Showing NP-Card for astrosterioside B (NP0043689)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 01:01:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043689 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | astrosterioside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | astrosterioside B is found in Astropecten monacanthus. It was first documented in 2013 (Thao, N. P., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043689 (astrosterioside B)Mrv1652306212103013D 196204 0 0 0 0 999 V2000 -10.5846 1.9495 -8.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4459 2.9413 -7.3104 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1923 4.3461 -7.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3140 2.5548 -6.3354 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5067 1.2011 -5.6332 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7480 1.2249 -4.9353 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3465 0.9323 -4.6526 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4042 -0.4235 -3.9023 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3834 -1.5882 -4.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6958 -0.5082 -3.2582 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3378 -0.4868 -2.7620 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4527 -1.7473 -1.8547 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0648 -1.9809 -1.2427 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2754 -0.7336 -1.6178 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7403 -0.8194 -1.5385 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3113 -0.9421 -0.0695 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7902 -0.9087 0.1115 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4351 -0.9138 1.4974 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 -2.0925 2.2110 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8838 -1.8509 3.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6564 -0.7952 4.0280 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3745 0.4728 3.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1711 -0.5230 4.3685 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1257 0.1308 5.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4206 -1.8642 4.3861 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9946 -1.7319 4.6191 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 -1.4493 5.9715 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5909 -0.0434 6.1143 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 0.4465 5.2758 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8876 -0.4621 5.2523 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0894 0.3053 5.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9840 0.2199 4.2873 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3152 0.4485 4.7667 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5446 1.7636 5.3037 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4291 1.7447 6.8339 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1819 2.8026 7.4304 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7342 2.8799 4.6178 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4829 3.1577 5.2624 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4455 2.4745 3.1760 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7359 3.5665 2.5684 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6217 1.1707 3.1171 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9750 0.5571 1.8581 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -0.0879 1.2077 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6152 -1.3471 1.8262 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4757 -1.9870 1.2381 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2246 -3.2740 2.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -2.2816 -0.2458 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5609 -2.8489 -0.8602 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 -1.0144 -1.0161 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5452 -1.4790 -2.3227 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3563 -0.5106 -3.3494 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9679 -0.4681 -3.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 -0.3414 -5.1699 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9886 0.8158 -5.5400 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0464 1.0848 -6.9376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3467 -0.2054 -5.6849 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8011 1.1548 -5.7373 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1199 -0.9414 -4.6096 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5007 -0.5886 -4.6216 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2623 -0.2741 -0.2808 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5469 0.9756 -0.9316 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8353 -1.4280 6.4348 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0074 -2.2693 6.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5826 -2.3010 6.3580 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4284 -2.9094 7.6596 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -4.2026 7.6026 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4259 -4.0950 7.3318 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2305 -5.3707 7.3064 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6964 -5.1288 6.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0922 -6.0896 8.6587 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6656 -7.3991 8.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 -6.2065 9.0349 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4958 -6.7715 10.