Showing NP-Card for 6alpha-O-[beta-D-fucopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-4)-[beta-+ (NP0040109)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:21:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:13:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0040109 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 6alpha-O-[beta-D-fucopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-4)-[beta-+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 6alpha-O-[beta-D-fucopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-4)-[beta-+ is found in Asterias amurensis LUTKEN. 6alpha-O-[beta-D-fucopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-4)-[beta-+ was first documented in 2011 (Hwang, I. H. et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0040109 (6alpha-O-[beta-D-fucopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-4)-[beta-+)
Mrv1652306212100213D
171179 0 0 0 0 999 V2000
4.2328 0.8014 12.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4795 1.9874 11.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6243 2.3314 11.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2378 2.7264 11.3919 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5112 3.7998 10.3174 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6109 5.0155 10.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4867 3.3298 8.8337 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2705 2.0210 8.5586 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7284 1.4509 7.2392 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7296 2.4938 6.7506 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6455 2.0271 5.7631 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3008 1.6490 4.4272 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2843 1.2943 3.3436 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0252 1.1195 2.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6392 -0.0332 1.3692 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2645 -1.1878 1.9244 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8997 -2.4025 1.2335 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6038 -3.5504 1.9623 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1973 -3.5499 3.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2709 -2.3493 -0.2582 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6934 -2.3498 -0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6938 -1.0829 -0.8977 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.6507 4.6742 -4.2490 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.0631 0.1731 -0.1009 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3932 1.3048 -0.7225 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.7054 1.1264 13.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6419 0.0543 12.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1871 0.3535 13.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.1266 1.2688 9.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3451 2.2227 8.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2458 0.4827 7.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5344 1.2905 6.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3247 3.2679 6.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1628 1.1282 6.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9802 0.7979 4.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9370 2.4707 4.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7650 0.3681 3.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5502 -0.1560 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8145 -2.5239 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3441 -4.5195 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6921 -3.4332 1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3855 -2.6437 3.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2806 1.9657 8.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0040109 (6alpha-O-[beta-D-fucopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-4)-[beta-+)
RDKit 3D
171179 0 0 0 0 0 0 0 0999 V2000
4.2328 0.8014 12.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4795 1.9874 11.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6243 2.3314 11.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2378 2.7264 11.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5112 3.7998 10.3174 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6109 5.0155 10.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4867 3.3298 8.8337 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2705 2.0210 8.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7284 1.4509 7.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7296 2.4938 6.7506 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6455 2.0271 5.7631 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3008 1.6490 4.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2843 1.2943 3.3436 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0252 1.1195 2.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6392 -0.0332 1.3692 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2645 -1.1878 1.9244 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8997 -2.4025 1.2335 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6038 -3.5504 1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1973 -3.5499 3.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2709 -2.3493 -0.2582 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6934 -2.3498 -0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6938 -1.0829 -0.8977 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2184 -0.9030 -2.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4629 -1.5937 -3.2282 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2422 -2.7006 -3.6727 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8765 -3.2297 -4.9598 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0088 -2.9389 -5.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2812 -3.0289 -6.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3812 -3.6355 -6.7323 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9570 -2.6186 -7.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9532 -3.2328 -8.5277 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4199 -4.1004 -5.6997 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9037 -3.0057 -4.8979 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7707 -5.1069 -4.7415 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7000 -5.4599 -3.6984 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4854 -4.5362 -4.1207 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8017 -5.5898 -3.4228 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1311 -5.6529 -2.0322 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0636 -5.1174 -1.2472 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0066 -6.0265 -0.9133 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8446 -6.3484 -2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5160 -7.2983 -0.2033 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1391 -7.2704 1.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 -7.4287 -0.2799 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4125 -8.7684 0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5111 -7.1078 -1.6878 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9343 -7.3249 -1.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3326 -1.2413 -5.4419 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6468 -0.6636 -6.