.9628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1151 9.4878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4006 9.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8296 9.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8296 8.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1151 7.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1151 7.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4006 6.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4006 5.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6861 5.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6861 4.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0283 4.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0283 3.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7428 2.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7428 2.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4573 1.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4573 0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1717 0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 11.1681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2378 9.9331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3886 11.1372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3019 12.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9457 11.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2623 9.6056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2306 10.7668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8543 9.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5548 7.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6946 6.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6910 8.8749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8690 7.3143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1258 5.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9605 6.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7741 5.3563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3773 6.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6568 8.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3915 12.5189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8401 10.8092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2080 12.2666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5540 12.3512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4696 14.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2165 16.3513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0654 16.3028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5838 16.7043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1098 15.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7863 12.2703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1130 12.7677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2755 12.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9490 9.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
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25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
29 28 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
35 36 1 0 0 0 0
34 37 1 0 0 0 0
37 38 1 6 0 0 0
39 38 1 1 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 1 0 0 0
42 43 1 0 0 0 0
41 44 1 0 0 0 0
44 45 1 1 0 0 0
46 45 1 6 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 6 0 0 0
49 50 1 0 0 0 0
48 51 1 0 0 0 0
51 52 1 6 0 0 0
51 53 1 0 0 0 0
53 54 1 6 0 0 0
55 54 1 6 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 6 0 0 0
58 59 1 0 0 0 0
57 60 1 0 0 0 0
60 61 1 1 0 0 0
60 62 1 0 0 0 0
62 63 1 6 0 0 0
62 64 1 0 0 0 0
55 64 1 0 0 0 0
64 65 1 1 0 0 0
53 66 1 0 0 0 0
46 66 1 0 0 0 0
66 67 1 6 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 2 0 0 0 0
44 71 1 0 0 0 0
71 72 1 1 0 0 0
73 72 1 1 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 1 0 0 0
75 77 1 0 0 0 0
77 78 1 6 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 2 0 0 0 0
77 82 1 0 0 0 0
82 83 1 0 0 0 0
73 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 1 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
86 89 1 6 0 0 0
90 89 1 6 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 6 0 0 0
92 94 1 0 0 0 0
94 95 1 1 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
96 98 2 0 0 0 0
94 99 1 0 0 0 0
99100 1 0 0 0 0
90100 1 0 0 0 0
99101 1 0 0 0 0
101102 1 1 0 0 0
101103 1 0 0 0 0
103104 1 1 0 0 0
103105 1 0 0 0 0
105106 1 0 0 0 0
90107 1 1 0 0 0
107108 1 0 0 0 0
107109 2 0 0 0 0
73110 1 6 0 0 0
110111 1 0 0 0 0
110112 2 0 0 0 0
71113 1 0 0 0 0
39113 1 0 0 0 0
113114 1 6 0 0 0
37115 1 0 0 0 0
115116 1 1 0 0 0
115117 1 0 0 0 0
32117 1 0 0 0 0
117118 1 6 0 0 0
29119 1 0 0 0 0
119120 1 1 0 0 0
119121 1 0 0 0 0
121122 2 0 0 0 0
122123 1 4 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
134135 1 0 0 0 0
29136 1 6 0 0 0
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53146 1 1 0 0 0
55147 1 1 0 0 0
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62150 1 1 0 0 0
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86157 1 1 0 0 0
92158 1 1 0 0 0
94159 1 6 0 0 0
101160 1 6 0 0 0
103161 1 1 0 0 0
113162 1 1 0 0 0
115163 1 6 0 0 0
117164 1 1 0 0 0
119165 1 1 0 0 0
M END
3D MOL for HMDB0011835 (Ganglioside GD1b (d18:1/26:0))HMDB0011835
RDKit 3D
Ganglioside GD1b (d18:1/26:0)
300305 0 0 0 0 0 0 0 0999 V2000
-3.7425 -4.8488 -8.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7038 -5.5102 -8.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4004 -4.7862 -8.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2625 -5.3226 -7.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5566 -5.2405 -5.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6397 -5.7530 -5.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4410 -5.7035 -3.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7194 -6.1734 -3.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6633 -6.1430 -1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0127 -6.5260 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9796 -6.4694 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3457 -6.7478 1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3545 -6.6545 2.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9271 -5.3086 3.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6662 -4.5223 3.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1090 -3.1757 4.3113 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3385 -3.6138 5.4222 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1874 -2.3251 4.8756 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8229 -1.2433 5.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0509 -1.2523 6.8643 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7146 -1.3159 6.9392 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3027 0.0656 7.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9631 0.2002 7.0146 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4657 1.5390 7.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8658 1.6653 7.1784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0963 -0.9481 7.3876 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4044 -1.5280 6.2564 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7311 -1.6891 6.1426 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9387 -3.0235 5.8147 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3968 -3.4841 4.6654 C 0 0 2 0 0 0 0 0 0 0 0 0