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0579 -4.8402 8.9835 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4592 -5.0069 9.2579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 -2.5974 3.0351 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7262 -4.0115 3.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 0.3927 -0.5017 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2662 0.5708 -0.1988 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7680 1.9293 -0.6843 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1734 1.9891 -0.5038 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 3.0231 0.6059 S 0 0 2 0 0 6 0 0 0 0 0 0 2.2520 4.3216 0.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 2.8482 0.4649 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 2.5005 1.8633 O 0 5 0 0 0 1 0 0 0 0 0 0 0.4774 2.1276 -2.1665 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9964 1.9050 -2.5010 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5565 0.5296 -2.0225 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8852 -0.5816 -2.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 0.3887 -2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 1.2345 -2.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2958 1.0725 -3.2955 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8066 -0.3562 -3.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3072 -1.3060 -4.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5402 0.2658 9.7286 Na 0 3 0 0 0 15 0 0 0 0 0 0 -11.3395 2.2911 -9.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9011 0.9645 -8.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6379 1.8314 -9.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3971 2.9677 -6.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1301 5.0794 -7.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0057 4.6549 -8.5299 H 0 0 0 0 0 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-2.3227 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3563 -0.5106 -3.3494 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9679 -0.4681 -3.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 -0.3414 -5.1699 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9886 0.8158 -5.5400 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0464 1.0848 -6.9376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3467 -0.2054 -5.6849 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8011 1.1548 -5.7373 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1199 -0.9414 -4.6096 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5007 -0.5886 -4.6216 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2623 -0.2741 -0.2808 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5469 0.9756 -0.9316 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8353 -1.4280 6.4348 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0074 -2.2693 6.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5826 -2.3010 6.3580 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4284 -2.9094 7.6596 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -4.2026 7.6026 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4259 -4.0950 7.3318 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2305 -5.3707 7.3064 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6964 -5.1288 6.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0922 -6.0896 8.6587 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6656 -7.3991 8.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 -6.2065 9.0349 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4958 -6.7715 10.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0579 -4.8402 8.9835 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4592 -5.0069 9.2579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 -2.5974 3.0351 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7262 -4.0115 3.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 0.3927 -0.5017 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2662 0.5708 -0.1988 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7680 1.9293 -0.6843 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1734 1.9891 -0.5038 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 3.0231 0.6059 S 0 0 2 0 0 6 0 0 0 0 0 0 2.2520 4.3216 0.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 2.8482 0.4649 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 2.5005 1.8633 O 0 5 0 0 0 1 0 0 0 0 0 0 0.4774 2.1276 -2.1665 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9964 1.9050 -2.5010 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5565 0.5296 -2.0225 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8852 -0.5816 -2.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 0.3887 -2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 1.2345 -2.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2958 1.0725 -3.2955 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8066 -0.3562 -3.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3072 -1.3060 -4.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5402 0.2658 9.7286 Na 0 3 0 0 0 15 0 0 0 0 0 0 -11.3395 2.2911 -9.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9011 0.9645 -8.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6379 1.8314 -9.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3971 2.9677 -6.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1301 5.0794 -7.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0057 4.6549 -8.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2563 4.3870 -8.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3549 2.5534 -6.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2510 3.3385 -5.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5518 0.4061 -6.