Showing metabocard for Ganglioside GD2 (d18:1/26:0) (HMDB0004931)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2006-05-04 10:11:32 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:02:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0004931 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GD2 (d18:1/26:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GD2 (d18:1/26:0) is a glycosphingolipid (ceramide and oligosaccharide)or oligoglycosylceramide with one or more sialic acids (i.e. n-acetylneuraminic acid) linked on the sugar chain. It is a component the cell plasma membrane which modulates cell signal transduction events. Gangliosides have been found to be highly important in immunology. Ganglioside GD2 carries a net-negative charge at pH 7.0 and is acidic. Gangliosides can amount to 6% of the weight of lipids from brain, but they are found at low levels in all animal tissues. The GD2 ganglioside is a cell surface component that appears on the surface of metastatic melanoma cells and is a marker for the progression of the disease.(PubMed ID 9216084)Gangliosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Gangliosides are very similar to globosides except that they also contain N-acetyl neuraminic acid (NANA) in varying amounts. The specific names for the gangliosides provide information about their structure. The letter G refers to ganglioside, and the subscripts M, D, T and Q indicate that the molecule contains mono-, di-, tri and quatra-sialic acid. The numbered subscripts 1, 2 and 3 refer to the carbohydrate sequence that is attached to the ceramide. In particular, 1 stands for GalGalNAcGalGlc-ceramide, 2 stands for GalNAcGalGlc-ceramide and 3 stands for GalGlc-ceramide. Deficiencies in lysosomal enzymes that degrade the carbohydrate portions of various gangliosides are responsible for a number of lysosomal storage diseases such as Tay-Sachs disease, Sandhoff disease, and GM1 gangliosidosis. The carbohydrate portion of the ganglioside GM1 is the site of attachment of cholera toxin, the protein secreted by Vibrio cholerae. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0004931 (Ganglioside GD2 (d18:1/26:0))
Mrv1652307191923432D
149153 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
1.7186 9.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5268 9.7760 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
2.1680 11.9846 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
3.4732 9.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2154 8.6359 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
4.8560 10.1239 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
5.8571 7.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9722 6.5553 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
4.2140 6.9227 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
3.2984 7.6200 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
3.0245 9.1952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2268 8.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0688 8.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6046 9.4628 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
5.0051 12.0282 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
7.5386 10.3518 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
8.2148 11.6960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9816 11.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3401 10.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8388 11.4032 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
7.3405 13.1820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1748 13.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8710 13.9171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5508 14.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3044 14.7970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0045 13.9163 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
3.7273 15.8423 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
4.8855 16.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3337 17.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4943 17.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4535 18.3191 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
6.6318 16.1969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4572 16.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0007 16.9998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3835 17.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6013 17.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8247 18.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4865 13.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4714 13.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6190 13.9318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7071 10.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2387 9.9140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0290 11.1116 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
3.2385 12.7217 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
0.5353 12.8062 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
-2.2792 11.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3972 12.4043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9460 11.4858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3926 9.8749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5426 9.7678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3285 7.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6963 6.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8095 8.3065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8840 9.9056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4266 12.3289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9008 10.8739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3357 12.1382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5050 14.7385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6589 10.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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108149 1 1 0 0 0
M END
3D MOL for HMDB0004931 (Ganglioside GD2 (d18:1/26:0))HMDB0004931
RDKit 3D
Ganglioside GD2 (d18:1/26:0)
278282 0 0 0 0 0 0 0 0999 V2000