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134296 1 0
134297 1 0
135298 1 0
135299 1 0
135300 1 0
M END
3D SDF for HMDB0011835 (Ganglioside GD1b (d18:1/26:0))
Mrv1652307191923502D
165170 0 0 1 0 999 V2000
-21.4058 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.6913 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-14.2611 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9091 10.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4573 11.5503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.8862 11.5503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8862 10.7253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6007 10.3128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.3151 10.7253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.8059 9.3408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.2622 7.9867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.8656 6.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4804 7.7233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2980 6.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8613 8.2686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.7366 4.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 5.5908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3462 4.7880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.0382 9.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2323 9.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0272 8.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6429 9.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3151 11.5503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0425 12.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7441 11.5503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2744 10.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0869 11.0615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4934 10.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.2284 11.7011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9831 11.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1136 10.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8100 11.5612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8387 12.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6900 16.1148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.9780 16.9369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.0283 11.5503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.0654 16.3028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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103161 1 1 0 0 0
113162 1 1 0 0 0
115163 1 6 0 0 0
117164 1 1 0 0 0
119165 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0011835
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C93H165N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(110)96-58(59(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-124-87-78(118)76(116)81(66(51-101)127-87)130-89-79(119)85(82(67(52-102)128-89)131-86-57(44-54(3)103)80(73(113)64(49-99)125-86)129-88-77(117)75(115)72(112)63(48-98)126-88)135-93(91(122)123)46-61(108)70(95-56(5)105)84(134-93)74(114)65(50-100)132-92(90(120)121)45-60(107)69(94-55(4)104)83(133-92)71(111)62(109)47-97/h40,42,57-67,69-89,97-102,106-109,111-119H,6-39,41,43-53H2,1-5H3,(H,94,104)(H,95,105)(H,96,110)(H,120,121)(H,122,123)/t57-,58+,59-,60+,61+,62-,63-,64-,65-,66-,67-,69-,70-,71-,72+,73+,74-,75+,76-,77-,78-,79-,80-,81-,82+,83?,84?,85-,86+,87-,88+,89+,92-,93+/m1/s1
> <INCHI_KEY>
TVWSWGWMCGEDPH-KDUBURPXSA-N
> <FORMULA>
C93H165N3O39
> <MOLECULAR_WEIGHT>
1949.3019
> <EXACT_MASS>
1948.102022553
> <JCHEM_ACCEPTOR_COUNT>
39
> <JCHEM_ATOM_COUNT>
300
> <JCHEM_AVERAGE_POLARIZABILITY>
212.8546183736924
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
2.34
> <JCHEM_LOGP>
4.15197367166667
> <ALOGPS_LOGS>
-4.32
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1250382090686446
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4576634471943666
> <JCHEM_PKA_STRONGEST_BASIC>
-3.685478687168658
> <JCHEM_POLAR_SURFACE_AREA>
674.1000000000003
> <JCHEM_REFRACTIVITY>
474.91149999999976
> <JCHEM_ROTATABLE_BOND_COUNT>
68
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.43e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0011835 (Ganglioside GD1b (d18:1/26:0))HMDB0011835
RDKit 3D
Ganglioside GD1b (d18:1/26:0)
300305 0 0 0 0 0 0 0 0999 V2000
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2.9650 6.3578 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2271 -2.8022 8.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1082 -0.4098 9.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8559 -1.6034 9.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3892 -3.7874 9.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8278 -0.6560 3.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3831 -0.7457 2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8941 -0.2829 1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9752 -2.4367 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9384 -0.8222 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7379 -1.2379 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7918 -2.9470 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8869 -3.3826 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8800 -1.6949 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9879 -1.9869 -3.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1675 -3.2344 -3.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7223 -4.8709 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5770 -3.5391 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9574 -5.2378 -3.