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2043 -0.5890 -4.3597 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5228 0.5611 -3.8288 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9541 1.8013 -4.3872 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4571 2.5782 -3.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8538 3.8975 -3.6876 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4617 4.5822 -2.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6507 4.6742 -4.2490 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0119 5.9850 -4.6937 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0982 3.9070 -5.4528 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0732 4.5518 -5.9755 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2512 2.4711 -5.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6279 1.7554 -6.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0631 0.1731 -0.1009 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3932 1.3048 -0.7225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2945 2.4644 3.1651 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6694 2.2110 2.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4876 3.4485 1.6592 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4173 3.1748 0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9118 2.6948 -0.8567 S 0 0 1 0 0 6 0 0 0 0 0 0
-1.7950 1.2528 -0.8436 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7118 3.3755 -1.8501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4138 3.2737 -0.9874 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2601 3.9137 2.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3559 4.0929 4.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4684 2.8502 4.4645 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3999 1.7181 4.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5632 3.1090 5.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5214 4.1816 6.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4310 4.4079 7.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 3.1226 8.0446 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1674 2.1943 8.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7054 1.1264 13.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6419 0.0543 12.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1871 0.3535 13.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5206 1.9824 11.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8101 3.1931 12.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5322 4.1726 10.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8323 5.4654 11.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5521 4.7434 10.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7782 5.7884 9.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0328 4.1212 8.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1266 1.2688 9.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3451 2.2227 8.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2458 0.4827 7.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5344 1.2905 6.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3247 3.2679 6.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1628 1.1282 6.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9802 0.7979 4.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9370 2.4707 4.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7650 0.3681 3.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5502 -0.1560 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8145 -2.5239 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3441 -4.5195 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6921 -3.4332 1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3855 -2.6437 3.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8961 -3.2404 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8400 -2.1663 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5970 -1.1371 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5163 -1.9555 -2.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8397 -4.3171 -4.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9527 -3.3417 -5.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1668 -1.8661 -6.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8113 -3.3916 -6.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3483 -3.1576 -6.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1735 -4.7874 -5.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0179 -4.5016 -7.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1630 -2.2396 -8.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3906 -1.7564 -7.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3136 -2.5405 -9.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2952 -4.5523 -6.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2034 -2.3239 -4.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5376 -6.0372 -5.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2681 -4.6664 -3.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7198 -3.7198 -3.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9974 -5.0178 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6397 -5.4720 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1251 -5.4283 -2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7582 -6.8771 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3079 -6.9773 -2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0288 -8.1906 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 -8.0362 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5273 -6.7768 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3434 -8.8516 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0747 -7.8118 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2640 -6.8419 -2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7216 -1.0012 -5.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 0.2064 -6.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1764 -0.2881 -4.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7597 1.6578 -5.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6437 3.8203 -4.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7161 4.7227 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8835 5.5585 -2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2583 3.9630 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1414 4.7827 -3.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 6.5366 -3.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8242 3.9146 -6.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8472 5.5035 -6.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 2.4522 -4.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3076 2.3327 -6.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1383 0.3798 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6943 1.2689 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9021 3.3338 2.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3243 1.3532 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0960 1.9392 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8280 4.2631 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2223 2.5135 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0695 3.2076 3.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7650 4.8618 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7087 4.9605 3.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9937 4.3544 4.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9008 2.0141 5.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1866 1.4681 4.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8594 0.7897 5.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2327 4.9534 6.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8204 4.8013 8.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1481 5.1935 7.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2806 1.9657 8.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8006 2.6648 9.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6193 1.2354 9.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