-1.4820 -13.4530 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5454 -12.3064 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7310 -12.4443 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7276 -11.3551 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1714 -9.9836 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2405 -8.9510 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7281 -7.5534 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5196 -7.2433 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7924 -7.3056 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 -6.2720 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1312 -6.3096 -3.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0727 -5.3492 -3.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4982 -5.2775 -3.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9787 -5.0695 -1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6500 -4.0760 -1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1321 -2.8344 -2.0544 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9639 -2.7811 -3.4443 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3704 -1.6458 -1.4223 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5988 -1.6752 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1435 -0.7263 0.8603 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8816 -0.2803 0.9145 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8184 1.0621 1.0672 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0268 1.6049 2.0342 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7204 1.9348 3.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7585 2.8726 3.1099 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6809 0.9632 2.1953 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9180 1.3693 1.1034 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2985 1.9401 1.4303 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2726 1.2818 0.7503 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1502 1.9963 0.0584 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8002 2.3439 -1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6979 1.1243 -2.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6900 3.1850 0.9622 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8510 3.4963 0.5468 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0589 3.5706 0.2577 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2839 4.0668 -0.9897 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2479 4.9857 -1.1892 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7357 6.3921 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7545 7.3486 -1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5095 4.7105 -0.4040 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3888 5.7656 -0.6432 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2823 4.5618 1.0453 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6792 5.6940 1.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8645 4.2870 1.3892 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9268 3.2170 2.4171 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4089 3.3931 3.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4712 2.2808 4.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8594 4.4295 4.0834 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5770 4.1188 1.1218 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6474 5.1358 0.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3115 6.4063 0.5780 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1052 6.9562 1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9292 8.1290 2.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 6.2764 2.3078 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4706 7.3519 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8674 8.6964 -0.3116 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9607 9.3999 -1.5412 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5404 8.5591 0.1255 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9315 9.8367 0.7162 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0470 10.5471 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4735 11.8460 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0004931 (Ganglioside GD2 (d18:1/26:0))
Mrv1652307191923432D
149153 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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-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
1.7186 9.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5268 9.7760 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
2.1680 11.9846 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
3.4732 9.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2154 8.6359 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
4.8560 10.1239 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
5.8571 7.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9722 6.5553 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
4.2140 6.9227 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
3.2984 7.6200 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
3.0245 9.1952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2268 8.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0688 8.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6046 9.4628 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
5.0051 12.0282 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
7.5386 10.3518 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
8.2148 11.6960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9816 11.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3401 10.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8388 11.4032 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
7.3405 13.1820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1748 13.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8710 13.9171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5508 14.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3044 14.7970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0045 13.9163 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
3.7273 15.8423 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
4.8855 16.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3337 17.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4943 17.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4535 18.3191 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