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7920 0.3872 -4.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4070 0.9994 -5.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3538 1.7355 -3.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2747 -2.5581 -4.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3339 -1.6537 -5.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5909 -1.4891 -5.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7108 0.1503 -2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5979 0.3494 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7626 -2.6457 -2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1957 -1.5748 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6105 -2.8836 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1268 -2.1197 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5920 0.0558 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4103 -1.7273 -2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7600 -0.1375 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7155 -1.8712 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 -1.7799 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0745 -2.8937 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1658 -1.1219 4.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4179 0.2523 3.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 1.2410 4.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 0.8910 2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7062 0.1596 3.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2071 0.4571 5.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 -2.4959 5.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5237 -1.6880 6.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 0.5765 4.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 1.4480 5.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 -1.0339 4.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0053 -0.8169 3.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5971 1.9585 5.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 1.8271 7.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8108 0.7983 7.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1170 2.6389 7.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2957 3.8207 4.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9909 3.7124 4.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3864 2.3651 2.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3387 3.2422 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5526 1.4093 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9864 0.5339 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 -1.3441 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 -3.0522 3.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 -3.9371 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -3.8137 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5298 -3.0255 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7316 -2.7867 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2585 -0.3661 -1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6684 0.4884 -3.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 -1.2811 -5.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 0.5745 -5.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2622 1.7257 -4.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 1.7939 -7.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4906 -0.6377 -6.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2733 1.5868 -6.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 -2.0266 -4.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 0.3899 -4.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1848 -0.8630 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1413 1.7046 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8704 -0.8784 7.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7606 -1.6487 6.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 -3.0955 5.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 -4.8028 6.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2060 -5.9802 6.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 -4.6040 6.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2551 -6.0667 6.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 -4.4899 7.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6211 -5.5322 9.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 -7.8300 9.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 -6.9142 8.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4298 -6.6220 10.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 -4.1958 9.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8762 -4.1618 8.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 -2.4986 2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 -4.1251 3.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 1.2222 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4576 0.5036 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8553 -0.2403 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2579 2.7188 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 3.1421 -2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 1.4629 -2.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 2.0125 -3.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 2.7173 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 -0.4453 -3.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2036 -0.5856 -2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 -1.5858 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3716 2.1013 -3.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4443 1.3350 -4.