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4937 -5.0377 -4.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6740 -4.1431 -5.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8501 -2.8717 -5.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1529 -1.9239 -3.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0900 -3.3254 -3.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3395 -2.8508 -6.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3668 -1.4428 -5.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8584 -1.0736 -6.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4288 -1.8299 -5.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1341 0.5542 -4.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2245 -0.0905 -3.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1960 0.8732 -5.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0693 1.2234 -6.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6006 3.2378 -5.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8761 2.8937 -5.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 2.1919 -2.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6984 2.5673 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4392 4.4725 -3.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 4.8364 -3.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3383 4.6301 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6150 3.9299 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4408 6.7517 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7559 6.0508 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2921 7.4731 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8826 5.8119 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3214 5.3093 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7530 6.9921 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0295 6.0631 2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7490 6.7580 2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2512 8.3506 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0025 8.8754 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2671 7.7694 4.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9692 8.2227 4.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4274 9.9447 5.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4820 9.9071 3.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2945 10.5415 3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7647 11.5418 2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6533 11.6511 4.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 3
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
23 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
30 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
37 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
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46 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
42 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 2 0
33 60 1 0
60 61 1 0
62 61 1 1
62 63 1 0
63 64 2 0
63 65 1 0
62 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
71 73 2 0
69 74 1 0
74 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
78 79 1 0
77 80 1 0
81 80 1 6
81 82 1 0
82 83 2 0
82 84 1 0
81 85 1 0
85 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
90 92 2 0
88 93 1 0
93 94 1 0
94 95 1 0
94 96 1 0
96 97 1 0
96 98 1 0
98 99 1 0
93100 1 0
74101 1 0
60102 1 0
102103 1 0
26104 1 0
104105 1 0
104106 1 0
106107 1 0
18108 1 0
108109 1 0
109110 2 0
109111 1 0
111112 1 0
112113 1 0
113114 1 0
114115 1 0
115116 1 0
116117 1 0
117118 1 0
118119 1 0
119120 1 0
120121 1 0
121122 1 0
122123 1 0
123124 1 0
124125 1 0
125126 1 0
126127 1 0
127128 1 0
128129 1 0
129130 1 0
130131 1 0
131132 1 0
132133 1 0
133134 1 0
134135 1 0
106 21 1 0
102 28 1 0
55 35 1 0
101 62 1 0
53 44 1 0
100 81 1 0
1136 1 0
1137 1 0
1138 1 0
2139 1 0
2140 1 0
3141 1 0
3142 1 0
4143 1 0
4144 1 0
5145 1 0
5146 1 0
6147 1 0
6148 1 0
7149 1 0
7150 1 0
8151 1 0
8152 1 0
9153 1 0
9154 1 0
10155 1 0
10156 1 0
11157 1 0
11158 1 0
12159 1 0
12160 1 0
13161 1 0
13162 1 0
14163 1 0
15164 1 0
16165 1 6
17166 1 0
18167 1 1
19168 1 0
19169 1 0
21170 1 6
23171 1 6
24172 1 0
24173 1 0
25174 1 0
26175 1 1
28176 1 1
30177 1 6
31178 1 0
31179 1 0
32180 1 0
33181 1 6
35182 1 6
37183 1 6
38184 1 0
38185 1 0
39186 1 0
40187 1 6
41188 1 0
42189 1 6
44190 1 6
46191 1 6
47192 1 0
47193 1 0
48194 1 0
49195 1 6
50196 1 0
51197 1 1
52198 1 0
53199 1 1
54200 1 0
55201 1 1
56202 1 0
56203 1 0
58204 1 0
58205 1 0
58206 1 0
60207 1 1
65208 1 0
66209 1 0
66210 1 0
67211 1 1
68212 1 0
69213 1 6
70214 1 0
72215 1 0
72216 1 0
72217 1 0
74218 1 0
75219 1 1
76220 1 0
77221 1 1
78222 1 0
78223 1 0
79224 1 0
84225 1 0
85226 1 0
85227 1 0
86228 1 1
87229 1 0
88230 1 6
89231 1 0
91232 1 0
91233 1 0
91234 1 0
93235 1 0
94236 1 1
95237 1 0
96238 1 6
97239 1 0
98240 1 0
98241 1 0
99242 1 0
102243 1 6
103244 1 0
104245 1 1
105246 1 0
106247 1 1
107248 1 0
108249 1 0
111250 1 0
111251 1 0
112252 1 0
112253 1 0
113254 1 0
113255 1 0
114256 1 0
114257 1 0
115258 1 0
115259 1 0
116260 1 0
116261 1 0
117262 1 0
117263 1 0
118264 1 0
118265 1 0
119266 1 0
119267 1 0
120268 1 0
120269 1 0
121270 1 0
121271 1 0
122272 1 0
122273 1 0
123274 1 0
123275 1 0
124276 1 0
124277 1 0
125278 1 0
125279 1 0
126280 1 0
126281 1 0
127282 1 0
127283 1 0
128284 1 0
128285 1 0
129286 1 0
129287 1 0
130288 1 0
130289 1 0
131290 1 0
131291 1 0
132292 1 0
132293 1 0
133294 1 0
133295 1 0
134296 1 0
134297 1 0
135298 1 0
135299 1 0
135300 1 0
M END