6.6318 16.1969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4572 16.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0007 16.9998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3835 17.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6013 17.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8247 18.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4865 13.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4714 13.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6190 13.9318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7071 10.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2387 9.9140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0290 11.1116 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
3.2385 12.7217 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
0.5353 12.8062 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
-2.2792 11.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1890 9.9267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2059 11.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3972 12.4043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9460 11.4858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3926 9.8749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 10.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5426 9.7678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3285 7.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6963 6.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8095 8.3065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8840 9.9056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4266 12.3289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9008 10.8739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3357 12.1382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6358 12.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5050 14.7385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5995 16.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5009 16.8026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5052 15.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9140 17.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 12.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0261 12.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5909 10.8812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6589 10.2251 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
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
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
53 55 1 0 0 0 0
46 55 1 0 0 0 0
55 56 1 1 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 2 0 0 0 0
44 60 1 0 0 0 0
60 61 1 1 0 0 0
62 61 1 1 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 1 0 0 0
64 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
66 71 1 0 0 0 0
71 72 1 0 0 0 0
62 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 1 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
75 78 1 6 0 0 0
79 78 1 6 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 6 0 0 0
81 83 1 0 0 0 0
83 84 1 1 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 2 0 0 0 0
83 88 1 0 0 0 0
88 89 1 0 0 0 0
79 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 1 1 0 0 0
90 92 1 0 0 0 0
92 93 1 1 0 0 0
92 94 1 0 0 0 0
94 95 1 0 0 0 0
79 96 1 1 0 0 0
96 97 1 0 0 0 0
96 98 2 0 0 0 0
62 99 1 6 0 0 0
99100 1 0 0 0 0
99101 2 0 0 0 0
60102 1 0 0 0 0
39102 1 0 0 0 0
102103 1 6 0 0 0
37104 1 0 0 0 0
104105 1 1 0 0 0
104106 1 0 0 0 0
32106 1 0 0 0 0
106107 1 6 0 0 0
29108 1 0 0 0 0
108109 1 1 0 0 0
108110 1 0 0 0 0
110111 2 0 0 0 0
111112 1 4 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
29125 1 6 0 0 0
32126 1 6 0 0 0
34127 1 6 0 0 0
37128 1 1 0 0 0
39129 1 6 0 0 0
41130 1 6 0 0 0
44131 1 6 0 0 0
46132 1 1 0 0 0
48133 1 1 0 0 0
51134 1 1 0 0 0
53135 1 1 0 0 0
55136 1 6 0 0 0
60137 1 6 0 0 0
64138 1 6 0 0 0
66139 1 1 0 0 0
73140 1 6 0 0 0
75141 1 1 0 0 0
81142 1 1 0 0 0
83143 1 6 0 0 0
90144 1 6 0 0 0
92145 1 1 0 0 0
102146 1 1 0 0 0
104147 1 6 0 0 0
106148 1 1 0 0 0
108149 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0004931
> <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@@]1([H])NC(C)=O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C86H154N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(103)90-55(56(99)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-115-81-73(109)72(108)75(62(49-94)117-81)119-82-74(110)79(76(63(50-95)118-82)120-80-67(89-54(5)98)71(107)69(105)60(47-92)116-80)124-86(84(113)114)45-58(101)66(88-53(4)97)78(123-86)70(106)61(48-93)121-85(83(111)112)44-57(100)65(87-52(3)96)77(122-85)68(104)59(102)46-91/h40,42,55-63,65-82,91-95,99-102,104-110H,6-39,41,43-51H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,103)(H,111,112)(H,113,114)/t55-,56+,57-,58-,59+,60+,61+,62+,63+,65+,66+,67+,68+,69-,70+,71+,72+,73+,74+,75+,76-,77?,78?,79+,80-,81+,82-,85+,86-/m0/s1
> <INCHI_KEY>
RAJYONVJQNVGEK-SCBVKSGCSA-N
> <FORMULA>
C86H154N4O34
> <MOLECULAR_WEIGHT>
1788.1494
> <EXACT_MASS>
1787.044448096
> <JCHEM_ACCEPTOR_COUNT>
34
> <JCHEM_ATOM_COUNT>
278
> <JCHEM_AVERAGE_POLARIZABILITY>
200.70826105610286
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <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-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(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}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
2.81
> <JCHEM_LOGP>
4.906031769666666
> <ALOGPS_LOGS>
-4.44
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.118054003223601
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4492356253686416
> <JCHEM_PKA_STRONGEST_BASIC>
-3.685478687168658
> <JCHEM_POLAR_SURFACE_AREA>
606.9800000000002
> <JCHEM_REFRACTIVITY>
440.6694999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
64
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.56e-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-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(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}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0004931 (Ganglioside GD2 (d18:1/26:0))HMDB0004931
RDKit 3D
Ganglioside GD2 (d18:1/26:0)
278282 0 0 0 0 0 0 0 0999 V2000