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8526 1.8097 -2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6002 -0.9354 -5.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2166 -1.3882 -4.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7005 -2.3207 -4.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 41 39 1 0 0 0 0 39 37 1 0 0 0 0 37 34 1 0 0 0 0 34 33 1 0 0 0 0 33 32 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 43 60 1 0 0 0 0 60 49 1 0 0 0 0 49 47 1 0 0 0 0 47 45 1 0 0 0 0 45 44 1 0 0 0 0 44 43 1 0 0 0 0 47 48 1 0 0 0 0 49 50 1 0 0 0 0 60 61 1 0 0 0 0 66 65 1 0 0 0 0 86 80 1 0 0 0 0 74 72 1 0 0 0 0 72 70 1 0 0 0 0 70 68 1 0 0 0 0 86 87 1 0 0 0 0 80 79 1 0 0 0 0 79 78 1 0 0 0 0 88 87 1 0 0 0 0 88 78 1 0 0 0 0 68 67 1 0 0 0 0 67 66 1 0 0 0 0 70 71 1 0 0 0 0 72 73 1 0 0 0 0 88 90 1 0 0 0 0 78 17 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 90 15 1 0 0 0 0 74 75 1 0 0 0 0 56 58 1 0 0 0 0 27 64 1 0 0 0 0 90 91 2 0 0 0 0 15 14 1 0 0 0 0 93 92 1 0 0 0 0 92 91 1 0 0 0 0 93 14 1 0 0 0 0 64 62 1 0 0 0 0 62 30 1 0 0 0 0 30 29 1 0 0 0 0 29 28 1 0 0 0 0 28 27 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 12 11 1 0 0 0 0 11 93 1 0 0 0 0 80 81 1 0 0 0 0 30 31 1 0 0 0 0 88 89 1 6 0 0 0 62 63 1 0 0 0 0 15119 1 6 0 0 0 64 65 1 0 0 0 0 93 94 1 6 0 0 0 58 51 1 0 0 0 0 78180 1 1 0 0 0 17 18 1 0 0 0 0 51 52 1 0 0 0 0 14118 1 1 0 0 0 52 53 1 0 0 0 0 11113 1 1 0 0 0 53 56 1 0 0 0 0 11 8 1 0 0 0 0 56 57 1 0 0 0 0 8 7 1 0 0 0 0 58 59 1 0 0 0 0 8 9 1 0 0 0 0 51 50 1 0 0 0 0 81 82 1 0 0 0 0 82 85 1 1 0 0 0 66 74 1 0 0 0 0 32 41 1 0 0 0 0 82 83 2 0 0 0 0 19 76 1 0 0 0 0 82 84 2 0 0 0 0 76 25 1 0 0 0 0 35 36 1 0 0 0 0 25 23 1 0 0 0 0 53 54 1 0 0 0 0 23 21 1 0 0 0 0 54 55 1 0 0 0 0 21 20 1 0 0 0 0 8 10 1 1 0 0 0 20 19 1 0 0 0 0 7 5 1 0 0 0 0 5 4 1 0 0 0 0 23 24 1 0 0 0 0 4 2 1 0 0 0 0 25 26 1 0 0 0 0 5 6 1 0 0 0 0 76 77 1 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 68 69 1 0 0 0 0 34 35 1 0 0 0 0 32 31 1 0 0 0 0 27 26 1 0 0 0 0 21 22 1 0 0 0 0 19 18 1 0 0 0 0 45 46 1 0 0 0 0 43 42 1 0 0 0 0 56158 1 6 0 0 0 58160 1 6 0 0 0 51153 1 1 0 0 0 53154 1 6 0 0 0 57159 1 0 0 0 0 59161 1 0 0 0 0 73175 1 0 0 0 0 66167 1 6 0 0 0 70172 1 1 0 0 0 71173 1 0 0 0 0 72174 1 6 0 0 0 74176 1 1 0 0 0 75177 1 0 0 0 0 69169 1 0 0 0 0 69170 1 0 0 0 0 69171 1 0 0 0 0 68168 1 6 0 0 0 32135 1 6 0 0 0 37140 1 6 0 0 0 38141 1 0 0 0 0 39142 1 6 0 0 0 40143 1 0 0 0 0 41144 1 6 0 0 0 35137 1 0 0 0 0 35138 1 0 0 0 0 34136 1 1 0 0 0 27131 1 1 0 0 0 30134 1 6 0 0 0 62164 1 1 0 0 0 63165 1 0 0 0 0 64166 1 6 0 0 0 29132 1 0 0 0 0 29133 1 0 0 0 0 19123 1 6 0 0 0 23128 1 6 0 0 0 24129 1 0 0 0 0 25130 1 1 0 0 0 76178 1 6 0 0 0 77179 1 0 0 0 0 22125 1 0 0 0 0 22126 1 0 0 0 0 22127 1 0 0 0 0 21124 1 1 0 0 0 43145 1 6 0 0 0 47150 1 1 0 0 0 48151 1 0 0 0 0 49152 1 6 0 0 0 60162 1 1 0 0 0 61163 1 0 0 0 0 46147 1 0 0 0 0 46148 1 0 0 0 0 46149 1 0 0 0 0 45146 1 6 0 0 0 86184 1 0 0 0 0 86185 1 0 0 0 0 80183 1 1 0 0 0 79181 1 0 0 0 0 79182 1 0 0 0 0 87186 1 0 0 0 0 87187 1 0 0 0 0 17122 1 6 0 0 0 16120 1 0 0 0 0 16121 1 0 0 0 0 92192 1 0 0 0 0 92193 1 0 0 0 0 91191 1 0 0 0 0 13116 1 0 0 0 0 13117 1 0 0 0 0 12114 1 0 0 0 0 12115 1 0 0 0 0 89188 1 0 0 0 0 89189 1 0 0 0 0 89190 1 0 0 0 0 94194 1 0 0 0 0 94195 1 0 0 0 0 94196 1 0 0 0 0 7107 1 0 0 0 0 7108 1 0 0 0 0 9109 1 0 0 0 0 9110 1 0 0 0 0 9111 1 0 0 0 0 36139 1 0 0 0 0 54155 1 0 0 0 0 54156 1 0 0 0 0 55157 1 0 0 0 0 10112 1 0 0 0 0 5105 1 6 0 0 0 4103 1 0 0 0 0 4104 1 0 0 0 0 2 99 1 1 0 0 0 6106 1 0 0 0 0 1 96 1 0 0 0 0 1 97 1 0 0 0 0 1 98 1 0 0 0 0 3100 1 0 0 0 0 3101 1 0 0 0 0 3102 1 0 0 0 0 M CHG 2 85 -1 95 1 M END > <DATABASE_ID> NP0043689 > <DATABASE_NAME> NP-MRD > <SMILES> [Na+].[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[C@]4([H])C([H])([H])O[C@@]([H])(O[C@]5([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]6([H])C([H])([H])[C@]7([H])C(=C([H])C([H])([H])[C@@]8(C([H])([H])[H])[C@@]7([H])C([H])([H])C([H])([H])[C@]8([H])[C@](O[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@]67[H])O[C@]([H])(C([H])([H])[H])[C@@]5([H])O[H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@@]4([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]3([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C61H102O32S.Na/c1-22(2)15-26(64)18-61(8,77)36-10-9-29-28-17-32(31-16-27(93-94(78,79)80)11-13-59(31,6)30(28)12-14-60(29,36)7)85-55-47(75)50(39(67)24(4)83-55)90-57-51(91-53-46(74)43(71)37(65)23(3)82-53)42(70)35(21-81-57)88-58-52(44(72)40(68)33(19-62)87-58)92-56-48(76)49(38(66)25(5)84-56)89-54-45(73)41(69)34(20-63)86-54;/h12,22-29,31-58,62-77H,9-11,13-21H2,1-8H3,(H,78,79,80);/q;+1/p-1/t23-,24-,25-,26+,27+,28+,29+,31-,32+,33-,34+,35-,36+,37-,38-,39-,40+,41-,42+,43+,44+,45-,46-,47-,48-,49+,50+,51-,52-,53+,54+,55+,56+,57+,58+,59-,60+,61+;/m1./s1 > <INCHI_KEY> TYTSANCOUOQNHJ-NFLXVXHISA-M > <FORMULA> C61H101NaO32S > <MOLECULAR_WEIGHT> 1401.5 > <EXACT_MASS> 1400.58943655 > <JCHEM_ACCEPTOR_COUNT> 31 > <JCHEM_ATOM_COUNT> 196 > <JCHEM_AVERAGE_POLARIZABILITY> 141.32974727774416 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 16 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> sodium (2S,5S,7S,8S,10S,11S,14S,15S)-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-14-[(2S,4S)-2,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl sulfate > <ALOGPS_LOGP> 0.66 > <JCHEM_LOGP> -3.139223846333333 > <ALOGPS_LOGS> -2.28 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 10 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.690412492327935 > <JCHEM_PKA_STRONGEST_ACIDIC> -1.6013663087858578 > <JCHEM_PKA_STRONGEST_BASIC> -3.6792661605313626 > <JCHEM_POLAR_SURFACE_AREA> 500.8700000000001 > <JCHEM_REFRACTIVITY> 312.3108000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.39e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> sodium (2S,5S,7S,8S,10S,11S,14S,15S)-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-14-[(2S,4S)-2,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl sulfate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043689 (astrosterioside B)RDKit 3D 196204 0 0 0 0 0 0 0 0999 V2000 -10.5846 1.9495 -8.