PDB for HMDB0011835 (Ganglioside GD1b (d18:1/26:0))HEADER PROTEIN 19-JUL-19 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUL-19 0 HETATM 1 C UNK 0 -39.957 20.021 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -38.624 19.251 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -37.290 20.021 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -35.956 19.251 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -34.623 20.021 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -33.289 19.251 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -31.955 20.021 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -30.622 19.251 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -29.288 20.021 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -27.954 19.251 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -26.621 20.021 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -25.287 19.251 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -23.953 20.021 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -22.620 19.251 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -21.286 20.021 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -19.952 19.251 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -18.619 20.021 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -17.285 19.251 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -15.951 20.021 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -14.618 19.251 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -13.284 20.021 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -11.950 19.251 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -10.616 20.021 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -9.283 19.251 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.949 20.021 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.615 19.251 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -6.615 17.711 0.000 0.00 0.00 O+0 HETATM 28 N UNK 0 -5.282 20.021 0.000 0.00 0.00 N+0 HETATM 29 C UNK 0 -3.948 19.251 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.614 20.021 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.281 19.251 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 0.053 20.021 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 1.387 19.251 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 2.720 20.021 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 3.564 18.767 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 5.100 18.872 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 2.720 21.561 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 4.047 22.361 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 5.388 21.561 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 5.388 20.021 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 6.721 19.251 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 6.796 17.812 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 6.105 16.351 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 8.055 20.021 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 9.146 18.928 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 8.971 17.436 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 10.126 16.418 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 9.823 14.909 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 10.969 13.822 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 10.949 12.272 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 8.363 14.417 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 8.023 12.884 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 7.208 15.435 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 5.775 14.827 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 5.445 13.433 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 6.565 12.376 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 6.210 10.878 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 7.330 9.821 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 6.975 8.323 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 4.735 10.436 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 4.380 8.938 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 3.614 11.493 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 2.139 11.051 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 3.969 12.991 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 2.849 14.048 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 7.512 16.944 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 5.671 17.446 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 4.167 17.026 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 3.784 15.535 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 3.067 18.104 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 8.055 21.561 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 9.413 22.469 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 10.722 21.561 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 11.712 20.381 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 13.229 20.648 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 13.988 19.276 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 13.755 22.095 0.000 0.00 0.00 C+0 HETATM 78 N UNK 0 15.360 21.842 0.000 0.00 0.00 N+0 HETATM 79 C UNK 0 16.768 21.096 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 17.012 19.545 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 18.312 21.581 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 12.766 23.275 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 11.249 23.008 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 13.768 24.561 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 15.270 25.009 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 12.810 25.877 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 13.979 26.954 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 15.511 27.455 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 11.153 25.915 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 9.796 26.814 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 8.462 27.584 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 8.462 29.124 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 6.909 29.380 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 9.796 29.894 0.000 0.00 0.00 C+0 HETATM 95 N UNK 0 9.025 31.347 0.000 0.00 0.00 N+0 HETATM 96 C UNK 0 8.210 32.704 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 6.607 32.719 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 8.061 34.302 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 11.130 29.124 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 11.130 27.584 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 12.488 30.081 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 14.047 30.131 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 13.026 31.616 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 12.278 33.050 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 13.919 32.968 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 14.346 34.515 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 8.359 25.995 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 8.548 24.434 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 6.742 25.992 0.000 0.00 0.00 O+0 HETATM 110 C UNK 0 10.632 19.817 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 