-1.4820 -13.4530 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5454 -12.3064 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7310 -12.4443 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7276 -11.3551 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1714 -9.9836 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2405 -8.9510 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7281 -7.5534 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5196 -7.2433 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7924 -7.3056 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 -6.2720 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1312 -6.3096 -3.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0727 -5.3492 -3.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4982 -5.2775 -3.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9787 -5.0695 -1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6500 -4.0760 -1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1321 -2.8344 -2.0544 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9639 -2.7811 -3.4443 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3704 -1.6458 -1.4223 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5988 -1.6752 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1435 -0.7263 0.8603 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8816 -0.2803 0.9145 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8184 1.0621 1.0672 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0268 1.6049 2.0342 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7204 1.9348 3.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7585 2.8726 3.1099 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6809 0.9632 2.1953 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9180 1.3693 1.1034 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2985 1.9401 1.4303 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2726 1.2818 0.7503 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1502 1.9963 0.0584 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8002 2.3439 -1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6979 1.1243 -2.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6900 3.1850 0.9622 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8510 3.4963 0.5468 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0589 3.5706 0.2577 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2839 4.0668 -0.9897 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2479 4.9857 -1.1892 C 0 0 2 0 0 0 0 0 0 0 0 0
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87218 1 0
87219 1 0
88220 1 0
91221 1 6
92222 1 0
93223 1 6
94224 1 0
95225 1 1
96226 1 0
97227 1 0
100228 1 0
100229 1 0
101230 1 0
101231 1 0
102232 1 0
102233 1 0
103234 1 0
103235 1 0
104236 1 0
104237 1 0
105238 1 0
105239 1 0
106240 1 0
106241 1 0
107242 1 0
107243 1 0
108244 1 0
108245 1 0
109246 1 0
109247 1 0
110248 1 0
110249 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
124278 1 0
M END
PDB for HMDB0004931 (Ganglioside GD2 (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 3.208 18.557 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 4.717 18.249 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 22.371 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 6.483 17.756 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 6.002 16.120 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 9.065 18.898 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 10.933 13.777 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 11.148 12.237 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 7.866 12.922 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 6.157 14.224 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 7.512 16.944 0.000 0.00 0.00 C+0 HETATM 56 N UNK 0 5.646 17.164 0.000 0.00 0.00 N+0 HETATM 57 C UNK 0 4.157 16.653 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 3.862 15.141 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 2.995 17.664 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 8.055 21.561 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 9.343 22.453 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 10.722 21.561 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 11.712 20.381 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 13.229 20.648 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 14.072 19.323 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 13.755 22.095 0.000 0.00 0.00 C+0 HETATM 67 N UNK 0 15.334 21.833 0.000 0.00 0.00 N+0 HETATM 68 C UNK 0 16.766 21.156 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 17.435 19.752 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 18.366 21.286 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 12.766 23.275 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 11.249 23.008 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 13.702 24.606 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 15.260 24.772 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 12.826 25.979 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 14.095 26.944 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 15.502 27.621 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 11.208 25.977 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 9.796 26.814 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 8.462 27.584 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 8.462 29.124 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 6.958 29.572 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 9.796 29.894 0.000 0.00 0.00 C+0 HETATM 84 N UNK 0 9.120 31.357 0.000 0.00 0.00 N+0 HETATM 85 C UNK 0 8.090 32.645 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 6.523 32.666 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 8.313 34.196 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 11.130 29.124 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 11.130 27.584 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 12.379 30.234 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 13.920 30.325 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 13.068 31.733 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 11.916 32.878 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 14.189 32.937 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 14.606 34.432 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 8.375 25.984 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 8.347 24.482 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 6.755 26.006 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 10.653 19.828 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 11.646 18.506 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 9.387 20.742 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 6.721 22.331 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 6.045 23.747 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 1.387 22.331 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 0.999 23.905 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 0.053 21.561 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 -1.281 22.331 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 -3.948 17.711 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 -2.614 16.941 0.000 0.00 0.00 O+0 HETATM 110 C UNK 0 -5.282 16.941 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 -5.282 15.401 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 -3.948 14.631 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 -3.948 13.091 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 -2.614 12.321 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 -2.614 10.781 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 -1.281 10.011 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 -1.281 8.471 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 0.053 7.701 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 0.053 6.161 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 1.387 5.391 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 1.387 3.851 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 2.720 3.081 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 2.720 1.541 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 4.054 0.771 0.000 0.00 0.00 C+0 HETATM 125 H UNK 0 -4.255 20.841 0.000 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.353 18.530 0.000 0.00 0.00 H+0 HETATM 127 H UNK 0 4.118 20.617 0.000 0.00 0.00 H+0 HETATM 128 H UNK 0 2.608 23.155 0.000 0.00 0.00 H+0 HETATM 129 H UNK 0 3.633 21.440 0.000 0.00 0.00 H+0 HETATM 130 H UNK 0 8.200 18.433 0.000 0.00 0.00 H+0 HETATM 131 H UNK 0 9.585 19.875 0.000 0.00 0.00 H+0 HETATM 132 H UNK 0 10.346 18.233 0.000 0.00 0.00 H+0 HETATM 133 H UNK 0 9.947 13.262 0.000 0.00 0.00 H+0 HETATM 134 H UNK 0 6.900 12.940 0.000 0.00 0.00 H+0 HETATM 135 H UNK 0 5.244 15.505 0.000 0.00 0.00 H+0 HETATM 136 H UNK 0 7.250 18.490 0.000 0.00 0.00 H+0 HETATM 137 H UNK 0 8.263 23.014 0.000 0.00 0.00 H+0 HETATM 138 H UNK 0 14.748 20.298 0.000 0.00 0.00 H+0 HETATM 139 H UNK 0 15.560 22.658 0.000 0.00 0.00 H+0 HETATM 140 H UNK 0 14.253 23.163 0.000 0.00 0.00 H+0 HETATM 141 H UNK 0 12.143 27.512 0.000 0.00 0.00 H+0 HETATM 142 H UNK 0 8.586 30.475 0.000 0.00 0.00 H+0 HETATM 143 H UNK 0 10.268 31.365 0.000 0.00 0.00 H+0 HETATM 144 H UNK 0 14.010 29.347 0.000 0.00 0.00 H+0 HETATM 145 H UNK 0 14.773 31.776 0.000 0.00 0.00 H+0 HETATM 146 H UNK 0 5.229 22.785 0.000 0.00 0.00 H+0 HETATM 147 H UNK 0 1.915 24.105 0.000 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.103 20.312 0.000 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.963 19.087 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 30 108 125 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 106 126 CONECT 33 32 34 CONECT 34 33 35 37 127 CONECT 35 34 36 CONECT 36 35 CONECT 37 34 38 104 128 CONECT 38 37 39 CONECT 39 38 40 102 129 CONECT 40 39 41 CONECT 41 40 42 44 130 CONECT 42 41 43 CONECT 43 42 CONECT 44 41 45 60 131 CONECT 45 44 46 CONECT 46 45 47 55 132 CONECT 47 46 48 CONECT 48 47 49 51 133 CONECT 49 48 50 CONECT 50 49 CONECT 51 48 52 53 134 CONECT 52 51 CONECT 53 51 54 55 135 CONECT 54 53 CONECT 55 53 46 56 136 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 CONECT 60 44 61 102 137 CONECT 61 60 62 CONECT 62 61 63 72 99 CONECT 63 62 64 CONECT 64 63 65 66 138 CONECT 65 64 CONECT 66 64 67 71 139 CONECT 67 66 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 CONECT 71 66 72 73 CONECT 72 71 62 CONECT 73 71 74 75 140 CONECT 74 73 CONECT 75 73 76 78 141 CONECT 76 75 77 CONECT 77 76 CONECT 78 75 79 CONECT 79 78 80 89 96 CONECT 80 79 81 CONECT 81 80 82 83 142 CONECT 82 81 CONECT 83 81 84 88 143 CONECT 84 83 85 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 CONECT 88 83 89 90 CONECT 89 88 79 CONECT 90 88 91 92 144 CONECT 91 90 CONECT 92 90 93 94 145 CONECT 93 92 CONECT 94 92 95 CONECT 95 94 CONECT 96 79 97 98 CONECT 97 96 CONECT 98 96 CONECT 99 62 100 101 CONECT 100 99 CONECT 101 99 CONECT 102 60 39 103 146 CONECT 103 102 CONECT 104 37 105 106 147 CONECT 105 104 CONECT 106 104 32 107 148 CONECT 107 106 CONECT 108 29 109 110 149 CONECT 109 108 CONECT 110 108 111 CONECT 111 110 112 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 CONECT 125 29 CONECT 126 32 CONECT 127 34 CONECT 128 37 CONECT 129 39 CONECT 130 41 CONECT 131 44 CONECT 132 46 CONECT 133 48 CONECT 134 51 CONECT 135 53 CONECT 136 55 CONECT 137 60 CONECT 138 64 CONECT 139 66 CONECT 140 73 CONECT 141 75 CONECT 142 81 CONECT 143 83 CONECT 144 90 CONECT 145 92 CONECT 146 102 CONECT 147 104 CONECT 148 106 CONECT 149 108 MASTER 0 0 0 0 0 0 0 0 149 0 306 0 END 3D PDB for HMDB0004931 (Ganglioside GD2 (d18:1/26:0))COMPND HMDB0004931 HETATM 1 C1 UNL 1 -1.482 -13.453 0.647 1.00 0.00 C HETATM 2 C2 UNL 1 -0.545 -12.306 0.275 1.00 0.00 C HETATM 3 C3 UNL 1 0.731 -12.444 1.069 1.00 0.00 C HETATM 4 C4 UNL 1 1.728 -11.355 0.774 1.00 0.00 C HETATM 5 C5 UNL 1 1.171 -9.984 1.089 1.00 0.00 C HETATM 6 C6 UNL 1 2.241 -8.951 0.774 1.00 0.00 C HETATM 7 C7 UNL 1 1.728 -7.553 1.070 1.00 0.00 C HETATM 8 C8 UNL 1 0.520 -7.243 0.231 1.00 0.00 C HETATM 9 C9 UNL 1 0.792 -7.306 -1.261 1.00 0.00 C HETATM 10 C10 UNL 1 1.873 -6.272 -1.620 1.00 0.00 C HETATM 11 C11 UNL 1 2.131 -6.310 -3.093 1.00 0.00 C HETATM 12 C12 UNL 1 3.073 -5.349 -3.659 1.00 0.00 C HETATM 13 C13 UNL 1 4.498 -5.278 -3.337 1.00 0.00 C HETATM 14 C14 UNL 1 4.979 -5.070 -1.992 1.00 0.00 C HETATM 15 C15 UNL 1 5.650 -4.076 -1.456 1.00 0.00 C HETATM 16 C16 UNL 1 6.132 -2.834 -2.054 1.00 0.00 C HETATM 17 O1 UNL 1 5.964 -2.781 -3.444 1.00 0.00 O HETATM 18 C17 UNL 1 5.370 -1.646 -1.422 1.00 0.00 C HETATM 19 C18 UNL 1 5.599 -1.675 0.042 1.00 0.00 C HETATM 20 O2 UNL 1 5.144 -0.726 0.860 1.00 0.00 O HETATM 21 C19 UNL 1 3.882 -0.280 0.914 1.00 0.00 C HETATM 22 O3 UNL 1 3.818 1.062 1.067 1.00 0.00 O HETATM 23 C20 UNL 1 3.027 1.605 2.034 1.00 0.00 C HETATM 24 C21 UNL 1 3.720 1.935 3.335 1.00 0.00 C HETATM 25 O4 UNL 1 4.759 2.873 3.110 1.00 0.00 O HETATM 26 C22 UNL 1 1.681 0.963 2.195 1.00 0.00 C HETATM 27 O5 UNL 1 0.918 1.369 1.103 1.00 0.00 O HETATM 28 C23 UNL 1 -0.298 1.940 1.430 1.00 0.00 C HETATM 29 O6 UNL 1 -1.273 1.282 0.750 1.00 0.00 O HETATM 30 C24 UNL 1 -2.150 1.996 0.058 1.00 0.00 C HETATM 31 C25 UNL 1 -1.800 2.344 -1.292 1.00 0.00 C HETATM 32 O7 UNL 1 -1.698 1.124 -2.031 1.00 0.00 O HETATM 33 C26 UNL 1 -2.690 3.185 0.962 1.00 0.00 C HETATM 34 O8 UNL 1 -3.851 3.496 0.547 1.00 0.00 O HETATM 35 C27 UNL 1 -5.059 3.571 0.258 1.00 0.00 C HETATM 36 O9 UNL 1 -5.284 4.067 -0.990 1.00 0.00 O HETATM 37 C28 UNL 1 -6.248 4.986 -1.189 1.00 0.00 C HETATM 38 C29 UNL 1 -5.736 6.392 -1.031 1.00 0.00 C HETATM 39 O10 UNL 1 -6.755 7.349 -1.237 1.00 0.00 O HETATM 40 C30 UNL 1 -7.509 4.711 -0.404 1.00 0.00 C HETATM 