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4459 2.9413 -7.3104 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1923 4.3461 -7.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3140 2.5548 -6.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5067 1.2011 -5.6332 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7480 1.2249 -4.9353 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3465 0.9323 -4.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4042 -0.4235 -3.9023 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3834 -1.5882 -4.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6958 -0.5082 -3.2582 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3378 -0.4868 -2.7620 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4527 -1.7473 -1.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0648 -1.9809 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2754 -0.7336 -1.6178 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7403 -0.8194 -1.5385 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3113 -0.9421 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 -0.9087 0.1115 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4351 -0.9138 1.4974 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 -2.0925 2.2110 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8838 -1.8509 3.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6564 -0.7952 4.0280 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3745 0.4728 3.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1711 -0.5230 4.3685 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1257 0.1308 5.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4206 -1.8642 4.3861 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9946 -1.7319 4.6191 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 -1.4493 5.9715 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5909 -0.0434 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0 0 -0.0922 -6.0896 8.6587 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6656 -7.3991 8.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 -6.2065 9.0349 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4958 -6.7715 10.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0579 -4.8402 8.9835 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4592 -5.0069 9.2579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 -2.5974 3.0351 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7262 -4.0115 3.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 0.3927 -0.5017 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2662 0.5708 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 1.9293 -0.6843 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1734 1.9891 -0.5038 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 3.0231 0.6059 S 0 0 2 0 0 6 0 0 0 0 0 0 2.2520 4.3216 0.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 2.8482 0.4649 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 2.5005 1.8633 O 0 0 0 0 0 1 0 0 0 0 0 0 0.4774 2.1276 -2.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 1.9050 -2.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5565 0.5296 -2.0225 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8852 -0.5816 -2.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 0.3887 -2.2267 C 0 0 0 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-2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6002 -0.9354 -5.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2166 -1.3882 -4.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7005 -2.3207 -4.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 41 39 1 0 39 37 1 0 37 34 1 0 34 33 1 0 33 32 1 0 37 38 1 0 39 40 1 0 41 42 1 0 43 60 1 0 60 49 1 0 49 47 1 0 47 45 1 0 45 44 1 0 44 43 1 0 47 48 1 0 49 50 1 0 60 61 1 0 66 65 1 0 86 80 1 0 74 72 1 0 72 70 1 0 70 68 1 0 86 87 1 0 80 79 1 0 79 78 1 0 88 87 1 0 88 78 1 0 68 67 1 0 67 66 1 0 70 71 1 0 72 73 1 0 88 90 1 0 78 17 1 0 17 16 1 0 16 15 1 0 90 15 1 0 74 75 1 0 56 58 1 0 27 64 1 0 90 91 2 0 15 14 1 0 93 92 1 0 92 91 1 0 93 14 1 0 64 62 1 0 62 30 1 0 30 29 1 0 29 28 1 0 28 27 1 0 14 13 1 0 13 12 1 0 12 11 1 0 11 93 1 0 80 81 1 0 30 31 1 0 88 89 1 6 62 63 1 0 15119 1 6 64 65 1 0 93 94 1 6 58 51 1 0 78180 1 1 17 18 1 0 51 52 1 0 14118 1 1 52 53 1 0 11113 1 1 53 56 1 0 11 8 1 0 56 57 1 0 8 7 1 0 58 59 1 0 8 9 1 0 51 50 1 0 81 82 1 0 82 85 1 1 66 74 1 0 32 41 1 0 82 83 2 0 19 76 1 0 82 84 2 0 76 25 1 0 35 36 1 0 25 23 1 0 53 54 1 0 23 21 1 0 54 55 1 0 21 20 1 0 8 10 1 1 20 19 1 0 7 5 1 0 5 4 1 0 23 24 1 0 4 2 1 0 25 26 1 0 5 6 1 0 76 77 1 0 2 1 1 0 2 3 1 0 68 69 1 0 34 35 1 0 32 31 1 0 27 26 1 0 21 22 1 0 19 18 1 0 45 46 1 0 43 42 1 0 56158 1 6 58160 1 6 51153 1 1 53154 1 6 57159 1 0 59161 1 0 73175 1 0 66167 1 6 70172 1 1 71173 1 0 72174 1 6 74176 1 1 75177 1 0 69169 1 0 69170 1 0 69171 1 0 68168 1 6 32135 1 6 37140 1 6 38141 1 0 39142 1 6 40143 1 0 41144 1 6 35137 1 0 35138 1 0 34136 1 1 27131 1 1 30134 1 6 62164 1 1 63165 1 0 64166 1 6 29132 1 0 29133 1 0 19123 1 6 23128 1 6 24129 1 0 25130 1 1 76178 1 6 77179 1 0 22125 1 0 22126 1 0 22127 1 0 21124 1 1 43145 1 6 47150 1 1 48151 1 0 49152 1 6 60162 1 1 61163 1 0 46147 1 0 46148 1 0 46149 1 0 45146 1 6 86184 1 0 86185 1 0 80183 1 1 79181 1 0 79182 1 0 87186 1 0 87187 1 0 17122 1 6 16120 1 0 16121 1 0 92192 1 0 92193 1 0 91191 1 0 13116 1 0 13117 1 0 12114 1 0 12115 1 0 89188 1 0 89189 1 0 89190 1 0 94194 1 0 94195 1 0 94196 1 0 7107 1 0 