79 80 2 0
11 10 1 0
82 81 1 0
81 80 1 0
77 79 1 0
75 69 1 0
75 76 1 0
69 68 1 0
68 67 1 0
77 76 1 0
77 67 1 0
67 13 1 0
13 12 1 0
69 70 1 0
82 10 1 0
45 43 1 0
43 42 1 0
42 41 1 0
10 9 1 0
9 8 1 0
7 82 1 0
82 83 1 1
45 46 1 0
77 78 1 1
24 53 1 0
10 98 1 6
53 51 1 0
11 99 1 1
51 28 1 0
67154 1 6
7 8 1 0
28 26 1 0
26 25 1 0
25 24 1 0
7 93 1 6
7 5 1 0
2 3 2 0
28 29 1 0
13 14 1 0
51 52 1 0
71 70 1 1
53 54 1 0
71 74 1 0
47 48 1 0
71 72 2 0
30 39 1 0
71 73 2 0
6 5 1 0
39 37 1 0
5 4 1 0
37 35 1 0
4 2 1 0
35 32 1 0
2 1 1 0
32 31 1 0
31 30 1 0
15 65 1 0
65 22 1 0
22 20 1 0
20 17 1 0
17 16 1 0
16 15 1 0
20 21 1 0
22 23 1 0
65 66 1 0
18 19 1 0
35 36 1 0
37 38 1 0
39 40 1 0
49 50 1 0
33 34 1 0
41 49 1 0
49 47 1 0
55 63 1 0
63 61 1 0
61 59 1 0
59 57 1 0
57 56 1 0
56 55 1 0
59 60 1 0
61 62 1 0
63 64 1 0
47 45 1 0
26 27 1 0
12 11 1 0
43 44 1 0
79 11 1 0
57 58 1 0
41 40 1 0
32 33 1 0
30 29 1 0
24 23 1 0
17 18 1 0
15 14 1 0
55 54 1 0
50137 1 0
41127 1 6
45132 1 6
46133 1 0
47134 1 1
48135 1 0
49136 1 6
43128 1 1
38125 1 0
30117 1 6
35122 1 6
36123 1 0
37124 1 6
39126 1 1
33119 1 0
33120 1 0
32118 1 6
34121 1 0
24111 1 1
28116 1 6
51138 1 1
52139 1 0
53140 1 6
26112 1 1
6 90 1 0
6 91 1 0
6 92 1 0
5 89 1 1
4 87 1 0
4 88 1 0
1 84 1 0
1 85 1 0
1 86 1 0
68155 1 0
68156 1 0
75159 1 0
75160 1 0
69157 1 6
76161 1 0
76162 1 0
13102 1 1
12100 1 0
12101 1 0
81167 1 0
81168 1 0
80166 1 0
9 96 1 0
9 97 1 0
83169 1 0
83170 1 0
83171 1 0
78163 1 0
78164 1 0
78165 1 0
8 94 1 0
8 95 1 0
74158 1 0
15103 1 6
20108 1 6
21109 1 0
22110 1 6
65152 1 1
66153 1 0
18105 1 0
18106 1 0
17104 1 6
19107 1 0
64151 1 0
55141 1 6
59146 1 1
60147 1 0
61148 1 6
62149 1 0
63150 1 1
57142 1 6
27113 1 0
27114 1 0
27115 1 0
44129 1 0
44130 1 0
44131 1 0
58143 1 0
58144 1 0
58145 1 0
M END
3D SDF for NP0040109 (6alpha-O-[beta-D-fucopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-4)-[beta-+)
Mrv1652306212100213D
171179 0 0 0 0 999 V2000
4.2328 0.8014 12.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4795 1.9874 11.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6243 2.3314 11.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2378 2.7264 11.3919 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5112 3.7998 10.3174 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6109 5.0155 10.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4867 3.3298 8.8337 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2705 2.0210 8.5586 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7284 1.4509 7.2392 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7296 2.4938 6.7506 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6455 2.0271 5.7631 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3008 1.6490 4.4272 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2843 1.2943 3.3436 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0252 1.1195 2.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6392 -0.0332 1.3692 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2645 -1.1878 1.9244 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8997 -2.4025 1.2335 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6038 -3.5504 1.9623 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1973 -3.5499 3.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2709 -2.3493 -0.2582 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6934 -2.3498 -0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6938 -1.0829 -0.8977 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2184 -0.9030 -2.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4629 -1.5937 -3.2282 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2422 -2.7006 -3.6727 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8765 -3.2297 -4.9598 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0088 -2.9389 -5.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4983 -2.7705 -5.4835 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4762 -3.3295 -4.5817 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5726 -3.9738 -5.2318 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2812 -3.0289 -6.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3812 -3.6355 -6.7323 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9570 -2.6186 -7.7211 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9532 -3.2328 -8.5277 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4199 -4.1004 -5.6997 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9037 -3.0057 -4.8979 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7707 -5.1069 -4.7415 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7000 -5.4599 -3.6984 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4854 -4.5362 -4.1207 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8017 -5.5898 -3.4228 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1311 -5.6529 -2.0322 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0636 -5.1174 -1.2472 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0066 -6.0265 -0.9133 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8446 -6.3484 -2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5160 -7.2983 -0.2033 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1391 -7.2704 1.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 -7.4287 -0.2799 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4125 -8.7684 0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5111 -7.1078 -1.6878 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9343 -7.3249 -1.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3326 -1.2413 -5.4419 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6468 -0.6636 -6.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2043 -0.5890 -4.3597 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5228 0.5611 -3.8288 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9541 1.8013 -4.3872 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4571 2.5782 -3.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8538 3.8975 -3.6876 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4617 4.5822 -2.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6507 4.6742 -4.2490 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0119 5.9850 -4.6937 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0982 3.9070 -5.4528 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0732 4.5518 -5.9755 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2512 2.4711 -5.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6279 1.7554 -6.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0631 0.1731 -0.1009 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3932 1.3048 -0.7225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2945 2.4644 3.1651 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6694 2.2110 2.0031 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4876 3.4485 1.6592 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4173 3.1748 0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9118 2.6948 -0.8567 S 0 0 1 0 0 6 0 0 0 0 0 0