41 O11 UNL 1 -8.389 5.766 -0.643 1.00 0.00 O HETATM 42 C31 UNL 1 -7.282 4.562 1.045 1.00 0.00 C HETATM 43 O12 UNL 1 -7.679 5.694 1.782 1.00 0.00 O HETATM 44 C32 UNL 1 -5.865 4.287 1.389 1.00 0.00 C HETATM 45 N1 UNL 1 -5.927 3.217 2.417 1.00 0.00 N HETATM 46 C33 UNL 1 -5.409 3.393 3.681 1.00 0.00 C HETATM 47 C34 UNL 1 -5.471 2.281 4.723 1.00 0.00 C HETATM 48 O13 UNL 1 -4.859 4.430 4.083 1.00 0.00 O HETATM 49 C35 UNL 1 -1.577 4.119 1.122 1.00 0.00 C HETATM 50 O14 UNL 1 -1.647 5.136 0.182 1.00 0.00 O HETATM 51 C36 UNL 1 -1.311 6.406 0.578 1.00 0.00 C HETATM 52 C37 UNL 1 -2.105 6.956 1.693 1.00 0.00 C HETATM 53 O15 UNL 1 -1.929 8.129 2.189 1.00 0.00 O HETATM 54 O16 UNL 1 -3.110 6.276 2.308 1.00 0.00 O HETATM 55 C38 UNL 1 -1.471 7.352 -0.584 1.00 0.00 C HETATM 56 C39 UNL 1 -0.867 8.696 -0.312 1.00 0.00 C HETATM 57 O17 UNL 1 -0.961 9.400 -1.541 1.00 0.00 O HETATM 58 C40 UNL 1 0.540 8.559 0.126 1.00 0.00 C HETATM 59 N2 UNL 1 0.931 9.837 0.716 1.00 0.00 N HETATM 60 C41 UNL 1 2.047 10.547 0.234 1.00 0.00 C HETATM 61 C42 UNL 1 2.474 11.846 0.806 1.00 0.00 C HETATM 62 O18 UNL 1 2.709 10.061 -0.719 1.00 0.00 O HETATM 63 C43 UNL 1 0.693 7.492 1.173 1.00 0.00 C HETATM 64 C44 UNL 1 2.101 7.197 1.507 1.00 0.00 C HETATM 65 O19 UNL 1 2.741 8.288 2.177 1.00 0.00 O HETATM 66 C45 UNL 1 3.065 6.623 0.514 1.00 0.00 C HETATM 67 C46 UNL 1 4.064 5.764 1.398 1.00 0.00 C HETATM 68 O20 UNL 1 4.547 6.641 2.410 1.00 0.00 O HETATM 69 O21 UNL 1 2.512 5.869 -0.427 1.00 0.00 O HETATM 70 C47 UNL 1 2.986 5.935 -1.745 1.00 0.00 C HETATM 71 C48 UNL 1 1.858 5.230 -2.525 1.00 0.00 C HETATM 72 O22 UNL 1 1.973 4.958 -3.743 1.00 0.00 O HETATM 73 O23 UNL 1 0.705 4.890 -1.905 1.00 0.00 O HETATM 74 C49 UNL 1 4.125 5.033 -1.911 1.00 0.00 C HETATM 75 C50 UNL 1 4.746 5.225 -3.315 1.00 0.00 C HETATM 76 O24 UNL 1 5.975 4.495 -3.286 1.00 0.00 O HETATM 77 C51 UNL 1 5.125 6.703 -3.339 1.00 0.00 C HETATM 78 N3 UNL 1 5.924 6.990 -4.480 1.00 0.00 N HETATM 79 C52 UNL 1 6.234 6.076 -5.481 1.00 0.00 C HETATM 80 C53 UNL 1 7.142 6.581 -6.620 1.00 0.00 C HETATM 81 O25 UNL 1 5.904 4.890 -5.630 1.00 0.00 O HETATM 82 C54 UNL 1 3.984 7.599 -3.101 1.00 0.00 C HETATM 83 C55 UNL 1 3.367 8.065 -4.420 1.00 0.00 C HETATM 84 O26 UNL 1 4.338 8.557 -5.284 1.00 0.00 O HETATM 85 C56 UNL 1 2.400 9.215 -4.222 1.00 0.00 C HETATM 86 O27 UNL 1 1.360 8.898 -3.395 1.00 0.00 O HETATM 87 C57 UNL 1 1.801 9.538 -5.586 1.00 0.00 C HETATM 88 O28 UNL 1 2.733 9.874 -6.536 1.00 0.00 O HETATM 89 O29 UNL 1 2.971 7.156 -2.331 1.00 0.00 O HETATM 90 O30 UNL 1 0.043 6.320 0.889 1.00 0.00 O HETATM 91 C58 UNL 1 -0.241 3.406 1.163 1.00 0.00 C HETATM 92 O31 UNL 1 0.449 3.957 2.288 1.00 0.00 O HETATM 93 C59 UNL 1 1.784 -0.547 2.222 1.00 0.00 C HETATM 94 O32 UNL 1 1.241 -1.047 3.398 1.00 0.00 O HETATM 95 C60 UNL 1 3.183 -1.030 2.075 1.00 0.00 C HETATM 96 O33 UNL 1 3.086 -2.369 1.621 1.00 0.00 O HETATM 97 N4 UNL 1 3.993 -1.801 -1.724 1.00 0.00 N HETATM 98 C61 UNL 1 3.192 -1.192 -2.723 1.00 0.00 C HETATM 99 O34 UNL 1 3.678 -0.401 -3.540 1.00 0.00 O HETATM 100 C62 UNL 1 1.792 -1.553 -2.718 1.00 0.00 C HETATM 101 C63 UNL 1 0.960 -1.348 -3.961 1.00 0.00 C HETATM 102 C64 UNL 1 -0.432 -1.832 -3.565 1.00 0.00 C HETATM 103 C65 UNL 1 -1.501 -1.832 -4.532 1.00 0.00 C HETATM 104 C66 UNL 1 -1.342 -2.723 -5.748 1.00 0.00 C HETATM 105 C67 UNL 1 -1.081 -4.147 -5.334 1.00 0.00 C HETATM 106 C68 UNL 1 -2.039 -4.763 -4.402 1.00 0.00 C HETATM 107 C69 UNL 1 -3.453 -4.913 -4.809 1.00 0.00 C HETATM 108 C70 UNL 1 -4.236 -5.560 -3.640 1.00 0.00 C HETATM 109 C71 UNL 1 -4.251 -4.709 -2.427 1.00 0.00 C HETATM 110 C72 UNL 1 -4.946 -5.356 -1.221 1.00 0.00 C HETATM 111 C73 UNL 1 -4.884 -4.362 -0.067 1.00 0.00 C HETATM 112 C74 UNL 1 -5.476 -4.988 1.158 1.00 0.00 C HETATM 113 C75 UNL 1 -5.438 -4.017 2.310 1.00 0.00 C HETATM 114 C76 UNL 1 -5.958 -4.600 3.571 1.00 0.00 C HETATM 115 C77 UNL 1 -5.167 -5.784 4.066 1.00 0.00 C HETATM 116 C78 UNL 1 -3.714 -5.422 4.304 1.00 0.00 C HETATM 117 C79 UNL 1 -3.497 -4.348 5.298 1.00 0.00 C HETATM 118 C80 UNL 1 -3.982 -4.625 6.688 1.00 0.00 C HETATM 119 C81 UNL 1 -3.327 -5.823 7.323 1.00 0.00 C HETATM 120 C82 UNL 1 -1.819 -5.641 7.414 1.00 0.00 C HETATM 121 C83 UNL 1 -1.437 -4.441 8.229 1.00 0.00 C HETATM 122 C84 UNL 1 0.073 -4.344 8.259 1.00 0.00 C HETATM 123 C85 UNL 1 0.477 -3.125 9.101 1.00 0.00 C HETATM 124 C86 UNL 1 2.011 -3.064 9.112 1.00 0.00 C HETATM 125 H1 UNL 1 -0.896 -14.398 0.583 1.00 0.00 H HETATM 126 H2 UNL 1 -1.843 -13.345 1.706 1.00 0.00 H HETATM 127 H3 UNL 1 -2.342 -13.440 -0.022 1.00 0.00 H HETATM 128 H4 UNL 1 -1.053 -11.349 0.475 1.00 0.00 H HETATM 129 H5 UNL 1 -0.369 -12.392 -0.801 1.00 0.00 H HETATM 130 H6 UNL 1 0.489 -12.360 2.157 1.00 0.00 H HETATM 131 H7 UNL 1 1.193 -13.424 0.890 1.00 0.00 H HETATM 132 H8 UNL 1 1.956 -11.427 -0.314 1.00 0.00 H HETATM 133 H9 UNL 1 2.672 -11.553 1.313 1.00 0.00 H HETATM 134 H10 UNL 1 0.865 -9.933 2.148 1.00 0.00 H HETATM 135 H11 UNL 1 0.257 -9.813 0.483 1.00 0.00 H HETATM 136 H12 UNL 1 3.098 -9.134 1.448 1.00 0.00 H HETATM 137 H13 UNL 1 2.566 -9.030 -0.259 1.00 0.00 H HETATM 138 H14 UNL 1 1.403 -7.524 2.132 1.00 0.00 H HETATM 139 H15 UNL 1 2.528 -6.844 0.884 1.00 0.00 H HETATM 140 H16 UNL 1 0.239 -6.183 0.497 1.00 0.00 H HETATM 141 H17 UNL 1 -0.347 -7.867 0.510 1.00 0.00 H HETATM 142 H18 UNL 1 1.158 -8.290 -1.569 1.00 0.00 H HETATM 143 H19 UNL 1 -0.131 -7.036 -1.776 1.00 0.00 H HETATM 144 H20 UNL 1 1.548 -5.270 -1.298 1.00 0.00 H HETATM 145 H21 UNL 1 2.756 -6.638 -1.092 1.00 0.00 H HETATM 146 H22 UNL 1 1.112 -6.096 -3.571 1.00 0.00 H HETATM 147 H23 UNL 1 2.315 -7.370 -3.422 1.00 0.00 H HETATM 148 H24 UNL 1 2.994 -5.434 -4.817 1.00 0.00 H HETATM 149 H25 UNL 1 2.589 -4.306 -3.538 1.00 0.00 H HETATM 150 H26 UNL 1 4.979 -6.298 -3.651 1.00 0.00 H HETATM 151 H27 UNL 1 4.974 -4.606 -4.113 1.00 0.00 H HETATM 152 H28 UNL 1 4.782 -5.918 -1.282 1.00 0.00 H HETATM 153 H29 UNL 1 5.915 -4.220 -0.386 1.00 0.00 H HETATM 154 H30 UNL 1 7.208 -2.631 -1.882 1.00 0.00 H HETATM 155 H31 UNL 1 6.719 -2.358 -3.908 1.00 0.00 H HETATM 156 H32 UNL 1 5.733 -0.712 -1.935 1.00 0.00 H HETATM 157 H33 UNL 1 5.249 -2.682 0.453 1.00 0.00 H HETATM 158 H34 UNL 1 6.725 -1.760 0.205 1.00 0.00 H HETATM 159 H35 UNL 1 3.196 -0.589 0.063 1.00 0.00 H HETATM 160 H36 UNL 1 2.772 2.656 1.619 1.00 0.00 H HETATM 161 H37 UNL 1 3.051 2.406 4.058 1.00 0.00 H HETATM 162 H38 UNL 1 4.243 1.041 3.704 1.00 0.00 H HETATM 163 H39 UNL 1 4.644 3.694 3.609 1.00 0.00 H HETATM 164 H40 UNL 1 1.233 1.277 3.158 1.00 0.00 H HETATM 165 H41 UNL 1 -0.441 1.797 2.520 1.00 0.00 H HETATM 166 H42 UNL 1 -3.073 1.279 -0.009 1.00 0.00 H HETATM 167 H43 