11.545 18.469 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 9.475 20.876 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 6.721 22.331 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 5.985 23.785 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 1.387 22.331 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 1.158 23.877 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 0.053 21.561 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 -1.281 22.331 0.000 0.00 0.00 O+0 HETATM 119 C UNK 0 -3.948 17.711 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 -2.614 16.941 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 -5.282 16.941 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 -5.282 15.401 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 -3.948 14.631 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 -3.948 13.091 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 -2.614 12.321 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 -2.614 10.781 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 -1.281 10.011 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 -1.281 8.471 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 0.053 7.701 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 0.053 6.161 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 1.387 5.391 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 1.387 3.851 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 2.720 3.081 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 2.720 1.541 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 4.054 0.771 0.000 0.00 0.00 C+0 HETATM 136 H UNK 0 -4.574 20.847 0.000 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.444 18.542 0.000 0.00 0.00 H+0 HETATM 138 H UNK 0 4.459 20.789 0.000 0.00 0.00 H+0 HETATM 139 H UNK 0 2.430 23.143 0.000 0.00 0.00 H+0 HETATM 140 H UNK 0 3.632 21.454 0.000 0.00 0.00 H+0 HETATM 141 H UNK 0 7.956 17.930 0.000 0.00 0.00 H+0 HETATM 142 H UNK 0 9.764 20.098 0.000 0.00 0.00 H+0 HETATM 143 H UNK 0 10.928 17.211 0.000 0.00 0.00 H+0 HETATM 144 H UNK 0 10.369 13.152 0.000 0.00 0.00 H+0 HETATM 145 H UNK 0 8.763 12.484 0.000 0.00 0.00 H+0 HETATM 146 H UNK 0 6.890 16.566 0.000 0.00 0.00 H+0 HETATM 147 H UNK 0 7.222 13.653 0.000 0.00 0.00 H+0 HETATM 148 H UNK 0 5.835 9.368 0.000 0.00 0.00 H+0 HETATM 149 H UNK 0 5.526 11.721 0.000 0.00 0.00 H+0 HETATM 150 H UNK 0 3.312 9.998 0.000 0.00 0.00 H+0 HETATM 151 H UNK 0 2.571 12.068 0.000 0.00 0.00 H+0 HETATM 152 H UNK 0 8.693 15.462 0.000 0.00 0.00 H+0 HETATM 153 H UNK 0 8.197 23.369 0.000 0.00 0.00 H+0 HETATM 154 H UNK 0 14.635 20.177 0.000 0.00 0.00 H+0 HETATM 155 H UNK 0 15.322 22.898 0.000 0.00 0.00 H+0 HETATM 156 H UNK 0 14.101 23.056 0.000 0.00 0.00 H+0 HETATM 157 H UNK 0 12.077 27.406 0.000 0.00 0.00 H+0 HETATM 158 H UNK 0 7.871 30.522 0.000 0.00 0.00 H+0 HETATM 159 H UNK 0 11.322 30.432 0.000 0.00 0.00 H+0 HETATM 160 H UNK 0 14.156 31.181 0.000 0.00 0.00 H+0 HETATM 161 H UNK 0 13.272 29.863 0.000 0.00 0.00 H+0 HETATM 162 H UNK 0 5.201 22.905 0.000 0.00 0.00 H+0 HETATM 163 H UNK 0 0.211 23.833 0.000 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.514 23.054 0.000 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.505 18.346 0.000 0.00 0.00 H+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 119 136 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 117 137 CONECT 33 32 34 CONECT 34 33 35 37 138 CONECT 35 34 36 CONECT 36 35 CONECT 37 34 38 115 139 CONECT 38 37 39 CONECT 39 38 40 113 140 CONECT 40 39 41 CONECT 41 40 42 44 141 CONECT 42 41 43 CONECT 43 42 CONECT 44 41 45 71 142 CONECT 45 44 46 CONECT 46 45 47 66 143 CONECT 47 46 48 CONECT 48 47 49 51 144 CONECT 49 48 50 CONECT 50 49 CONECT 51 48 52 53 145 CONECT 52 51 CONECT 53 51 54 66 146 CONECT 54 53 55 CONECT 55 54 56 64 147 CONECT 56 55 57 CONECT 57 56 58 60 148 CONECT 58 57 59 CONECT 59 58 CONECT 60 57 61 62 149 CONECT 61 60 CONECT 62 60 63 64 150 CONECT 63 62 CONECT 64 62 55 65 151 CONECT 65 64 CONECT 66 53 46 67 152 CONECT 67 66 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 CONECT 71 44 72 113 153 CONECT 72 71 73 CONECT 73 72 74 83 110 CONECT 74 73 75 CONECT 75 74 76 77 154 CONECT 76 75 CONECT 77 75 78 82 155 CONECT 78 77 79 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 CONECT 82 77 83 84 CONECT 83 82 73 CONECT 84 82 85 86 156 CONECT 85 84 CONECT 86 84 87 89 157 CONECT 87 86 88 CONECT 88 87 CONECT 89 86 90 CONECT 90 89 91 100 107 CONECT 91 90 92 CONECT 92 91 93 94 158 CONECT 93 92 CONECT 94 92 95 99 159 CONECT 95 94 96 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 CONECT 99 94 100 101 CONECT 100 99 90 CONECT 101 99 102 103 160 CONECT 102 101 CONECT 103 101 104 105 161 CONECT 104 103 CONECT 105 103 106 CONECT 106 105 CONECT 107 90 108 109 CONECT 108 107 CONECT 109 107 CONECT 110 73 111 112 CONECT 111 110 CONECT 112 110 CONECT 113 71 39 114 162 CONECT 114 113 CONECT 115 37 116 117 163 CONECT 116 115 CONECT 117 115 32 118 164 CONECT 118 117 CONECT 119 29 120 121 165 CONECT 120 119 CONECT 121 119 122 CONECT 122 121 123 CONECT 123 122 124 CONECT 124 123 125 CONECT 125 124 126 CONECT 126 125 127 CONECT 127 126 128 CONECT 128 127 129 CONECT 129 128 130 CONECT 130 129 131 CONECT 131 130 132 CONECT 132 131 133 CONECT 133 132 134 CONECT 134 133 135 CONECT 135 134 CONECT 136 29 CONECT 137 32 CONECT 138 34 CONECT 139 37 CONECT 140 39 CONECT 141 41 CONECT 142 44 CONECT 143 46 CONECT 144 48 CONECT 145 51 CONECT 146 53 CONECT 147 55 CONECT 148 57 CONECT 149 60 CONECT 150 62 CONECT 151 64 CONECT 152 66 CONECT 153 71 CONECT 154 75 CONECT 155 77 CONECT 156 84 CONECT 157 86 CONECT 158 92 CONECT 159 94 CONECT 160 101 CONECT 161 103 CONECT 162 113 CONECT 163 115 CONECT 164 117 CONECT 165 119 MASTER 0 0 0 0 0 0 0 0 165 0 340 0 END 3D PDB for HMDB0011835 (Ganglioside GD1b (d18:1/26:0))COMPND HMDB0011835 HETATM 1 C1 UNL 1 -3.743 -4.849 -8.897 1.00 0.00 C HETATM 2 C2 UNL 1 -2.704 -5.510 -8.012 1.00 0.00 C HETATM 3 C3 UNL 1 -1.400 -4.786 -8.230 1.00 0.00 C HETATM 4 C4 UNL 1 -0.263 -5.323 -7.409 1.00 0.00 C HETATM 5 C5 UNL 1 -0.557 -5.240 -5.925 1.00 0.00 C HETATM 6 C6 UNL 1 0.640 -5.753 -5.171 1.00 0.00 C HETATM 7 C7 UNL 1 0.441 -5.704 -3.673 1.00 0.00 C HETATM 8 C8 UNL 1 1.719 -6.173 -3.027 1.00 0.00 C HETATM 9 C9 UNL 1 1.663 -6.143 -1.518 1.00 0.00 C HETATM 10 C10 UNL 1 3.013 -6.526 -0.928 1.00 0.00 C HETATM 11 C11 UNL 1 2.980 -6.469 0.581 1.00 0.00 C HETATM 12 C12 UNL 1 4.346 -6.748 1.170 1.00 0.00 C HETATM 13 C13 UNL 1 4.355 -6.654 2.658 1.00 0.00 C HETATM 14 C14 UNL 1 