-1.7950 1.2528 -0.8436 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7118 3.3755 -1.8501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4138 3.2737 -0.9874 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2601 3.9137 2.8939 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3559 4.0929 4.1220 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4684 2.8502 4.4645 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3999 1.7181 4.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5632 3.1090 5.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5214 4.1816 6.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4310 4.4079 7.5994 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1574 3.1226 8.0446 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1674 2.1943 8.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7054 1.1264 13.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6419 0.0543 12.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1871 0.3535 13.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5206 1.9824 11.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8101 3.1931 12.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5322 4.1726 10.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8323 5.4654 11.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5521 4.7434 10.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7782 5.7884 9.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0328 4.1212 8.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1266 1.2688 9.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3451 2.2227 8.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2458 0.4827 7.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5344 1.2905 6.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3247 3.2679 6.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1628 1.1282 6.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9802 0.7979 4.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9370 2.4707 4.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7650 0.3681 3.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5502 -0.1560 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8145 -2.5239 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3441 -4.5195 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6921 -3.4332 1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3855 -2.6437 3.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8961 -3.2404 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8400 -2.1663 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5970 -1.1371 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5163 -1.9555 -2.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8397 -4.3171 -4.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9527 -3.3417 -5.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1668 -1.8661 -6.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8113 -3.3916 -6.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3483 -3.1576 -6.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1735 -4.7874 -5.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0179 -4.5016 -7.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1630 -2.2396 -8.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3906 -1.7564 -7.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3136 -2.5405 -9.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2952 -4.5523 -6.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2034 -2.3239 -4.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5376 -6.0372 -5.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2681 -4.6664 -3.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7198 -3.7198 -3.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9974 -5.0178 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6397 -5.4720 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1251 -5.4283 -2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7582 -6.8771 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3079 -6.9773 -2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0288 -8.1906 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 -8.0362 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5273 -6.7768 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3434 -8.8516 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0747 -7.8118 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2640 -6.8419 -2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7216 -1.0012 -5.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 0.2064 -6.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1764 -0.2881 -4.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7597 1.6578 -5.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6437 3.8203 -4.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7161 4.7227 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8835 5.5585 -2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2583 3.9630 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1414 4.7827 -3.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 6.5366 -3.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8242 3.9146 -6.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8472 5.5035 -6.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 2.4522 -4.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3076 2.3327 -6.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1383 0.3798 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6943 1.2689 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9021 3.3338 2.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3243 1.3532 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0960 1.9392 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8280 4.2631 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2223 2.5135 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0695 3.2076 3.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7650 4.8618 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7087 4.9605 3.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9937 4.3544 4.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9008 2.0141 5.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1866 1.4681 4.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8594 0.7897 5.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2327 4.9534 6.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8204 4.8013 8.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1481 5.1935 7.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2806 1.9657 8.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8006 2.6648 9.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6193 1.2354 9.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
79 80 2 0 0 0 0
11 10 1 0 0 0 0
82 81 1 0 0 0 0
81 80 1 0 0 0 0
77 79 1 0 0 0 0
75 69 1 0 0 0 0
75 76 1 0 0 0 0
69 68 1 0 0 0 0
68 67 1 0 0 0 0
77 76 1 0 0 0 0
77 67 1 0 0 0 0
67 13 1 0 0 0 0
13 12 1 0 0 0 0
69 70 1 0 0 0 0
82 10 1 0 0 0 0
45 43 1 0 0 0 0
43 42 1 0 0 0 0
42 41 1 0 0 0 0
10 9 1 0 0 0 0
9 8 1 0 0 0 0
7 82 1 0 0 0 0
82 83 1 1 0 0 0
45 46 1 0 0 0 0
77 78 1 1 0 0 0
24 53 1 0 0 0 0
10 98 1 6 0 0 0
53 51 1 0 0 0 0
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51 28 1 0 0 0 0
67154 1 6 0 0 0
7 8 1 0 0 0 0
28 26 1 0 0 0 0
26 25 1 0 0 0 0
25 24 1 0 0 0 0
7 93 1 6 0 0 0
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2 3 2 0 0 0 0
28 29 1 0 0 0 0
13 14 1 0 0 0 0
51 52 1 0 0 0 0
71 70 1 1 0 0 0
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71 74 1 0 0 0 0
47 48 1 0 0 0 0
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30 39 1 0 0 0 0
71 73 2 0 0 0 0
6 5 1 0 0 0 0
39 37 1 0 0 0 0
5 4 1 0 0 0 0
37 35 1 0 0 0 0
4 2 1 0 0 0 0
35 32 1 0 0 0 0
2 1 1 0 0 0 0
32 31 1 0 0 0 0
31 30 1 0 0 0 0
15 65 1 0 0 0 0
65 22 1 0 0 0 0
22 20 1 0 0 0 0
20 17 1 0 0 0 0
17 16 1 0 0 0 0
16 15 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
65 66 1 0 0 0 0
18 19 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