UNL 1 -2.535 2.938 -1.877 1.00 0.00 H HETATM 168 H44 UNL 1 -0.786 2.750 -1.362 1.00 0.00 H HETATM 169 H45 UNL 1 -1.638 1.316 -2.987 1.00 0.00 H HETATM 170 H46 UNL 1 -2.801 2.529 1.897 1.00 0.00 H HETATM 171 H47 UNL 1 -5.681 2.579 0.311 1.00 0.00 H HETATM 172 H48 UNL 1 -6.554 4.902 -2.279 1.00 0.00 H HETATM 173 H49 UNL 1 -4.951 6.643 -1.778 1.00 0.00 H HETATM 174 H50 UNL 1 -5.228 6.563 -0.047 1.00 0.00 H HETATM 175 H51 UNL 1 -6.322 8.230 -1.018 1.00 0.00 H HETATM 176 H52 UNL 1 -7.990 3.817 -0.878 1.00 0.00 H HETATM 177 H53 UNL 1 -9.316 5.464 -0.823 1.00 0.00 H HETATM 178 H54 UNL 1 -7.967 3.728 1.395 1.00 0.00 H HETATM 179 H55 UNL 1 -8.584 5.601 2.143 1.00 0.00 H HETATM 180 H56 UNL 1 -5.331 5.107 1.835 1.00 0.00 H HETATM 181 H57 UNL 1 -6.396 2.313 2.113 1.00 0.00 H HETATM 182 H58 UNL 1 -4.456 1.906 4.891 1.00 0.00 H HETATM 183 H59 UNL 1 -5.942 2.656 5.649 1.00 0.00 H HETATM 184 H60 UNL 1 -6.124 1.453 4.350 1.00 0.00 H HETATM 185 H61 UNL 1 -1.642 4.675 2.120 1.00 0.00 H HETATM 186 H62 UNL 1 -3.732 6.650 3.016 1.00 0.00 H HETATM 187 H63 UNL 1 -0.949 6.927 -1.463 1.00 0.00 H HETATM 188 H64 UNL 1 -2.538 7.428 -0.907 1.00 0.00 H HETATM 189 H65 UNL 1 -1.452 9.310 0.433 1.00 0.00 H HETATM 190 H66 UNL 1 -1.638 10.107 -1.434 1.00 0.00 H HETATM 191 H67 UNL 1 1.161 8.340 -0.774 1.00 0.00 H HETATM 192 H68 UNL 1 0.364 10.206 1.502 1.00 0.00 H HETATM 193 H69 UNL 1 1.631 12.556 0.779 1.00 0.00 H HETATM 194 H70 UNL 1 2.818 11.639 1.860 1.00 0.00 H HETATM 195 H71 UNL 1 3.367 12.214 0.282 1.00 0.00 H HETATM 196 H72 UNL 1 0.247 7.917 2.109 1.00 0.00 H HETATM 197 H73 UNL 1 2.024 6.463 2.401 1.00 0.00 H HETATM 198 H74 UNL 1 2.228 8.448 3.010 1.00 0.00 H HETATM 199 H75 UNL 1 3.792 7.335 0.087 1.00 0.00 H HETATM 200 H76 UNL 1 4.960 5.531 0.851 1.00 0.00 H HETATM 201 H77 UNL 1 3.515 4.980 1.903 1.00 0.00 H HETATM 202 H78 UNL 1 4.933 7.412 1.932 1.00 0.00 H HETATM 203 H79 UNL 1 -0.198 4.799 -2.372 1.00 0.00 H HETATM 204 H80 UNL 1 5.008 5.189 -1.256 1.00 0.00 H HETATM 205 H81 UNL 1 3.793 3.957 -1.877 1.00 0.00 H HETATM 206 H82 UNL 1 4.163 4.886 -4.129 1.00 0.00 H HETATM 207 H83 UNL 1 5.744 3.586 -2.985 1.00 0.00 H HETATM 208 H84 UNL 1 5.890 6.701 -2.472 1.00 0.00 H HETATM 209 H85 UNL 1 6.363 7.967 -4.614 1.00 0.00 H HETATM 210 H86 UNL 1 6.503 6.914 -7.461 1.00 0.00 H HETATM 211 H87 UNL 1 7.715 7.459 -6.273 1.00 0.00 H HETATM 212 H88 UNL 1 7.847 5.800 -6.914 1.00 0.00 H HETATM 213 H89 UNL 1 4.375 8.548 -2.641 1.00 0.00 H HETATM 214 H90 UNL 1 2.761 7.261 -4.907 1.00 0.00 H HETATM 215 H91 UNL 1 4.524 9.503 -5.039 1.00 0.00 H HETATM 216 H92 UNL 1 2.925 10.127 -3.881 1.00 0.00 H HETATM 217 H93 UNL 1 0.634 8.362 -3.829 1.00 0.00 H HETATM 218 H94 UNL 1 1.160 8.733 -5.982 1.00 0.00 H HETATM 219 H95 UNL 1 1.113 10.423 -5.497 1.00 0.00 H HETATM 220 H96 UNL 1 3.033 10.830 -6.446 1.00 0.00 H HETATM 221 H97 UNL 1 0.368 3.698 0.330 1.00 0.00 H HETATM 222 H98 UNL 1 -0.075 3.888 3.102 1.00 0.00 H HETATM 223 H99 UNL 1 1.149 -0.999 1.399 1.00 0.00 H HETATM 224 HA0 UNL 1 1.839 -1.097 4.155 1.00 0.00 H HETATM 225 HA1 UNL 1 3.775 -1.072 2.979 1.00 0.00 H HETATM 226 HA2 UNL 1 3.604 -2.996 2.176 1.00 0.00 H HETATM 227 HA3 UNL 1 3.500 -2.533 -1.083 1.00 0.00 H HETATM 228 HA4 UNL 1 1.272 -0.900 -1.928 1.00 0.00 H HETATM 229 HA5 UNL 1 1.582 -2.579 -2.327 1.00 0.00 H HETATM 230 HA6 UNL 1 1.312 -1.906 -4.838 1.00 0.00 H HETATM 231 HA7 UNL 1 0.882 -0.281 -4.209 1.00 0.00 H HETATM 232 HA8 UNL 1 -0.730 -1.305 -2.603 1.00 0.00 H HETATM 233 HA9 UNL 1 -0.256 -2.893 -3.177 1.00 0.00 H HETATM 234 HB0 UNL 1 -1.625 -0.797 -4.964 1.00 0.00 H HETATM 235 HB1 UNL 1 -2.502 -2.057 -4.076 1.00 0.00 H HETATM 236 HB2 UNL 1 -0.459 -2.348 -6.301 1.00 0.00 H HETATM 237 HB3 UNL 1 -2.237 -2.627 -6.365 1.00 0.00 H HETATM 238 HB4 UNL 1 -1.089 -4.743 -6.278 1.00 0.00 H HETATM 239 HB5 UNL 1 -0.048 -4.265 -4.939 1.00 0.00 H HETATM 240 HB6 UNL 1 -1.642 -5.798 -4.169 1.00 0.00 H HETATM 241 HB7 UNL 1 -2.041 -4.266 -3.398 1.00 0.00 H HETATM 242 HB8 UNL 1 -3.592 -5.570 -5.686 1.00 0.00 H HETATM 243 HB9 UNL 1 -3.936 -3.924 -5.000 1.00 0.00 H HETATM 244 HC0 UNL 1 -3.677 -6.515 -3.395 1.00 0.00 H HETATM 245 HC1 UNL 1 -5.238 -5.875 -3.972 1.00 0.00 H HETATM 246 HC2 UNL 1 -3.265 -4.369 -2.096 1.00 0.00 H HETATM 247 HC3 UNL 1 -4.829 -3.778 -2.672 1.00 0.00 H HETATM 248 HC4 UNL 1 -5.989 -5.583 -1.478 1.00 0.00 H HETATM 249 HC5 UNL 1 -4.381 -6.258 -0.952 1.00 0.00 H HETATM 250 HC6 UNL 1 -3.833 -4.042 0.083 1.00 0.00 H HETATM 251 HC7 UNL 1 -5.452 -3.432 -0.307 1.00 0.00 H HETATM 252 HC8 UNL 1 -5.011 -5.948 1.399 1.00 0.00 H HETATM 253 HC9 UNL 1 -6.551 -5.184 0.961 1.00 0.00 H HETATM 254 HD0 UNL 1 -6.155 -3.189 2.025 1.00 0.00 H HETATM 255 HD1 UNL 1 -4.463 -3.492 2.409 1.00 0.00 H HETATM 256 HD2 UNL 1 -6.145 -3.847 4.365 1.00 0.00 H HETATM 257 HD3 UNL 1 -6.980 -5.014 3.327 1.00 0.00 H HETATM 258 HD4 UNL 1 -5.206 -6.576 3.300 1.00 0.00 H HETATM 259 HD5 UNL 1 -5.662 -6.163 4.968 1.00 0.00 H HETATM 260 HD6 UNL 1 -3.353 -5.038 3.308 1.00 0.00 H HETATM 261 HD7 UNL 1 -3.165 -6.346 4.471 1.00 0.00 H HETATM 262 HD8 UNL 1 -2.423 -4.059 5.365 1.00 0.00 H HETATM 263 HD9 UNL 1 -4.002 -3.426 4.900 1.00 0.00 H HETATM 264 HE0 UNL 1 -5.081 -4.755 6.651 1.00 0.00 H HETATM 265 HE1 UNL 1 -3.794 -3.753 7.352 1.00 0.00 H HETATM 266 HE2 UNL 1 -3.703 -5.873 8.367 1.00 0.00 H HETATM 267 HE3 UNL 1 -3.587 -6.787 6.850 1.00 0.00 H HETATM 268 HE4 UNL 1 -1.360 -5.535 6.409 1.00 0.00 H HETATM 269 HE5 UNL 1 -1.332 -6.520 7.889 1.00 0.00 H HETATM 270 HE6 UNL 1 -1.815 -3.480 7.830 1.00 0.00 H HETATM 271 HE7 UNL 1 -1.737 -4.582 9.305 1.00 0.00 H HETATM 272 HE8 UNL 1 0.499 -4.235 7.235 1.00 0.00 H HETATM 273 HE9 UNL 1 0.558 -5.218 8.739 1.00 0.00 H HETATM 274 HF0 UNL 1 0.060 -2.227 8.609 1.00 0.00 H HETATM 275 HF1 UNL 1 0.063 -3.193 10.108 1.00 0.00 H HETATM 276 HF2 UNL 1 2.336 -2.171 9.657 1.00 0.00 H HETATM 277 HF3 UNL 1 2.360 -4.029 9.539 1.00 0.00 H HETATM 278 HF4 UNL 1 2.329 -3.063 8.052 1.00 0.00 H CONECT 1 2 125 126 127 CONECT 2 3 128 129 CONECT 3 4 130 131 CONECT 4 5 132 133 CONECT 5 6 134 135 CONECT 6 7 136 137 CONECT 7 8 138 139 CONECT 8 9 140 141 CONECT 9 10 142 143 CONECT 10 11 144 145 CONECT 11 12 146 147 CONECT 12 13 148 149 CONECT 13 14 150 151 CONECT 14 15 15 152 CONECT 15 16 153 CONECT 16 17 18 154 CONECT 17 155 CONECT 18 19 97 156 CONECT 19 20 157 158 CONECT 20 21 CONECT 21 22 95 159 CONECT 22 23 CONECT 23 24 26 160 CONECT 24 25 161 162 CONECT 25 163 CONECT 26 27 93 164 CONECT 27 28 CONECT 28 29 91 165 CONECT 29 30 CONECT 30 31 33 166 CONECT 31 32 167 168 CONECT 32 169 CONECT 33 34 49 170 CONECT 34 35 CONECT 35 36 44 171 CONECT 36 37 CONECT 37 