7108 1 0 9109 1 0 9110 1 0 9111 1 0 36139 1 0 54155 1 0 54156 1 0 55157 1 0 10112 1 0 5105 1 6 4103 1 0 4104 1 0 2 99 1 1 6106 1 0 1 96 1 0 1 97 1 0 1 98 1 0 3100 1 0 3101 1 0 3102 1 0 M CHG 2 85 -1 95 1 M END PDB for NP0043689 (astrosterioside B)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 -10.585 1.950 -8.466 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.446 2.941 -7.310 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.192 4.346 -7.865 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.314 2.555 -6.335 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.507 1.201 -5.633 0.00 0.00 C+0 HETATM 6 O UNK 0 -10.748 1.225 -4.935 0.00 0.00 O+0 HETATM 7 C UNK 0 -8.347 0.932 -4.653 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.404 -0.424 -3.902 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.383 -1.588 -4.901 0.00 0.00 C+0 HETATM 10 O UNK 0 -9.696 -0.508 -3.258 0.00 0.00 O+0 HETATM 11 C UNK 0 -7.338 -0.487 -2.762 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.453 -1.747 -1.855 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.065 -1.981 -1.243 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.275 -0.734 -1.618 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.740 -0.819 -1.539 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.311 -0.942 -0.070 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.790 -0.909 0.112 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.435 -0.914 1.497 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.776 -2.092 2.211 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.884 -1.851 3.078 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.656 -0.795 4.028 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.374 0.473 3.571 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.171 -0.523 4.369 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.126 0.131 5.643 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.421 -1.864 4.386 0.00 0.00 C+0 HETATM 26 O UNK 0 0.995 -1.732 4.619 0.00 0.00 O+0 HETATM 27 C UNK 0 1.349 -1.449 5.971 0.00 0.00 C+0 HETATM 28 O UNK 0 1.591 -0.043 6.114 0.00 0.00 O+0 HETATM 29 C UNK 0 2.651 0.447 5.276 0.00 0.00 C+0 HETATM 30 C UNK 0 3.888 -0.462 5.252 0.00 0.00 C+0 HETATM 31 O UNK 0 5.089 0.305 5.396 0.00 0.00 O+0 HETATM 32 C UNK 0 5.984 0.220 4.287 0.00 0.00 C+0 HETATM 33 O UNK 0 7.315 0.449 4.767 0.00 0.00 O+0 HETATM 34 C UNK 0 7.545 1.764 5.304 0.00 0.00 C+0 HETATM 35 C UNK 0 7.429 1.745 6.834 0.00 0.00 C+0 HETATM 36 O UNK 0 8.182 2.803 7.430 0.00 0.00 O+0 HETATM 37 C UNK 0 6.734 2.880 4.618 0.00 0.00 C+0 HETATM 38 O UNK 0 5.483 3.158 5.262 0.00 0.00 O+0 HETATM 39 C UNK 0 6.446 2.474 3.176 0.00 0.00 C+0 HETATM 40 O UNK 0 5.736 3.567 2.568 0.00 0.00 O+0 HETATM 41 C UNK 0 5.622 1.171 3.117 0.00 0.00 C+0 HETATM 42 O UNK 0 5.975 0.557 1.858 0.00 0.00 O+0 HETATM 43 C UNK 0 4.880 -0.088 1.208 0.00 0.00 C+0 HETATM 44 O UNK 0 4.615 -1.347 1.826 0.00 0.00 O+0 HETATM 45 C UNK 0 3.476 -1.987 1.238 0.00 0.00 C+0 HETATM 46 C UNK 0 3.225 -3.274 2.018 0.00 0.00 C+0 HETATM 47 C UNK 0 3.728 -2.282 -0.246 0.00 0.00 C+0 HETATM 48 O UNK 0 2.561 -2.849 -0.860 0.00 0.00 O+0 HETATM 49 C UNK 0 4.134 -1.014 -1.016 0.00 0.00 C+0 HETATM 50 O UNK 0 4.545 -1.479 -2.323 0.00 0.00 O+0 HETATM 51 C UNK 0 4.356 -0.511 -3.349 0.00 0.00 C+0 HETATM 52 O UNK 0 2.968 -0.468 -3.734 0.00 0.00 O+0 HETATM 53 C UNK 0 2.911 -0.341 -5.170 0.00 0.00 C+0 HETATM 54 C UNK 0 1.989 0.816 -5.540 0.00 0.00 C+0 HETATM 55 O UNK 0 2.046 1.085 -6.938 0.00 0.00 O+0 HETATM 56 C UNK 0 4.347 -0.205 -5.685 0.00 0.00 C+0 HETATM 57 O UNK 0 4.801 1.155 -5.737 0.00 0.00 O+0 HETATM 58 C UNK 0 5.120 -0.941 -4.610 0.00 0.00 C+0 HETATM 59 O UNK 0 6.501 -0.589 -4.622 0.00 0.00 O+0 HETATM 60 C UNK 0 5.262 -0.274 -0.281 0.00 0.00 C+0 HETATM 61 O UNK 0 5.547 0.976 -0.932 0.00 0.00 O+0 HETATM 62 C UNK 0 3.835 -1.428 6.435 0.00 0.00 C+0 HETATM 63 O UNK 0 5.007 -2.269 6.437 0.00 0.00 O+0 HETATM 64 C UNK 0 2.583 -2.301 6.358 0.00 0.00 C+0 HETATM 65 O UNK 0 2.428 -2.909 7.660 0.00 0.00 O+0 HETATM 66 C UNK 0 1.820 -4.203 7.603 0.00 0.00 C+0 HETATM 67 O UNK 0 0.426 -4.095 7.332 0.00 0.00 O+0 HETATM 68 C UNK 0 -0.231 -5.371 7.306 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.696 -5.129 6.962 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.092 -6.090 8.659 0.00 0.00 C+0 HETATM 71 O UNK 0 -0.666 -7.399 8.612 0.00 0.00 O+0 HETATM 72 C UNK 0 1.385 -6.207 9.035 0.00 0.00 C+0 HETATM 73 O UNK 0 1.496 -6.771 10.352 0.00 0.00 O+0 HETATM 74 C UNK 0 2.058 -4.840 8.983 0.00 0.00 C+0 HETATM 75 O UNK 0 3.459 -5.007 9.258 0.00 0.00 O+0 HETATM 76 C UNK 0 -0.575 -2.597 3.035 0.00 0.00 C+0 HETATM 77 O UNK 0 -0.726 -4.011 3.304 0.00 0.00 O+0 HETATM 78 C UNK 0 -1.234 0.393 -0.502 0.00 0.00 C+0 HETATM 79 C UNK 0 0.266 0.571 -0.199 0.00 0.00 C+0 HETATM 80 C UNK 0 0.768 1.929 -0.684 0.00 0.00 C+0 HETATM 81 O UNK 0 2.173 1.989 -0.504 0.00 0.00 O+0 HETATM 82 S UNK 0 2.762 3.023 0.606 0.00 0.00 S+0 HETATM 83 O UNK 0 2.252 4.322 0.194 0.00 0.00 O+0 HETATM 84 O UNK 0 4.210 2.848 0.465 0.00 0.00 O+0 HETATM 85 O UNK 0 2.240 2.501 1.863 0.00 0.00 O-1 HETATM 86 C UNK 0 0.477 2.128 -2.167 0.00 0.00 C+0 HETATM 87 C UNK 0 -0.996 1.905 -2.501 0.00 0.00 C+0 HETATM 88 C UNK 0 -1.557 0.530 -2.022 0.00 0.00 C+0 HETATM 89 C UNK 0 -0.885 -0.582 -2.871 0.00 0.00 C+0 HETATM 90 C UNK 0 -3.086 0.389 -2.227 0.00 0.00 C+0 HETATM 91 C UNK 0 -3.826 1.234 -2.981 0.00 0.00 C+0 HETATM 92 C UNK 0 -5.296 1.073 -3.296 0.00 0.00 C+0 HETATM 93 C UNK 0 -5.807 -0.356 -3.023 0.00 0.00 C+0 HETATM 94 C UNK 0 -5.307 -1.306 -4.133 0.00 0.00 C+0 HETATM 95 Na UNK 0 -2.540 0.266 9.729 0.00 0.00 Na+1 HETATM 96 H UNK 0 -11.339 2.291 -9.182 0.00 0.00 H+0 HETATM 97 H UNK 0 -10.901 0.965 -8.110 0.00 0.00 H+0 HETATM 98 H UNK 0 -9.638 1.831 -9.004 0.00 