39 40 1 0 0 0 0
49 50 1 0 0 0 0
33 34 1 0 0 0 0
41 49 1 0 0 0 0
49 47 1 0 0 0 0
55 63 1 0 0 0 0
63 61 1 0 0 0 0
61 59 1 0 0 0 0
59 57 1 0 0 0 0
57 56 1 0 0 0 0
56 55 1 0 0 0 0
59 60 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
47 45 1 0 0 0 0
26 27 1 0 0 0 0
12 11 1 0 0 0 0
43 44 1 0 0 0 0
79 11 1 0 0 0 0
57 58 1 0 0 0 0
41 40 1 0 0 0 0
32 33 1 0 0 0 0
30 29 1 0 0 0 0
24 23 1 0 0 0 0
17 18 1 0 0 0 0
15 14 1 0 0 0 0
55 54 1 0 0 0 0
50137 1 0 0 0 0
41127 1 6 0 0 0
45132 1 6 0 0 0
46133 1 0 0 0 0
47134 1 1 0 0 0
48135 1 0 0 0 0
49136 1 6 0 0 0
43128 1 1 0 0 0
38125 1 0 0 0 0
30117 1 6 0 0 0
35122 1 6 0 0 0
36123 1 0 0 0 0
37124 1 6 0 0 0
39126 1 1 0 0 0
33119 1 0 0 0 0
33120 1 0 0 0 0
32118 1 6 0 0 0
34121 1 0 0 0 0
24111 1 1 0 0 0
28116 1 6 0 0 0
51138 1 1 0 0 0
52139 1 0 0 0 0
53140 1 6 0 0 0
26112 1 1 0 0 0
6 90 1 0 0 0 0
6 91 1 0 0 0 0
6 92 1 0 0 0 0
5 89 1 1 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
68155 1 0 0 0 0
68156 1 0 0 0 0
75159 1 0 0 0 0
75160 1 0 0 0 0
69157 1 6 0 0 0
76161 1 0 0 0 0
76162 1 0 0 0 0
13102 1 1 0 0 0
12100 1 0 0 0 0
12101 1 0 0 0 0
81167 1 0 0 0 0
81168 1 0 0 0 0
80166 1 0 0 0 0
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83169 1 0 0 0 0
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83171 1 0 0 0 0
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78164 1 0 0 0 0
78165 1 0 0 0 0
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15103 1 6 0 0 0
20108 1 6 0 0 0
21109 1 0 0 0 0
22110 1 6 0 0 0
65152 1 1 0 0 0
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18105 1 0 0 0 0
18106 1 0 0 0 0
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19107 1 0 0 0 0
64151 1 0 0 0 0
55141 1 6 0 0 0
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60147 1 0 0 0 0
61148 1 6 0 0 0
62149 1 0 0 0 0
63150 1 1 0 0 0
57142 1 6 0 0 0
27113 1 0 0 0 0
27114 1 0 0 0 0
27115 1 0 0 0 0
44129 1 0 0 0 0
44130 1 0 0 0 0
44131 1 0 0 0 0
58143 1 0 0 0 0
58144 1 0 0 0 0
58145 1 0 0 0 0
M END
> <DATABASE_ID>
NP0040109
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]4([H])C([H])([H])[C@]5([H])C(=C([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]56[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S](=O)(=O)O[H])C([H])([H])[C@]45[H])O[C@]([H])(C([H])([H])O[H])[C@]3([H])O[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H88O28S/c1-19(14-20(2)57)26-8-9-27-25-16-30(29-15-24(82-83(69,70)71)10-12-54(29,7)28(25)11-13-53(26,27)6)75-50-43(68)45(36(61)32(18-56)76-50)79-51-47(81-49-41(66)38(63)34(59)22(4)73-49)42(67)44(23(5)74-51)78-52-46(39(64)35(60)31(17-55)77-52)80-48-40(65)37(62)33(58)21(3)72-48/h11,19,21-27,29-52,55-56,58-68H,8-10,12-18H2,1-7H3,(H,69,70,71)/t19-,21+,22+,23+,24-,25-,26+,27-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45-,46+,47+,48-,49-,50+,51-,52-,53+,54+/m0/s1
> <INCHI_KEY>
IWCCJOSBKNJOTI-UIJLFHLNSA-N
> <FORMULA>
C54H88O28S
> <MOLECULAR_WEIGHT>
1217.33
> <EXACT_MASS>
1216.518283368
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
124.64744108091038
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S,5S,7S,8S,10S,11S,14R,15R)-8-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15-dimethyl-14-[(2S)-4-oxopentan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl]oxidanesulfonic acid
> <ALOGPS_LOGP>
0.16
> <JCHEM_LOGP>
-2.4656796603333335
> <ALOGPS_LOGS>
-2.29
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.768652823916659
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6013663087858543
> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989543
> <JCHEM_POLAR_SURFACE_AREA>
435.9600000000001
> <JCHEM_REFRACTIVITY>
276.5011000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.29e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,5S,7S,8S,10S,11S,14R,15R)-8-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15-dimethyl-14-[(2S)-4-oxopentan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl]oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0040109 (6alpha-O-[beta-D-fucopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-4)-[beta-+)
RDKit 3D
171179 0 0 0 0 0 0 0 0999 V2000
4.2328 0.8014 12.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4795 1.9874 11.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6243 2.3314 11.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2378 2.7264 11.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5112 3.7998 10.3174 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6109 5.0155 10.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4867 3.3298 8.8337 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2705 2.0210 8.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7284 1.4509 7.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7296 2.4938 6.7506 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6455 2.0271 5.7631 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3008 1.6490 4.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2843 1.2943 3.3436 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0252 1.1195 2.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6392 -0.0332 1.3692 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2645 -1.1878 1.9244 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8997 -2.4025 1.2335 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6038 -3.5504 1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1973 -3.5499 3.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2709 -2.3493 -0.2582 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6934 -2.3498 -0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6938 -1.0829 -0.8977 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2184 -0.9030 -2.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4629 -1.5937 -3.2282 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2422 -2.7006 -3.6727 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8765 -3.2297 -4.9598 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0088 -2.9389 -5.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4983 -2.7705 -5.4835 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4762 -3.3295 -4.5817 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5726 -3.9738 -5.2318 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2812 -3.0289 -6.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3812 -3.6355 -6.7323 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9570 -2.6186 -7.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9532 -3.2328 -8.5277 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4199 -4.1004 -5.6997 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9037 -3.0057 -4.8979 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7707 -5.1069 -4.7415 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7000 -5.4599 -3.6984 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4854 -4.5362 -4.1207 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8017 -5.5898 -3.4228 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1311 -5.6529 -2.0322 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0636 -5.1174 -1.2472 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0066 -6.0265 -0.9133 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8446 -6.3484 -2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5160 -7.2983 -0.2033 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1391 -7.2704 1.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 -7.4287 -0.2799 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4125 -8.7684 0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5111 -7.1078 -1.6878 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9343 -7.3249 -1.