3.927 -5.309 3.149 1.00 0.00 C HETATM 15 C15 UNL 1 4.666 -4.522 3.867 1.00 0.00 C HETATM 16 C16 UNL 1 4.109 -3.176 4.311 1.00 0.00 C HETATM 17 O1 UNL 1 3.339 -3.614 5.422 1.00 0.00 O HETATM 18 C17 UNL 1 5.187 -2.325 4.876 1.00 0.00 C HETATM 19 C18 UNL 1 4.823 -1.243 5.826 1.00 0.00 C HETATM 20 O2 UNL 1 4.051 -1.252 6.864 1.00 0.00 O HETATM 21 C19 UNL 1 2.715 -1.316 6.939 1.00 0.00 C HETATM 22 O3 UNL 1 2.303 0.066 7.360 1.00 0.00 O HETATM 23 C20 UNL 1 0.963 0.200 7.015 1.00 0.00 C HETATM 24 C21 UNL 1 0.466 1.539 7.541 1.00 0.00 C HETATM 25 O4 UNL 1 -0.866 1.665 7.178 1.00 0.00 O HETATM 26 C22 UNL 1 0.096 -0.948 7.388 1.00 0.00 C HETATM 27 O5 UNL 1 -0.404 -1.528 6.256 1.00 0.00 O HETATM 28 C23 UNL 1 -1.731 -1.689 6.143 1.00 0.00 C HETATM 29 O6 UNL 1 -1.939 -3.024 5.815 1.00 0.00 O HETATM 30 C24 UNL 1 -1.397 -3.484 4.665 1.00 0.00 C HETATM 31 C25 UNL 1 0.047 -3.882 4.745 1.00 0.00 C HETATM 32 O7 UNL 1 0.218 -4.899 5.686 1.00 0.00 O HETATM 33 C26 UNL 1 -1.693 -2.549 3.528 1.00 0.00 C HETATM 34 O8 UNL 1 -0.702 -1.596 3.319 1.00 0.00 O HETATM 35 C27 UNL 1 -0.278 -1.473 2.039 1.00 0.00 C HETATM 36 O9 UNL 1 1.085 -1.902 2.025 1.00 0.00 O HETATM 37 C28 UNL 1 1.487 -2.129 0.714 1.00 0.00 C HETATM 38 C29 UNL 1 2.992 -2.314 0.715 1.00 0.00 C HETATM 39 O10 UNL 1 3.457 -2.519 -0.586 1.00 0.00 O HETATM 40 C30 UNL 1 1.105 -0.946 -0.164 1.00 0.00 C HETATM 41 O11 UNL 1 2.049 -0.805 -1.143 1.00 0.00 O HETATM 42 C31 UNL 1 1.047 0.240 0.799 1.00 0.00 C HETATM 43 O12 UNL 1 2.183 0.318 1.558 1.00 0.00 O HETATM 44 C32 UNL 1 2.962 1.448 1.369 1.00 0.00 C HETATM 45 O13 UNL 1 4.194 1.085 0.824 1.00 0.00 O HETATM 46 C33 UNL 1 4.867 2.222 0.362 1.00 0.00 C HETATM 47 C34 UNL 1 6.042 1.782 -0.464 1.00 0.00 C HETATM 48 O14 UNL 1 6.712 2.922 -0.924 1.00 0.00 O HETATM 49 C35 UNL 1 5.324 3.064 1.535 1.00 0.00 C HETATM 50 O15 UNL 1 6.650 2.643 1.790 1.00 0.00 O HETATM 51 C36 UNL 1 4.513 2.821 2.758 1.00 0.00 C HETATM 52 O16 UNL 1 5.259 2.023 3.659 1.00 0.00 O HETATM 53 C37 UNL 1 3.137 2.293 2.565 1.00 0.00 C HETATM 54 O17 UNL 1 2.174 3.310 2.578 1.00 0.00 O HETATM 55 C38 UNL 1 -0.220 -0.034 1.620 1.00 0.00 C HETATM 56 C39 UNL 1 -1.446 0.381 0.845 1.00 0.00 C HETATM 57 C40 UNL 1 -1.421 1.789 0.390 1.00 0.00 C HETATM 58 C41 UNL 1 -1.873 2.925 1.219 1.00 0.00 C HETATM 59 O18 UNL 1 -1.005 2.028 -0.729 1.00 0.00 O HETATM 60 C42 UNL 1 -2.937 -1.757 4.049 1.00 0.00 C HETATM 61 O19 UNL 1 -3.763 -1.351 3.095 1.00 0.00 O HETATM 62 C43 UNL 1 -4.974 -1.973 2.882 1.00 0.00 C HETATM 63 C44 UNL 1 -5.849 -1.824 4.057 1.00 0.00 C HETATM 64 O20 UNL 1 -5.571 -1.223 5.115 1.00 0.00 O HETATM 65 O21 UNL 1 -7.146 -2.385 4.071 1.00 0.00 O HETATM 66 C45 UNL 1 -4.798 -3.461 2.649 1.00 0.00 C HETATM 67 C46 UNL 1 -5.901 -4.093 1.854 1.00 0.00 C HETATM 68 O22 UNL 1 -5.470 -5.349 1.430 1.00 0.00 O HETATM 69 C47 UNL 1 -5.958 -3.230 0.572 1.00 0.00 C HETATM 70 N1 UNL 1 -6.698 -3.871 -0.452 1.00 0.00 N HETATM 71 C48 UNL 1 -6.057 -4.256 -1.658 1.00 0.00 C HETATM 72 C49 UNL 1 -6.748 -4.931 -2.778 1.00 0.00 C HETATM 73 O23 UNL 1 -4.814 -4.016 -1.807 1.00 0.00 O HETATM 74 C50 UNL 1 -6.472 -1.925 1.069 1.00 0.00 C HETATM 75 C51 UNL 1 -7.146 -1.032 0.081 1.00 0.00 C HETATM 76 O24 UNL 1 -7.845 -1.829 -0.839 1.00 0.00 O HETATM 77 C52 UNL 1 -6.348 0.013 -0.587 1.00 0.00 C HETATM 78 C53 UNL 1 -5.074 -0.458 -1.227 1.00 0.00 C HETATM 79 O25 UNL 1 -4.304 0.655 -1.656 1.00 0.00 O HETATM 80 O26 UNL 1 -7.021 0.772 -1.519 1.00 0.00 O HETATM 81 C54 UNL 1 -7.302 2.098 -1.194 1.00 0.00 C HETATM 82 C55 UNL 1 -8.508 2.285 -0.384 1.00 0.00 C HETATM 83 O27 UNL 1 -9.430 1.427 -0.223 1.00 0.00 O HETATM 84 O28 UNL 1 -8.728 3.485 0.303 1.00 0.00 O HETATM 85 C56 UNL 1 -7.801 2.564 -2.649 1.00 0.00 C HETATM 86 C57 UNL 1 -8.243 3.957 -2.525 1.00 0.00 C HETATM 87 O29 UNL 1 -8.703 4.474 -3.762 1.00 0.00 O HETATM 88 C58 UNL 1 -7.061 4.829 -2.064 1.00 0.00 C HETATM 89 N2 UNL 1 -7.645 5.967 -1.430 1.00 0.00 N HETATM 90 C59 UNL 1 -7.941 7.138 -2.209 1.00 0.00 C HETATM 91 C60 UNL 1 -8.535 8.369 -1.694 1.00 0.00 C HETATM 92 O30 UNL 1 -7.666 7.098 -3.434 1.00 0.00 O HETATM 93 C61 UNL 1 -6.001 4.079 -1.388 1.00 0.00 C HETATM 94 C62 UNL 1 -5.306 4.877 -0.289 1.00 0.00 C HETATM 95 O31 UNL 1 -6.147 5.015 0.770 1.00 0.00 O HETATM 96 C63 UNL 1 -4.732 6.186 -0.722 1.00 0.00 C HETATM 97 O32 UNL 1 -3.882 6.042 -1.829 1.00 0.00 O HETATM 98 C64 UNL 1 -3.845 6.705 0.422 1.00 0.00 C HETATM 99 O33 UNL 1 -3.334 7.925 -0.032 1.00 0.00 O HETATM 100 O34 UNL 1 -6.267 2.860 -0.856 1.00 0.00 O HETATM 101 O35 UNL 1 -5.572 -1.287 1.843 1.00 0.00 O HETATM 102 C65 UNL 1 -2.270 -0.794 4.990 1.00 0.00 C HETATM 103 O36 UNL 1 -3.062 0.181 5.501 1.00 0.00 O HETATM 104 C66 UNL 1 0.794 -1.833 8.361 1.00 0.00 C HETATM 105 O37 UNL 1 0.674 -1.201 9.626 1.00 0.00 O HETATM 106 C67 UNL 1 2.251 -2.082 8.145 1.00 0.00 C HETATM 107 O38 UNL 1 2.609 -3.399 8.214 1.00 0.00 O HETATM 108 N3 UNL 1 6.001 -1.746 3.841 1.00 0.00 N HETATM 109 C68 UNL 1 6.910 -2.201 2.919 1.00 0.00 C HETATM 110 O39 UNL 1 7.253 -3.365 2.702 1.00 0.00 O HETATM 111 C69 UNL 1 7.585 -1.152 2.075 1.00 0.00 C HETATM 112 C70 UNL 1 8.249 -1.595 0.855 1.00 0.00 C HETATM 113 C71 UNL 1 7.370 -2.086 -0.280 1.00 0.00 C HETATM 114 C72 UNL 1 8.202 -2.545 -1.430 1.00 0.00 C HETATM 115 C73 UNL 1 7.434 -2.939 -2.632 1.00 0.00 C HETATM 116 C74 UNL 1 6.371 -3.960 -2.457 1.00 0.00 C HETATM 117 C75 UNL 1 5.730 -4.412 -3.710 1.00 0.00 C HETATM 118 C76 UNL 1 5.089 -3.508 -4.643 1.00 0.00 C HETATM 119 C77 UNL 1 3.911 -2.661 -4.227 1.00 0.00 C HETATM 120 C78 UNL 1 3.465 -1.999 -5.527 1.00 0.00 C HETATM 121 C79 UNL 1 2.285 -1.179 -5.560 1.00 0.00 C HETATM 122 C80 UNL 1 2.149 0.113 -4.853 1.00 0.00 C HETATM 123 C81 UNL 1 3.137 1.182 -5.274 1.00 0.00 C HETATM 124 C82 UNL 1 2.843 2.517 -4.751 1.00 0.00 C HETATM 125 C83 UNL 1 2.785 2.786 -3.289 1.00 0.00 C HETATM 126 C84 UNL 1 2.366 4.261 -3.089 1.00 0.00 C HETATM 127 C85 UNL 1 2.286 4.603 -1.644 1.00 0.00 C HETATM 128 C86 UNL 1 1.795 6.030 -1.452 1.00 0.00 C HETATM 129 C87 UNL 1 1.680 6.412 -0.018 1.00 0.00 C HETATM 130 C88 UNL 1 2.965 6.358 0.773 1.00 0.00 C HETATM 131 C89 UNL 1 2.752 6.774 2.207 1.00 0.00 C HETATM 132 C90 UNL 1 2.228 8.181 2.360 1.00 0.00 C HETATM 133 C91 UNL 1 2.063 8.474 3.845 1.00 0.00 C HETATM 134 C92 UNL 1 1.535 9.851 4.106 1.00 0.00 C HETATM 135 C93 UNL 1 2.383 10.967 3.599 1.00 0.00 C HETATM 136 H1 UNL 1 -4.535 -4.341 -8.287 1.00 0.00 H HETATM 137 H2 UNL 1 -4.278 -5.581 -9.532 1.00 0.00 H HETATM 138 H3 UNL 1 -3.296 -4.090 -9.558 1.00 0.00 H HETATM 139 H4 UNL 1 -2.663 -6.580 -8.296 1.00 0.00 H HETATM 140 H5 UNL 1 -3.062 -5.410 -6.962 1.00 0.00 H HETATM 141 H6 UNL 1 -1.566 -3.710 -8.074 1.00 0.00 H HETATM 142 H7 UNL 1 -1.175 -4.896 -9.333 1.00 0.00 H HETATM 143 H8 UNL 1 0.641 -4.746 -7.678 1.00 0.00 H HETATM 144 H9 UNL 1 -0.085 -6.365 -7.736 1.00 0.00 H HETATM 145 H10 UNL 1 -1.472 -5.837 -5.742 1.00 0.00 H HETATM 146 H11 UNL 1 -0.786 -4.184 -5.677 1.00 0.00 H HETATM 147 H12 UNL 1 1.519 -5.167 -5.500 1.00 0.00 H HETATM 148 H13 UNL 1 0.802 -6.803 -5.497 1.00 0.00 H HETATM 149 H14 UNL 1 0.231 -4.627 -3.433 1.00 0.00 H HETATM 150 H15 UNL 1 -0.443 -6.277 -3.402 1.00 0.00 H HETATM 151 H16 UNL 1 1.899 -7.206 -3.406 1.00 0.00 H HETATM 152 H17 UNL 1 2.543 -5.526 -3.359 1.00 0.00 H HETATM 153 H18 UNL 1 0.855 -6.801 -1.147 1.00 0.00 H HETATM 154 H19 UNL 1 1.461 -5.102 -1.186 1.00 0.00 H HETATM 155 H20 UNL 1 3.759 -5.824 -1.335 1.00 0.00 H HETATM 156 H21 UNL 1 3.252 -7.535 -1.291 1.00 0.00 H HETATM 157 H22 UNL 1 2.232 -7.220 0.929 1.00 0.00 H HETATM 158 H23 UNL 1 2.658 -5.479 0.892 1.00 0.00 H HETATM 159 H24 UNL 1 5.090 -6.109 0.662 1.00 0.00 H HETATM 160 H25 UNL 1 4.609 -7.791 0.905 1.00 0.00 H HETATM 161 H26 UNL 1 5.392 -6.811 3.016 1.00 0.00 H HETATM 162 H27 UNL 1 3.719 -7.432 3.083 1.00 0.00 H HETATM 163 H28 UNL 1 2.914 -4.984 2.877 1.00 0.00 H HETATM 164 H29 UNL 1 5.639 -4.779 4.193 1.00 0.00 H HETATM 165 H30 UNL 1 3.554 -2.753 3.511 1.00 0.00 H HETATM 166 H31 UNL 1 2.882 -4.470 5.237 1.00 0.00 H HETATM 167 H32 UNL 1 5.901 -3.049 5.466 1.00 0.00 H HETATM 168 H33 UNL 1 5.882 -0.897 6.221 1.00 0.00 H HETATM 169 H34 UNL 1 4.629 -0.277 5.174 1.00 0.00 H HETATM 170 H35 UNL 1 2.163 -1.449 6.014 1.00 0.00 H HETATM 171 H36 UNL 1 0.984 0.358 5.887 1.00 0.00 H HETATM 172 H37 UNL 1 0.662 1.689 8.600 1.00 0.00 H HETATM 173 H38 UNL 1 1.012 2.358 6.987 1.00 0.00 H HETATM 174 H39 UNL 1 -0.984 1.908 6.230 1.00 0.00 H HETATM 175 H40 UNL 1 -0.802 -0.568 7.954 1.00 0.00 H HETATM 176 H41 UNL 1 -2.354 -1.413 6.982 1.00 0.00 H HETATM 177 H42 UNL 1 -1.938 -4.475 4.465 1.00 0.00 H HETATM 178 H43 UNL 1 0.727 -3.076 4.985 1.00 0.00 H HETATM 179 H44 UNL 1 0.300 -4.353 3.757 1.00 0.00 H HETATM 180 H45 UNL 1 -0.651 -5.350 5.766 1.00 0.00 H HETATM 181 H46 UNL 1 -1.867 -3.014 2.567 1.00 0.00 H HETATM 182 H47 UNL 1 -0.828 -2.058 1.278 1.00 0.00 H HETATM 183 H48 UNL 1 1.042 -3.015 0.255 1.00 0.00 H HETATM 184 H49 UNL 1 3.512 -1.528 1.252 1.00 0.00 H HETATM 185 H50 UNL 1 3.174 -3.251 1.278 1.00 0.00 H HETATM 186 H51 UNL 1 3.277 -3.469 -0.808 1.00 0.00 H HETATM 187 H52 UNL 1 0.104 -1.082 -0.580 1.00 0.00 H HETATM 188 H53 UNL 1 1.816 -1.478 -1.860 1.00 0.00 H HETATM 189 H54 UNL 1 0.901 1.134 0.178 1.00 0.00 H HETATM 190 H55 UNL 1 2.441 2.058 0.595 1.00 0.00 H HETATM 191 H56 UNL 1 4.202 2.776 -0.293 1.00 0.00 H HETATM 192 H57 UNL 1 6.715 1.101 0.065 1.00 0.00 H HETATM 193 H58 UNL 1 5.641 1.240 -1.373 1.00 0.00 H HETATM 194 H59 UNL 1 7.033 2.828 -1.856 1.00 0.00 H HETATM 195 H60 UNL 1 5.384 4.129 1.320 1.00 0.00 H HETATM 196 H61 UNL 1 7.310 3.202 1.345 1.00 0.00 H HETATM 197 H62 UNL 1 4.455 3.816 3.301 1.00 0.00 H HETATM 198 H63 UNL 1 6.064 1.652 3.273 1.00 0.00 H HETATM 199 H64 UNL 1 2.918 1.657 3.475 1.00 0.00 H HETATM 200 H65 UNL 1 1.349 3.075 3.028 1.00 0.00 H HETATM 201 H66 UNL 1 -0.156 0.674 2.497 1.00 0.00 H HETATM 202 H67 UNL 1 -2.321 0.298 1.551 1.00 0.00 H HETATM 203 H68 UNL 1 -1.661 -0.311 0.033 1.00 0.00 H HETATM 204 H69 UNL 1 -2.108 3.794 0.565 1.00 0.00 H HETATM 205 H70 UNL 1 -0.972 3.221 1.844 1.00 0.00 H HETATM 206 H71 UNL 1 -2.746 2.713 1.849 1.00 0.00 H HETATM 207 H72 UNL 1 -3.479 -2.508 4.742 1.00 0.00 H HETATM 208 H73 UNL 1 -7.943 -1.755 4.000 1.00 0.00 H HETATM 209 H74 UNL 1 -4.697 -3.925 3.650 1.00 0.00 H HETATM 210 H75 UNL 1 -3.901 -3.672 1.988 1.00 0.00 H HETATM 211 H76 UNL 1 -6.857 -4.205 2.339 1.00 0.00 H HETATM 212 H77 UNL 1 -5.322 -5.897 2.240 1.00 0.00 H HETATM 213 H78 UNL 1 -4.893 -3.126 0.291 1.00 0.00 H HETATM 214 H79 UNL 1 -7.708 -4.077 -0.343 1.00 0.00 H HETATM 215 H80 UNL 1 -7.820 -4.646 -2.837 1.00 0.00 H HETATM 216 H81 UNL 1 -6.618 -6.041 -2.601 1.00 0.00 H HETATM 217 H82 UNL 1 -6.193 -4.723 -3.714 1.00 0.00 H HETATM 218 H83 UNL 1 -7.373 -2.267 1.754 1.00 0.00 H HETATM 219 H84 UNL 1 -7.994 -0.490 0.632 1.00 0.00 H HETATM 220 H85 UNL 1 -8.775 -1.585 -0.959 1.00 0.00 H HETATM 221 H86 UNL 1 -6.075 0.770 0.249 1.00 0.00 H HETATM 222 H87 UNL 1 -5.206 -1.099 -2.102 1.00 0.00 H HETATM 223 H88 UNL 1 -4.510 -1.013 -0.460 1.00 0.00 H HETATM 224 H89 UNL 1 -4.531 0.836 -2.592 1.00 0.00 H HETATM 225 H90 UNL 1 -9.166 3.512 1.190 1.00 0.00 H HETATM 226 H91 UNL 1 -6.957 2.391 -3.336 1.00 0.00 H HETATM 227 H92 UNL 1 -8.648 1.880 -2.847 1.00 0.00 H HETATM 228 H93 UNL 1 -9.051 4.048 -1.785 1.00 0.00 H HETATM 229 H94 UNL 1 -7.967 4.297 -4.406 1.00 0.00 H HETATM 230 H95 UNL 1 -6.641 5.197 -3.074 1.00 0.00 H HETATM 231 H96 UNL 1 -7.871 5.978 -0.428 1.00 0.00 H HETATM 232 H97 UNL 1 -9.505 8.523 -2.194 1.00 0.00 H HETATM 233 H98 UNL 1 -8.716 8.384 -0.608 1.00 0.00 H HETATM 234 H99 UNL 1 -7.828 9.216 -1.950 1.00 0.00 H HETATM 235 HA0 UNL 1 -5.157 3.914 -2.142 1.00 0.00 H HETATM 236 HA1 UNL 1 -4.459 4.172 0.032 1.00 0.00 H HETATM 237 HA2 UNL 1 -6.113 5.916 1.155 1.00 0.00 H HETATM 238 HA3 UNL 1 -5.531 6.914 -0.897 1.00 0.00 H HETATM 239 HA4 UNL 1 -4.418 6.147 -2.655 1.00 0.00 H HETATM 240 HA5 UNL 1 -4.396 6.913 1.329 1.00 0.00 H HETATM 241 HA6 UNL 1 -3.091 5.953 0.628 1.00 0.00 H HETATM 242 HA7 UNL 1 -4.028 8.413 -0.538 1.00 0.00 H HETATM 243 HA8 UNL 1 -1.364 -0.348 4.467 1.00 0.00 H HETATM 244 HA9 UNL 1 -3.054 0.153 6.492 1.00 0.00 H HETATM 245 HB0 UNL 1 0.227 -2.802 8.531 1.00 0.00 H HETATM 246 HB1 UNL 1 0.108 -0.410 9.597 1.00 0.00 H HETATM 247 HB2 UNL 1 2.856 -1.603 9.006 1.00 0.00 H HETATM 248 HB3 UNL 1 2.389 -3.787 9.073 1.00 0.00 H HETATM 249 HB4 UNL 1 5.828 -0.656 3.777 1.00 0.00 H HETATM 250 HB5 UNL 1 8.383 -0.746 2.777 1.00 0.00 H HETATM 251 HB6 UNL 1 6.894 -0.283 1.944 1.00 0.00 H HETATM 252 HB7 UNL 1 8.975 -2.437 1.113 1.00 0.00 H HETATM 253 HB8 UNL 1 8.938 -0.822 0.414 1.00 0.00 H HETATM 254 HB9 UNL 1 6.738 -1.238 -0.622 1.00 0.00 H HETATM 255 HC0 UNL 1 6.792 -2.947 0.106 1.00 0.00 H HETATM 256 HC1 UNL 1 8.887 -3.383 -1.158 1.00 0.00 H HETATM 257 HC2 UNL 1 8.880 -1.695 -1.757 1.00 0.00 H HETATM 258 HC3 UNL 1 6.988 -1.987 -3.054 1.00 0.00 H HETATM 259 HC4 UNL 1 8.167 -3.234 -3.449 1.00 0.00 H HETATM 260 HC5 UNL 1 6.722 -4.871 -1.916 1.00 0.00 H HETATM 261 HC6 UNL 1 5.577 -3.539 -1.804 1.00 0.00 H HETATM 262 HC7 UNL 1 4.957 -5.238 -3.475 1.00 0.00 H HETATM 263 HC8 UNL 1 6.494 -5.038 -4.316 1.00 0.00 H HETATM 264 HC9 UNL 1 4.674 -4.143 -5.503 1.00 0.00 H HETATM 265 HD0 UNL 1 5.850 -2.872 -5.185 1.00 0.00 H HETATM 266 HD1 UNL 1 4.153 -1.924 -3.462 1.00 0.00 H HETATM 267 HD2 UNL 1 3.090 -3.325 -3.931 1.00 0.00 H HETATM 268 HD3 UNL 1 3.340 -2.851 -6.251 1.00 0.00 H HETATM 269 HD4 UNL 1 4.367 -1.443 -5.901 1.00 0.00 H HETATM 270 HD5 UNL 1 1.858 -1.074 -6.625 1.00 0.00 H HETATM 271 HD6 UNL 1 1.429 -1.830 -5.104 1.00 0.00 H HETATM 272 HD7 UNL 1 1.134 0.554 -4.994 1.00 0.00 H HETATM 273 HD8 UNL 1 2.224 -0.090 -3.763 1.00 0.00 H HETATM 274 HD9 UNL 1 4.196 0.873 -5.064 1.00 0.00 H HETATM 275 HE0 UNL 1 3.069 1.223 -6.394 1.00 0.00 H HETATM 276 HE1 UNL 1 3.601 3.238 -5.193 1.00 0.00 H HETATM 277 HE2 UNL 1 1.876 2.894 -5.243 1.00 0.00 H HETATM 278 HE3 UNL 1 1.964 2.192 -2.834 1.00 0.00 H HETATM 279 HE4 UNL 1 3.698 2.567 -2.738 1.00 0.00 H HETATM 280 HE5 UNL 1 1.439 4.472 -3.645 1.00 0.00 H HETATM 281 HE6 UNL 1 3.182 4.836 -3.601 1.00 0.00 H HETATM 282 HE7 UNL 1 3.338 4.630 -1.268 1.00 0.00 H HETATM 283 HE8 UNL 1 1.615 3.930 -1.123 1.00 0.00 H HETATM 284 HE9 UNL 1 2.441 6.752 -1.961 1.00 0.00 H HETATM 285 HF0 UNL 1 0.756 6.051 -1.870 1.00 0.00 H HETATM 286 HF1 UNL 1 1.292 7.473 0.086 1.00 0.00 H HETATM 287 HF2 UNL 1 0.883 5.812 0.494 1.00 0.00 H HETATM 288 HF3 UNL 1 3.321 5.309 0.732 1.00 0.00 H HETATM 289 HF4 UNL 1 3.753 6.992 0.350 1.00 0.00 H HETATM 290 HF5 UNL 1 2.029 6.063 2.662 1.00 0.00 H HETATM 291 HF6 UNL 1 3.749 6.758 2.716 1.00 0.00 H HETATM 292 HF7 UNL 1 1.251 8.351 1.863 1.00 0.00 H HETATM 293 HF8 UNL 1 3.003 8.875 1.972 1.00 0.00 H HETATM 294 HF9 UNL 1 1.267 7.769 4.198 1.00 0.00 H HETATM 295 HG0 UNL 1 2.969 8.223 4.404 1.00 0.00 H HETATM 296 HG1 UNL 1 1.427 9.945 5.217 1.00 0.00 H HETATM 297 HG2 UNL 1 0.482 9.907 3.727 1.00 0.00 H HETATM 298 HG3 UNL 1 3.294 10.542 3.129 1.00 0.00 H HETATM 299 HG4 UNL 1 1.765 11.542 2.847 1.00 0.00 H HETATM 300 HG5 UNL 1 2.653 11.651 4.436 1.00 0.00 H CONECT 1 2 136 137 138 CONECT 2 3 139 140 CONECT 3 4 141 142 CONECT 4 5 143 144 CONECT 5 6 145 146 CONECT 6 7 147 148 CONECT 7 8 149 150 CONECT 8 9 151 152 CONECT 9 10 153 154 CONECT 10 11 155 156 CONECT 11 12 157 158 CONECT 12 13 159 160 CONECT 13 14 161 162 CONECT 14 15 15 163 CONECT 15 16 164 CONECT 16 17 18 165 CONECT 17 166 CONECT 18 19 108 167 CONECT 19 20 168 169 CONECT 20 21 CONECT 21 22 106 170 CONECT 22 23 CONECT 23 24 26 171 CONECT 24 25 172 173 CONECT 25 174 CONECT 26 27 104 175 CONECT 27 28 CONECT 28 29 102 176 CONECT 29 30 CONECT 30 31 33 177 CONECT 31 32 178 179 CONECT 32 180 CONECT 33 34 60 181 CONECT 34 35 CONECT 35 36 55 182 CONECT 36 37 CONECT 37 38 40 183 CONECT 38 39 184 185 CONECT 39 186 CONECT 40 41 42 187 CONECT 41 188 CONECT 42 43 55 189 CONECT 43 44 CONECT 44 45 53 190 CONECT 45 46 CONECT 46 47 49 191 CONECT 47 48 192 193 CONECT 48 194 CONECT 49 50 51 195 CONECT 50 196 CONECT 51 52 53 197 CONECT 52 198 CONECT 53 54 199 CONECT 54 200 CONECT 55 56 201 CONECT 56 57 202 203 CONECT 57 58 59 59 CONECT 58 204 205 206 CONECT 60 61 102 207 CONECT 61 62 CONECT 62 63 66 101 CONECT 63 64 64 65 CONECT 65 208 CONECT 66 67 209 210 CONECT 67 68 69 211 CONECT 68 212 CONECT 69 70 74 213 CONECT 70 71 214 CONECT 71 72 73 73 CONECT 72 215 216 217 CONECT 74 75 101 218 CONECT 75 76 77 219 CONECT 76 220 CONECT 77 78 80 221 CONECT 78 79 222 223 CONECT 79 224 CONECT 80 81 CONECT 81 82 85 100 CONECT 82 83 83 84 CONECT 84 225 CONECT 85 86 226 227 CONECT 86 87 88 228 CONECT 87 229 CONECT 88 89 93 230 CONECT 89 90 231 CONECT 90 91 92 92 CONECT 91 232 233 234 CONECT 93 94 100 235 CONECT 94 95 96 236 CONECT 95 237 CONECT 96 97 98 238 CONECT 97 239 CONECT 98 99 240 241 CONECT 99 242 CONECT 102 103 243 CONECT 103 244 CONECT 104 105 106 245 CONECT 105 246 CONECT 106 107 247 CONECT 107 248 CONECT 108 109 249 CONECT 109 110 110 111 CONECT 111 112 250 251 CONECT 112 113 252 253 CONECT 113 114 254 255 CONECT 114 115 256 257 CONECT 115 116 258 259 CONECT 116 117 260 261 CONECT 117 118 262 263 CONECT 118 119 264 265 CONECT 119 120 266 267 CONECT 120 121 268 269 CONECT 121 122 270 271 CONECT 122 123 272 273 CONECT 123 124 274 275 CONECT 124 125 276 277 CONECT 125 126 278 279 CONECT 126 127 280 281 CONECT 127 128 282 283 CONECT 128 129 284 285 CONECT 129 130 286 287 CONECT 130 131 288 289 CONECT 131 132 290 291 CONECT 132 133 292 293 CONECT 133 134 294 295 CONECT 134 135 296 297 CONECT 135 298 299 300 END SMILES for HMDB0011835 (Ganglioside GD1b (d18:1/26:0))[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O INCHI for HMDB0011835 (Ganglioside GD1b (d18:1/26:0))InChI=1S/C93H165N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(110)96-58(59(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-124-87-78(118)76(116)81(66(51-101)127-87)130-89-79(119)85(82(67(52-102)128-89)131-86-57(44-54(3)103)80(73(113)64(49-99)125-86)129-88-77(117)75(115)72(112)63(48-98)126-88)135-93(91(122)123)46-61(108)70(95-56(5)105)84(134-93)74(114)65(50-100)132-92(90(120)121)45-60(107)69(94-55(4)104)83(133-92)71(111)62(109)47-97/h40,42,57-67,69-89,97-102,106-109,111-119H,6-39,41,43-53H2,1-5H3,(H,94,104)(H,95,105)(H,96,110)(H,120,121)(H,122,123)/t57-,58+,59-,60+,61+,62-,63-,64-,65-,66-,67-,69-,70-,71-,72+,73+,74-,75+,76-,77-,78-,79-,80-,81-,82+,83?,84?,85-,86+,87-,88+,89+,92-,93+/m1/s1 3D Structure for HMDB0011835 (Ganglioside GD1b (d18:1/26:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C93H165N3O39 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1949.3019 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1948.102022553 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C93H165N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(110)96-58(59(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-124-87-78(118)76(116)81(66(51-101)127-87)130-89-79(119)85(82(67(52-102)128-89)131-86-57(44-54(3)103)80(73(113)64(49-99)125-86)129-88-77(117)75(115)72(112)63(48-98)126-88)135-93(91(122)123)46-61(108)70(95-56(5)105)84(134-93)74(114)65(50-100)132-92(90(120)121)45-60(107)69(94-55(4)104)83(133-92)71(111)62(109)47-97/h40,42,57-67,69-89,97-102,106-109,111-119H,6-39,41,43-53H2,1-5H3,(H,94,104)(H,95,105)(H,96,110)(H,120,121)(H,122,123)/t57-,58+,59-,60+,61+,62-,63-,64-,65-,66-,67-,69-,70-,71-,72+,73+,74-,75+,76-,77-,78-,79-,80-,81-,82+,83?,84?,85-,86+,87-,88+,89+,92-,93+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TVWSWGWMCGEDPH-KDUBURPXSA-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 | FDB028504 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 74854288 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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.