38 40 172 CONECT 38 39 173 174 CONECT 39 175 CONECT 40 41 42 176 CONECT 41 177 CONECT 42 43 44 178 CONECT 43 179 CONECT 44 45 180 CONECT 45 46 181 CONECT 46 47 48 48 CONECT 47 182 183 184 CONECT 49 50 91 185 CONECT 50 51 CONECT 51 52 55 90 CONECT 52 53 53 54 CONECT 54 186 CONECT 55 56 187 188 CONECT 56 57 58 189 CONECT 57 190 CONECT 58 59 63 191 CONECT 59 60 192 CONECT 60 61 62 62 CONECT 61 193 194 195 CONECT 63 64 90 196 CONECT 64 65 66 197 CONECT 65 198 CONECT 66 67 69 199 CONECT 67 68 200 201 CONECT 68 202 CONECT 69 70 CONECT 70 71 74 89 CONECT 71 72 72 73 CONECT 73 203 CONECT 74 75 204 205 CONECT 75 76 77 206 CONECT 76 207 CONECT 77 78 82 208 CONECT 78 79 209 CONECT 79 80 81 81 CONECT 80 210 211 212 CONECT 82 83 89 213 CONECT 83 84 85 214 CONECT 84 215 CONECT 85 86 87 216 CONECT 86 217 CONECT 87 88 218 219 CONECT 88 220 CONECT 91 92 221 CONECT 92 222 CONECT 93 94 95 223 CONECT 94 224 CONECT 95 96 225 CONECT 96 226 CONECT 97 98 227 CONECT 98 99 99 100 CONECT 100 101 228 229 CONECT 101 102 230 231 CONECT 102 103 232 233 CONECT 103 104 234 235 CONECT 104 105 236 237 CONECT 105 106 238 239 CONECT 106 107 240 241 CONECT 107 108 242 243 CONECT 108 109 244 245 CONECT 109 110 246 247 CONECT 110 111 248 249 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 124 276 277 278 END SMILES for HMDB0004931 (Ganglioside GD2 (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@@]1([H])NC(C)=O)C(O)=O)C(O)=O INCHI for HMDB0004931 (Ganglioside GD2 (d18:1/26:0))InChI=1S/C86H154N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(103)90-55(56(99)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-115-81-73(109)72(108)75(62(49-94)117-81)119-82-74(110)79(76(63(50-95)118-82)120-80-67(89-54(5)98)71(107)69(105)60(47-92)116-80)124-86(84(113)114)45-58(101)66(88-53(4)97)78(123-86)70(106)61(48-93)121-85(83(111)112)44-57(100)65(87-52(3)96)77(122-85)68(104)59(102)46-91/h40,42,55-63,65-82,91-95,99-102,104-110H,6-39,41,43-51H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,103)(H,111,112)(H,113,114)/t55-,56+,57-,58-,59+,60+,61+,62+,63+,65+,66+,67+,68+,69-,70+,71+,72+,73+,74+,75+,76-,77?,78?,79+,80-,81+,82-,85+,86-/m0/s1 3D Structure for HMDB0004931 (Ganglioside GD2 (d18:1/26:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C86H154N4O34 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1788.1494 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1787.044448096 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(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}-5-hydroxy-2-(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-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(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}-5-hydroxy-2-(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@@]1([H])NC(C)=O)C(O)=O)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C86H154N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(103)90-55(56(99)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-115-81-73(109)72(108)75(62(49-94)117-81)119-82-74(110)79(76(63(50-95)118-82)120-80-67(89-54(5)98)71(107)69(105)60(47-92)116-80)124-86(84(113)114)45-58(101)66(88-53(4)97)78(123-86)70(106)61(48-93)121-85(83(111)112)44-57(100)65(87-52(3)96)77(122-85)68(104)59(102)46-91/h40,42,55-63,65-82,91-95,99-102,104-110H,6-39,41,43-51H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,103)(H,111,112)(H,113,114)/t55-,56+,57-,58-,59+,60+,61+,62+,63+,65+,66+,67+,68+,69-,70+,71+,72+,73+,74+,75+,76-,77?,78?,79+,80-,81+,82-,85+,86-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RAJYONVJQNVGEK-SCBVKSGCSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as galnacb1-4galb1-4glc- (ganglio series). These are neutral glycosphingolipids in which the root sequence is GalNAcb1-4Galb1-4Glc. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | GalNAcb1-4Galb1-4Glc- (Ganglio series) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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| 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 | FDB023521 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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Only showing the first 10 proteins. There are 41 proteins in total.
Enzymes
- General function:
- Involved in transferase activity, transferring hexosyl groups
- Specific function:
- Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
- Gene Name:
- GBGT1
- Uniprot ID:
- Q8N5D6
- Molecular weight:
- 40126.9
- General function:
- Involved in N-acetylglucosaminylphosphatidylinositol de
- Specific function:
- Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
- Gene Name:
- PIGL
- Uniprot ID:
- Q9Y2B2
- Molecular weight:
- 28530.965
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGQ
- Uniprot ID:
- Q9BRB3
- Molecular weight:
- 65343.25
- General function:
- Involved in biosynthetic process
- Specific function:
- Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
- Gene Name:
- PIGA
- Uniprot ID:
- P37287
- Molecular weight:
- 54126.065
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltr
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGH
- Uniprot ID:
- Q14442
- Molecular weight:
- 21080.415
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltr
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGP
- Uniprot ID:
- P57054
- Molecular weight:
- 18089.055
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGC
- Uniprot ID:
- Q92535
- Molecular weight:
- 33582.18
- General function:
- Involved in sphingolipid activator protein activity
- Specific function:
- Binds gangliosides and stimulates ganglioside GM2 degradation. It stimulates only the breakdown of ganglioside GM2 and glycolipid GA2 by beta-hexosaminidase A. It extracts single GM2 molecules from membranes and presents them in soluble form to beta-hexosaminidase A for cleavage of N-acetyl-D-galactosamine and conversion to GM3
- Gene Name:
- GM2A
- Uniprot ID:
- P17900
- Molecular weight:
- 20838.1
- General function:
- Involved in immune response
- Specific function:
- T-cell surface glycoprotein CD1e, soluble is required for the presentation of glycolipid antigens on the cell surface. The membrane-associated form is not active
- Gene Name:
- CD1E
- Uniprot ID:
- P15812
- Molecular weight:
- 43626.1
- General function:
- Involved in cholesterol binding
- Specific function:
- May be involved in the regulation of the lipid composition of sperm membranes during the maturation in the epididymis
- Gene Name:
- NPC2
- Uniprot ID:
- P61916
- Molecular weight:
- 16570.1
Only showing the first 10 proteins. There are 41 proteins in total.