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3326 -1.2413 -5.4419 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6468 -0.6636 -6.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2043 -0.5890 -4.3597 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5228 0.5611 -3.8288 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9541 1.8013 -4.3872 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4571 2.5782 -3.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8538 3.8975 -3.6876 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4617 4.5822 -2.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6507 4.6742 -4.2490 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0119 5.9850 -4.6937 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0982 3.9070 -5.4528 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0732 4.5518 -5.9755 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2512 2.4711 -5.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6279 1.7554 -6.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0631 0.1731 -0.1009 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3932 1.3048 -0.7225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2945 2.4644 3.1651 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6694 2.2110 2.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4876 3.4485 1.6592 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4173 3.1748 0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9118 2.6948 -0.8567 S 0 0 1 0 0 6 0 0 0 0 0 0
-1.7950 1.2528 -0.8436 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7118 3.3755 -1.8501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4138 3.2737 -0.9874 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2601 3.9137 2.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3559 4.0929 4.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4684 2.8502 4.4645 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3999 1.7181 4.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5632 3.1090 5.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5214 4.1816 6.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4310 4.4079 7.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 3.1226 8.0446 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1674 2.1943 8.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7054 1.1264 13.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6419 0.0543 12.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1871 0.3535 13.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5206 1.9824 11.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8101 3.1931 12.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5322 4.1726 10.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8323 5.4654 11.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5521 4.7434 10.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7782 5.7884 9.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0328 4.1212 8.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1266 1.2688 9.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3451 2.2227 8.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2458 0.4827 7.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5344 1.2905 6.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3247 3.2679 6.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1628 1.1282 6.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9802 0.7979 4.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9370 2.4707 4.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7650 0.3681 3.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5502 -0.1560 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8145 -2.5239 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3441 -4.5195 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6921 -3.4332 1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3855 -2.6437 3.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8961 -3.2404 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8400 -2.1663 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5970 -1.1371 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5163 -1.9555 -2.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3079 -6.9773 -2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0288 -8.1906 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 -8.0362 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5273 -6.7768 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3434 -8.8516 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0747 -7.8118 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2640 -6.8419 -2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7216 -1.0012 -5.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 0.2064 -6.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1764 -0.2881 -4.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7597 1.6578 -5.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6437 3.8203 -4.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7161 4.7227 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8835 5.5585 -2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2583 3.9630 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1414 4.7827 -3.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 6.5366 -3.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8242 3.9146 -6.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8472 5.5035 -6.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 2.4522 -4.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3076 2.3327 -6.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1383 0.3798 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6943 1.2689 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9021 3.3338 2.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3243 1.3532 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0960 1.9392 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8280 4.2631 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2223 2.5135 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0695 3.2076 3.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7650 4.8618 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7087 4.9605 3.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9937 4.3544 4.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9008 2.0141 5.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1866 1.4681 4.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8594 0.7897 5.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2327 4.9534 6.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8204 4.8013 8.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1481 5.1935 7.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2806 1.9657 8.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8006 2.6648 9.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6193 1.2354 9.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
79 80 2 0
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44131 1 0
58143 1 0
58144 1 0
58145 1 0
M END
PDB for NP0040109 (6alpha-O-[beta-D-fucopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-4)-[beta-+)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 4.233 0.801 12.775 0.00 0.00 C+0 HETATM 2 C UNK 0 4.479 1.987 11.878 0.00 0.00 C+0 HETATM 3 O UNK 0 5.624 2.331 11.589 0.00 0.00 O+0 HETATM 4 C UNK 0 3.238 2.726 11.392 0.00 0.00 C+0 HETATM 5 C UNK 0 3.511 3.800 10.317 0.00 0.00 C+0 HETATM 6 C UNK 0 2.611 5.016 10.559 0.00 0.00 C+0 HETATM 7 C UNK 0 3.487 3.330 8.834 0.00 0.00 C+0 HETATM 8 C UNK 0 4.271 2.021 8.559 0.00 0.00 C+0 HETATM 9 C UNK 0 3.728 1.451 7.239 0.00 0.00 C+0 HETATM 10 C UNK 0 2.730 2.494 6.751 0.00 0.00 C+0 HETATM 11 C UNK 0 1.646 2.027 5.763 0.00 0.00 C+0 HETATM 12 C UNK 0 2.301 1.649 4.427 0.00 0.00 C+0 HETATM 13 C UNK 0 1.284 1.294 3.344 0.00 0.00 C+0 HETATM 14 O UNK 0 2.025 1.119 2.125 0.00 0.00 O+0 HETATM 15 C UNK 0 1.639 -0.033 1.369 0.00 0.00 C+0 HETATM 16 O UNK 0 2.264 -1.188 1.924 0.00 0.00 O+0 HETATM 17 C UNK 0 1.900 -2.402 1.234 0.00 0.00 C+0 HETATM 18 C UNK 0 2.604 -3.550 1.962 0.00 0.00 C+0 HETATM 19 O UNK 0 2.197 -3.550 3.335 0.00 0.00 O+0 HETATM 20 C UNK 0 2.271 -2.349 -0.258 0.00 0.00 C+0 HETATM 21 O UNK 0 3.693 -2.350 -0.434 0.00 0.00 O+0 HETATM 22 C UNK 0 1.694 -1.083 -0.898 0.00 0.00 C+0 HETATM 23 O UNK 0 2.218 -0.903 -2.224 0.00 0.00 O+0 HETATM 24 C UNK 0 1.463 -1.594 -3.228 0.00 0.00 C+0 HETATM 25 O UNK 0 2.242 -2.701 -3.673 0.00 0.00 O+0 HETATM 26 C UNK 0 1.877 -3.230 -4.960 0.00 0.00 C+0 HETATM 27 C UNK 0 3.009 -2.939 -5.941 0.00 0.00 C+0 HETATM 28 C UNK 0 0.498 -2.771 -5.484 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.476 -3.329 -4.582 0.00 0.00 O+0 HETATM 30 C UNK 0 -1.573 -3.974 -5.232 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.281 -3.029 -6.037 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.381 -3.636 -6.732 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.957 -2.619 -7.721 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.953 -3.233 -8.528 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.420 -4.100 -5.700 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.904 -3.006 -4.898 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.771 -5.107 -4.742 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.700 -5.460 -3.698 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.485 -4.536 -4.121 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.802 -5.590 -3.423 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.131 -5.653 -2.032 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.064 -5.117 -1.247 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.007 -6.027 -0.913 0.00 0.00 C+0 HETATM 44 C UNK 0 0.845 -6.348 -2.140 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.516 -7.298 -0.203 0.00 0.00 C+0 HETATM 46 O UNK 0 -0.139 -7.270 1.182 0.00 0.00 O+0 HETATM 47 C UNK 0 -2.038 -7.429 -0.280 0.00 0.00 C+0 HETATM 48 O UNK 0 -2.413 -8.768 0.081 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.511 -7.108 -1.688 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.934 -7.325 -1.755 0.00 0.00 O+0 HETATM 51 C UNK 0 0.333 -1.241 -5.442 0.00 0.00 C+0 HETATM 52 O UNK 0 0.647 -0.664 -6.717 0.00 0.00 O+0 HETATM 53 C UNK 0 1.204 -0.589 -4.360 0.00 0.00 C+0 HETATM 54 O UNK 0 0.523 0.561 -3.829 0.00 0.00 O+0 HETATM 55 C UNK 0 0.954 1.801 -4.387 0.00 0.00 C+0 HETATM 56 O UNK 0 1.457 2.578 -3.296 0.00 0.00 O+0 HETATM 57 C UNK 0 1.854 3.898 -3.688 0.00 0.00 C+0 HETATM 58 C UNK 0 2.462 4.582 -2.469 0.00 0.00 C+0 HETATM 59 C UNK 0 0.651 4.674 -4.249 0.00 0.00 C+0 HETATM 60 O UNK 0 1.012 5.985 -4.694 0.00 0.00 O+0 HETATM 61 C UNK 0 0.098 3.907 -5.453 0.00 0.00 C+0 HETATM 62 O UNK 0 -1.073 4.552 -5.976 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.251 2.471 -5.071 0.00 0.00 C+0 HETATM 64 O UNK 0 -0.628 1.755 -6.268 0.00 0.00 O+0 HETATM 65 C UNK 0 2.063 0.173 -0.101 0.00 0.00 C+0 HETATM 66 O UNK 0 1.393 1.305 -0.723 0.00 0.00 O+0 HETATM 67 C UNK 0 0.295 2.464 3.165 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.669 2.211 2.003 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.488 3.449 1.659 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.417 3.175 0.618 0.00 0.00 O+0 HETATM 71 S UNK 0 -1.912 2.695 -0.857 0.00 0.00 S+0 HETATM 72 O UNK 0 -1.795 1.253 -0.844 0.00 0.00 O+0 HETATM 73 O UNK 0 -2.712 3.376 -1.850 0.00 0.00 O+0 HETATM 74 O UNK 0 -0.414 3.274 -0.987 0.00 0.00 O+0 HETATM 75 C UNK 0 -2.260 3.914 2.894 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.356 4.093 4.122 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.468 2.850 4.465 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.400 1.718 4.968 0.00 0.00 C+0 HETATM 79 C UNK 0 0.563 3.109 5.587 0.00 0.00 C+0 HETATM 80 C UNK 0 0.521 4.182 6.411 0.00 0.00 C+0 HETATM 81 C UNK 0 1.431 4.408 7.599 0.00 0.00 C+0 HETATM 82 C UNK 0 2.157 3.123 8.045 0.00 0.00 C+0 HETATM 83 C UNK 0 1.167 2.194 8.782 0.00 0.00 C+0 HETATM 84 H UNK 0 3.705 1.126 13.675 0.00 0.00 H+0 HETATM 85 H UNK 0 3.642 0.054 12.239 0.00 0.00 H+0 HETATM 86 H UNK 0 5.187 0.354 13.066 0.00 0.00 H+0 HETATM 87 H UNK 0 2.521 1.982 11.042 0.00 0.00 H+0 HETATM 88 H UNK 0 2.810 3.193 12.288 0.00 0.00 H+0 HETATM 89 H UNK 0 4.532 4.173 10.481 0.00 0.00 H+0 HETATM 90 H UNK 0 2.832 5.465 11.534 0.00 0.00 H+0 HETATM 91 H UNK 0 1.552 4.743 10.562 0.00 0.00 H+0 HETATM 92 H UNK 0 2.778 5.788 9.803 0.00 0.00 H+0 HETATM 93 H UNK 0 4.033 4.121 8.293 0.00 0.00 H+0 HETATM 94 H UNK 0 4.127 1.269 9.338 0.00 0.00 H+0 HETATM 95 H UNK 0 5.345 2.223 8.491 0.00 0.00 H+0 HETATM 96 H UNK 0 3.246 0.483 7.415 0.00 0.00 H+0 HETATM 97 H UNK 0 4.534 1.291 6.516 0.00 0.00 H+0 HETATM 98 H UNK 0 3.325 3.268 6.236 0.00 0.00 H+0 HETATM 99 H UNK 0 1.163 1.128 6.167 0.00 0.00 H+0 HETATM 100 H UNK 0 2.980 0.798 4.564 0.00 0.00 H+0 HETATM 101 H UNK 0 2.937 2.471 4.069 0.00 0.00 H+0 HETATM 102 H UNK 0 0.765 0.368 3.618 0.00 0.00 H+0 HETATM 103 H UNK 0 0.550 -0.156 1.419 0.00 0.00 H+0 HETATM 104 H UNK 0 0.815 -2.524 1.348 0.00 0.00 H+0 HETATM 105 H UNK 0 2.344 -4.519 1.527 0.00 0.00 H+0 HETATM 106 H UNK 0 3.692 -3.433 1.951 0.00 0.00 H+0 HETATM 107 H UNK 0 2.385 -2.644 3.647 0.00 0.00 H+0 HETATM 108 H UNK 0 1.896 -3.240 -0.773 0.00 0.00 H+0 HETATM 109 H UNK 0 3.840 -2.166 -1.385 0.00 0.00 H+0 HETATM 110 H UNK 0 0.597 -1.137 -0.934 0.00 0.00 H+0 HETATM 111 H UNK 0 0.516 -1.956 -2.811 0.00 0.00 H+0 HETATM 112 H UNK 0 1.840 -4.317 -4.820 0.00 0.00 H+0 HETATM 113 H UNK 0 3.953 -3.342 -5.557 0.00 0.00 H+0 HETATM 114 H UNK 0 3.167 -1.866 -6.081 0.00 0.00 H+0 HETATM 115 H UNK 0 2.811 -3.392 -6.917 0.00 0.00 H+0 HETATM 116 H UNK 0 0.348 -3.158 -6.499 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.174 -4.787 -5.852 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.018 -4.502 -7.302 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.163 -2.240 -8.374 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.391 -1.756 -7.203 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.314 -2.541 -9.111 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.295 -4.552 -6.178 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.203 -2.324 -4.867 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.538 -6.037 -5.273 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.268 -4.666 -3.580 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.720 -3.720 -3.424 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.997 -5.018 -1.813 0.00 0.00 H+0 HETATM 128 H UNK 0 0.640 -5.472 -0.223 0.00 0.00 H+0 HETATM 129 H UNK 0 1.125 -5.428 -2.662 0.00 0.00 H+0 HETATM 130 H UNK 0 1.758 -6.877 -1.850 0.00 0.00 H+0 HETATM 131 H UNK 0 0.308 -6.977 -2.857 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.029 -8.191 -0.614 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.588 -8.036 1.591 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.527 -6.777 0.454 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.343 -8.852 -0.213 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.075 -7.812 -2.406 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.264 -6.842 -2.547 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.722 -1.001 -5.253 0.00 0.00 H+0 HETATM 139 H UNK 0 0.185 0.206 -6.732 0.00 0.00 H+0 HETATM 140 H UNK 0 2.176 -0.288 -4.770 0.00 0.00 H+0 HETATM 141 H UNK 0 1.760 1.658 -5.118 0.00 0.00 H+0 HETATM 142 H UNK 0 2.644 3.820 -4.447 0.00 0.00 H+0 HETATM 143 H UNK 0 1.716 4.723 -1.680 0.00 0.00 H+0 HETATM 144 H UNK 0 2.884 5.559 -2.725 0.00 0.00 H+0 HETATM 145 H UNK 0 3.258 3.963 -2.042 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.141 4.783 -3.498 0.00 0.00 H+0 HETATM 147 H UNK 0 1.134 6.537 -3.899 0.00 0.00 H+0 HETATM 148 H UNK 0 0.824 3.915 -6.276 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.847 5.503 -6.010 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.125 2.452 -4.409 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.308 2.333 -6.679 0.00 0.00 H+0 HETATM 152 H UNK 0 3.138 0.380 -0.163 0.00 0.00 H+0 HETATM 153 H UNK 0 1.694 1.269 -1.663 0.00 0.00 H+0 HETATM 154 H UNK 0 0.902 3.334 2.863 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.324 1.353 2.196 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.096 1.939 1.124 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.828 4.263 1.335 0.00 0.00 H+0 HETATM 158 H UNK 0 0.222 2.514 -0.901 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.070 3.208 3.116 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.765 4.862 2.670 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.709 4.960 3.934 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.994 4.354 4.976 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.901 2.014 5.898 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.187 1.468 4.251 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.859 0.790 5.176 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.233 4.953 6.286 0.00 0.00 H+0 HETATM 167 H UNK 0 0.820 4.801 8.419 0.00 0.00 H+0 HETATM 168 H UNK 0 2.148 5.194 7.332 0.00 0.00 H+0 HETATM 169 H UNK 0 0.281 1.966 8.183 0.00 0.00 H+0 HETATM 170 H UNK 0 0.801 2.665 9.700 0.00 0.00 H+0 HETATM 171 H UNK 0 1.619 1.235 9.053 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 3 4 1 CONECT 3 2 CONECT 4 5 2 87 88 CONECT 5 7 6 4 89 CONECT 6 5 90 91 92 CONECT 7 82 8 93 5 CONECT 8 9 7 94 95 CONECT 9 10 8 96 97 CONECT 10 11 82 9 98 CONECT 11 10 99 12 79 CONECT 12 13 11 100 101 CONECT 13 67 12 14 102 CONECT 14 13 15 CONECT 15 65 16 14 103 CONECT 16 17 15 CONECT 17 20 16 18 104 CONECT 18 19 17 105 106 CONECT 19 18 107 CONECT 20 22 17 21 108 CONECT 21 20 109 CONECT 22 65 20 23 110 CONECT 23 22 24 CONECT 24 53 25 23 111 CONECT 25 26 24 CONECT 26 28 25 27 112 CONECT 27 26 113 114 115 CONECT 28 51 26 29 116 CONECT 29 28 30 CONECT 30 39 31 29 117 CONECT 31 32 30 CONECT 32 35 31 33 118 CONECT 33 34 32 119 120 CONECT 34 33 121 CONECT 35 37 32 36 122 CONECT 36 35 123 CONECT 37 39 35 38 124 CONECT 38 37 125 CONECT 39 30 37 40 126 CONECT 40 39 41 CONECT 41 42 49 40 127 CONECT 42 43 41 CONECT 43 45 42 44 128 CONECT 44 43 129 130 131 CONECT 45 43 46 47 132 CONECT 46 45 133 CONECT 47 48 49 45 134 CONECT 48 47 135 CONECT 49 50 41 47 136 CONECT 50 49 137 CONECT 51 53 28 52 138 CONECT 52 51 139 CONECT 53 24 51 54 140 CONECT 54 53 55 CONECT 55 63 56 54 141 CONECT 56 57 55 CONECT 57 59 56 58 142 CONECT 58 57 143 144 145 CONECT 59 61 57 60 146 CONECT 60 59 147 CONECT 61 63 59 62 148 CONECT 62 61 149 CONECT 63 55 61 64 150 CONECT 64 63 151 CONECT 65 15 22 66 152 CONECT 66 65 153 CONECT 67 68 77 13 154 CONECT 68 69 67 155 156 CONECT 69 75 68 70 157 CONECT 70 69 71 CONECT 71 70 74 72 73 CONECT 72 71 CONECT 73 71 CONECT 74 71 158 CONECT 75 69 76 159 160 CONECT 76 75 77 161 162 CONECT 77 79 76 67 78 CONECT 78 77 163 164 165 CONECT 79 80 77 11 CONECT 80 79 81 166 CONECT 81 82 80 167 168 CONECT 82 81 10 7 83 CONECT 83 82 169 170 171 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 4 CONECT 88 4 CONECT 89 5 CONECT 90 6 CONECT 91 6 CONECT 92 6 CONECT 93 7 CONECT 94 8 CONECT 95 8 CONECT 96 9 CONECT 97 9 CONECT 98 10 CONECT 99 11 CONECT 100 12 CONECT 101 12 CONECT 102 13 CONECT 103 15 CONECT 104 17 CONECT 105 18 CONECT 106 18 CONECT 107 19 CONECT 108 20 CONECT 109 21 CONECT 110 22 CONECT 111 24 CONECT 112 26 CONECT 113 27 CONECT 114 27 CONECT 115 27 CONECT 116 28 CONECT 117 30 CONECT 118 32 CONECT 119 33 CONECT 120 33 CONECT 121 34 CONECT 122 35 CONECT 123 36 CONECT 124 37 CONECT 125 38 CONECT 126 39 CONECT 127 41 CONECT 128 43 CONECT 129 44 CONECT 130 44 CONECT 131 44 CONECT 132 45 CONECT 133 46 CONECT 134 47 CONECT 135 48 CONECT 136 49 CONECT 137 50 CONECT 138 51 CONECT 139 52 CONECT 140 53 CONECT 141 55 CONECT 142 57 CONECT 143 58 CONECT 144 58 CONECT 145 58 CONECT 146 59 CONECT 147 60 CONECT 148 61 CONECT 149 62 CONECT 150 63 CONECT 151 64 CONECT 152 65 CONECT 153 66 CONECT 154 67 CONECT 155 68 CONECT 156 68 CONECT 157 69 CONECT 158 74 CONECT 159 75 CONECT 160 75 CONECT 161 76 CONECT 162 76 CONECT 163 78 CONECT 164 78 CONECT 165 78 CONECT 166 80 CONECT 167 81 CONECT 168 81 CONECT 169 83 CONECT 170 83 CONECT 171 83 MASTER 0 0 0 0 0 0 0 0 171 0 358 0 END 3D PDB for NP0040109 (6alpha-O-[beta-D-fucopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-4)-[beta-+)SMILES for NP0040109 (6alpha-O-[beta-D-fucopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-4)-[beta-+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]4([H])C([H])([H])[C@]5([H])C(=C([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]56[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S](=O)(=O)O[H])C([H])([H])[C@]45[H])O[C@]([H])(C([H])([H])O[H])[C@]3([H])O[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0040109 (6alpha-O-[beta-D-fucopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-4)-[beta-+)InChI=1S/C54H88O28S/c1-19(14-20(2)57)26-8-9-27-25-16-30(29-15-24(82-83(69,70)71)10-12-54(29,7)28(25)11-13-53(26,27)6)75-50-43(68)45(36(61)32(18-56)76-50)79-51-47(81-49-41(66)38(63)34(59)22(4)73-49)42(67)44(23(5)74-51)78-52-46(39(64)35(60)31(17-55)77-52)80-48-40(65)37(62)33(58)21(3)72-48/h11,19,21-27,29-52,55-56,58-68H,8-10,12-18H2,1-7H3,(H,69,70,71)/t19-,21+,22+,23+,24-,25-,26+,27-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45-,46+,47+,48-,49-,50+,51-,52-,53+,54+/m0/s1 Structure for NP0040109 (6alpha-O-[beta-D-fucopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-4)-[beta-+)
3D Structure for NP0040109 (6alpha-O-[beta-D-fucopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-4)-[beta-+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H88O28S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1217.3300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1216.51828 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2S,5S,7S,8S,10S,11S,14R,15R)-8-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15-dimethyl-14-[(2S)-4-oxopentan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl]oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2S,5S,7S,8S,10S,11S,14R,15R)-8-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15-dimethyl-14-[(2S)-4-oxopentan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl]oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]4([H])C([H])([H])[C@]5([H])C(=C([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]56[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S](=O)(=O)O[H])C([H])([H])[C@]45[H])O[C@]([H])(C([H])([H])O[H])[C@]3([H])O[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H88O28S/c1-19(14-20(2)57)26-8-9-27-25-16-30(29-15-24(82-83(69,70)71)10-12-54(29,7)28(25)11-13-53(26,27)6)75-50-43(68)45(36(61)32(18-56)76-50)79-51-47(81-49-41(66)38(63)34(59)22(4)73-49)42(67)44(23(5)74-51)78-52-46(39(64)35(60)31(17-55)77-52)80-48-40(65)37(62)33(58)21(3)72-48/h11,19,21-27,29-52,55-56,58-68H,8-10,12-18H2,1-7H3,(H,69,70,71)/t19-,21+,22+,23+,24-,25-,26+,27-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45-,46+,47+,48-,49-,50+,51-,52-,53+,54+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IWCCJOSBKNJOTI-UIJLFHLNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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