0.00 H+0 HETATM 99 H UNK 0 -11.397 2.968 -6.765 0.00 0.00 H+0 HETATM 100 H UNK 0 -10.130 5.079 -7.053 0.00 0.00 H+0 HETATM 101 H UNK 0 -11.006 4.655 -8.530 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.256 4.387 -8.432 0.00 0.00 H+0 HETATM 103 H UNK 0 -8.355 2.553 -6.869 0.00 0.00 H+0 HETATM 104 H UNK 0 -9.251 3.338 -5.568 0.00 0.00 H+0 HETATM 105 H UNK 0 -9.552 0.406 -6.383 0.00 0.00 H+0 HETATM 106 H UNK 0 -10.792 0.387 -4.427 0.00 0.00 H+0 HETATM 107 H UNK 0 -7.407 0.999 -5.210 0.00 0.00 H+0 HETATM 108 H UNK 0 -8.354 1.736 -3.904 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.275 -2.558 -4.410 0.00 0.00 H+0 HETATM 110 H UNK 0 -9.334 -1.654 -5.444 0.00 0.00 H+0 HETATM 111 H UNK 0 -7.591 -1.489 -5.646 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.711 0.150 -2.538 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.598 0.349 -2.091 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.763 -2.646 -2.393 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.196 -1.575 -1.067 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.611 -2.884 -1.666 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.127 -2.120 -0.159 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.592 0.056 -0.914 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.410 -1.727 -2.058 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.760 -0.138 0.528 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.716 -1.871 0.348 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.323 -1.780 -0.362 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.075 -2.894 1.525 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.166 -1.122 4.944 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.418 0.252 3.321 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.357 1.241 4.350 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.915 0.891 2.670 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.706 0.160 3.648 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.207 0.457 5.757 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.827 -2.496 5.186 0.00 0.00 H+0 HETATM 131 H UNK 0 0.524 -1.688 6.649 0.00 0.00 H+0 HETATM 132 H UNK 0 2.260 0.577 4.260 0.00 0.00 H+0 HETATM 133 H UNK 0 2.909 1.448 5.637 0.00 0.00 H+0 HETATM 134 H UNK 0 3.904 -1.034 4.319 0.00 0.00 H+0 HETATM 135 H UNK 0 6.005 -0.817 3.935 0.00 0.00 H+0 HETATM 136 H UNK 0 8.597 1.958 5.059 0.00 0.00 H+0 HETATM 137 H UNK 0 6.392 1.827 7.173 0.00 0.00 H+0 HETATM 138 H UNK 0 7.811 0.798 7.234 0.00 0.00 H+0 HETATM 139 H UNK 0 9.117 2.639 7.223 0.00 0.00 H+0 HETATM 140 H UNK 0 7.296 3.821 4.655 0.00 0.00 H+0 HETATM 141 H UNK 0 4.991 3.712 4.619 0.00 0.00 H+0 HETATM 142 H UNK 0 7.386 2.365 2.623 0.00 0.00 H+0 HETATM 143 H UNK 0 5.339 3.242 1.722 0.00 0.00 H+0 HETATM 144 H UNK 0 4.553 1.409 3.131 0.00 0.00 H+0 HETATM 145 H UNK 0 3.986 0.534 1.285 0.00 0.00 H+0 HETATM 146 H UNK 0 2.594 -1.344 1.359 0.00 0.00 H+0 HETATM 147 H UNK 0 3.062 -3.052 3.078 0.00 0.00 H+0 HETATM 148 H UNK 0 4.095 -3.937 1.969 0.00 0.00 H+0 HETATM 149 H UNK 0 2.352 -3.814 1.640 0.00 0.00 H+0 HETATM 150 H UNK 0 4.530 -3.026 -0.344 0.00 0.00 H+0 HETATM 151 H UNK 0 2.732 -2.787 -1.821 0.00 0.00 H+0 HETATM 152 H UNK 0 3.259 -0.366 -1.139 0.00 0.00 H+0 HETATM 153 H UNK 0 4.668 0.488 -3.034 0.00 0.00 H+0 HETATM 154 H UNK 0 2.492 -1.281 -5.550 0.00 0.00 H+0 HETATM 155 H UNK 0 0.956 0.575 -5.267 0.00 0.00 H+0 HETATM 156 H UNK 0 2.262 1.726 -4.995 0.00 0.00 H+0 HETATM 157 H UNK 0 1.399 1.794 -7.104 0.00 0.00 H+0 HETATM 158 H UNK 0 4.491 -0.638 -6.680 0.00 0.00 H+0 HETATM 159 H UNK 0 4.273 1.587 -6.437 0.00 0.00 H+0 HETATM 160 H UNK 0 5.043 -2.027 -4.747 0.00 0.00 H+0 HETATM 161 H UNK 0 6.511 0.390 -4.664 0.00 0.00 H+0 HETATM 162 H UNK 0 6.185 -0.863 -0.353 0.00 0.00 H+0 HETATM 163 H UNK 0 5.141 1.705 -0.398 0.00 0.00 H+0 HETATM 164 H UNK 0 3.870 -0.878 7.385 0.00 0.00 H+0 HETATM 165 H UNK 0 5.761 -1.649 6.372 0.00 0.00 H+0 HETATM 166 H UNK 0 2.748 -3.095 5.619 0.00 0.00 H+0 HETATM 167 H UNK 0 2.318 -4.803 6.829 0.00 0.00 H+0 HETATM 168 H UNK 0 0.206 -5.980 6.504 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.783 -4.604 6.006 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.255 -6.067 6.891 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.174 -4.490 7.713 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.621 -5.532 9.442 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.374 -7.830 9.441 0.00 0.00 H+0 HETATM 174 H UNK 0 1.895 -6.914 8.369 0.00 0.00 H+0 HETATM 175 H UNK 0 2.430 -6.622 10.608 0.00 0.00 H+0 HETATM 176 H UNK 0 1.662 -4.196 9.778 0.00 0.00 H+0 HETATM 177 H UNK 0 3.876 -4.162 8.985 0.00 0.00 H+0 HETATM 178 H UNK 0 0.337 -2.499 2.438 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.611 -4.125 3.697 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.737 1.222 0.023 0.00 0.00 H+0 HETATM 181 H UNK 0 0.458 0.504 0.879 0.00 0.00 H+0 HETATM 182 H UNK 0 0.855 -0.240 -0.642 0.00 0.00 H+0 HETATM 183 H UNK 0 0.258 2.719 -0.117 0.00 0.00 H+0 HETATM 184 H UNK 0 0.773 3.142 -2.463 0.00 0.00 H+0 HETATM 185 H UNK 0 1.112 1.463 -2.762 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.116 2.013 -3.587 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.572 2.717 -2.036 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.112 -0.445 -3.936 0.00 0.00 H+0 HETATM 189 H UNK 0 0.204 -0.586 -2.773 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.225 -1.586 -2.601 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.372 2.101 -3.453 0.00 0.00 H+0 HETATM 192 H UNK 0 -5.444 1.335 -4.348 0.00 0.00 H+0 HETATM 193 H UNK 0 -5.853 1.810 -2.704 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.600 -0.935 -5.120 0.00 0.00 H+0 HETATM 195 H UNK 0 -4.217 -1.388 -4.160 0.00 0.00 H+0 HETATM 196 H UNK 0 -5.700 -2.321 -4.020 0.00 0.00 H+0 CONECT 1 2 96 97 98 CONECT 2 4 1 3 99 CONECT 3 2 100 101 102 CONECT 4 5 2 103 104 CONECT 5 7 4 6 105 CONECT 6 5 106 CONECT 7 8 5 107 108 CONECT 8 11 7 9 10 CONECT 9 8 109 110 111 CONECT 10 8 112 CONECT 11 12 93 113 8 CONECT 12 13 11 114 115 CONECT 13 14 12 116 117 CONECT 14 15 93 13 118 CONECT 15 16 90 14 119 CONECT 16 17 15 120 121 CONECT 17 78 16 18 122 CONECT 18 17 19 CONECT 19 76 20 18 123 CONECT 20 21 19 CONECT 21 23 20 22 124 CONECT 22 21 125 126 127 CONECT 23 25 21 24 128 CONECT 24 23 129 CONECT 25 76 23 26 130 CONECT 26 25 27 CONECT 27 64 28 26 131 CONECT 28 29 27 CONECT 29 30 28 132 133 CONECT 30 62 29 31 134 CONECT 31 30 32 CONECT 32 33 41 31 135 CONECT 33 34 32 CONECT 34 37 33 35 136 CONECT 35 36 34 137 138 CONECT 36 35 139 CONECT 37 39 34 38 140 CONECT 38 37 141 CONECT 39 41 37 40 142 CONECT 40 39 143 CONECT 41 39 42 32 144 CONECT 42 41 43 CONECT 43 60 44 42 145 CONECT 44 45 43 CONECT 45 47 44 46 146 CONECT 46 45 147 148 149 CONECT 47 49 45 48 150 CONECT 48 47 151 CONECT 49 60 47 50 152 CONECT 50 49 51 CONECT 51 58 52 50 153 CONECT 52 51 53 CONECT 53 52 56 54 154 CONECT 54 53 55 155 156 CONECT 55 54 157 CONECT 56 58 53 57 158 CONECT 57 56 159 CONECT 58 56 51 59 160 CONECT 59 58 161 CONECT 60 43 49 61 162 CONECT 61 60 163 CONECT 62 64 30 63 164 CONECT 63 62 165 CONECT 64 27 62 65 166 CONECT 65 66 64 CONECT 66 65 67 74 167 CONECT 67 68 66 CONECT 68 70 67 69 168 CONECT 69 68 169 170 171 CONECT 70 72 68 71 172 CONECT 71 70 173 CONECT 72 74 70 73 174 CONECT 73 72 175 CONECT 74 72 75 66 176 CONECT 75 74 177 CONECT 76 19 25 77 178 CONECT 77 76 179 CONECT 78 79 88 17 180 CONECT 79 80 78 181 182 CONECT 80 86 79 81 183 CONECT 81 80 82 CONECT 82 81 85 83 84 CONECT 83 82 CONECT 84 82 CONECT 85 82 CONECT 86 80 87 184 185 CONECT 87 86 88 186 187 CONECT 88 87 78 90 89 CONECT 89 88 188 189 190 CONECT 90 88 15 91 CONECT 91 90 92 191 CONECT 92 93 91 192 193 CONECT 93 92 14 11 94 CONECT 94 93 194 195 196 CONECT 96 1 CONECT 97 1 CONECT 98 1 CONECT 99 2 CONECT 100 3 CONECT 101 3 CONECT 102 3 CONECT 103 4 CONECT 104 4 CONECT 105 5 CONECT 106 6 CONECT 107 7 CONECT 108 7 CONECT 109 9 CONECT 110 9 CONECT 111 9 CONECT 112 10 CONECT 113 11 CONECT 114 12 CONECT 115 12 CONECT 116 13 CONECT 117 13 CONECT 118 14 CONECT 119 15 CONECT 120 16 CONECT 121 16 CONECT 122 17 CONECT 123 19 CONECT 124 21 CONECT 125 22 CONECT 126 22 CONECT 127 22 CONECT 128 23 CONECT 129 24 CONECT 130 25 CONECT 131 27 CONECT 132 29 CONECT 133 29 CONECT 134 30 CONECT 135 32 CONECT 136 34 CONECT 137 35 CONECT 138 35 CONECT 139 36 CONECT 140 37 CONECT 141 38 CONECT 142 39 CONECT 143 40 CONECT 144 41 CONECT 145 43 CONECT 146 45 CONECT 147 46 CONECT 148 46 CONECT 149 46 CONECT 150 47 CONECT 151 48 CONECT 152 49 CONECT 153 51 CONECT 154 53 CONECT 155 54 CONECT 156 54 CONECT 157 55 CONECT 158 56 CONECT 159 57 CONECT 160 58 CONECT 161 59 CONECT 162 60 CONECT 163 61 CONECT 164 62 CONECT 165 63 CONECT 166 64 CONECT 167 66 CONECT 168 68 CONECT 169 69 CONECT 170 69 CONECT 171 69 CONECT 172 70 CONECT 173 71 CONECT 174 72 CONECT 175 73 CONECT 176 74 CONECT 177 75 CONECT 178 76 CONECT 179 77 CONECT 180 78 CONECT 181 79 CONECT 182 79 CONECT 183 80 CONECT 184 86 CONECT 185 86 CONECT 186 87 CONECT 187 87 CONECT 188 89 CONECT 189 89 CONECT 190 89 CONECT 191 91 CONECT 192 92 CONECT 193 92 CONECT 194 94 CONECT 195 94 CONECT 196 94 MASTER 0 0 0 0 0 0 0 0 196 0 408 0 END SMILES for NP0043689 (astrosterioside B)[Na+].[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[C@]4([H])C([H])([H])O[C@@]([H])(O[C@]5([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]6([H])C([H])([H])[C@]7([H])C(=C([H])C([H])([H])[C@@]8(C([H])([H])[H])[C@@]7([H])C([H])([H])C([H])([H])[C@]8([H])[C@](O[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@]67[H])O[C@]([H])(C([H])([H])[H])[C@@]5([H])O[H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@@]4([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]3([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0043689 (astrosterioside B)InChI=1S/C61H102O32S.Na/c1-22(2)15-26(64)18-61(8,77)36-10-9-29-28-17-32(31-16-27(93-94(78,79)80)11-13-59(31,6)30(28)12-14-60(29,36)7)85-55-47(75)50(39(67)24(4)83-55)90-57-51(91-53-46(74)43(71)37(65)23(3)82-53)42(70)35(21-81-57)88-58-52(44(72)40(68)33(19-62)87-58)92-56-48(76)49(38(66)25(5)84-56)89-54-45(73)41(69)34(20-63)86-54;/h12,22-29,31-58,62-77H,9-11,13-21H2,1-8H3,(H,78,79,80);/q;+1/p-1/t23-,24-,25-,26+,27+,28+,29+,31-,32+,33-,34+,35-,36+,37-,38-,39-,40+,41-,42+,43+,44+,45-,46-,47-,48-,49+,50+,51-,52-,53+,54+,55+,56+,57+,58+,59-,60+,61+;/m1./s1 3D Structure for NP0043689 (astrosterioside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C61H101NaO32S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1401.5000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1400.58944 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | sodium (2S,5S,7S,8S,10S,11S,14S,15S)-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-14-[(2S,4S)-2,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | sodium (2S,5S,7S,8S,10S,11S,14S,15S)-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-14-[(2S,4S)-2,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [Na+].[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[C@]4([H])C([H])([H])O[C@@]([H])(O[C@]5([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]6([H])C([H])([H])[C@]7([H])C(=C([H])C([H])([H])[C@@]8(C([H])([H])[H])[C@@]7([H])C([H])([H])C([H])([H])[C@]8([H])[C@](O[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@]67[H])O[C@]([H])(C([H])([H])[H])[C@@]5([H])O[H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@@]4([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]3([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C61H102O32S.Na/c1-22(2)15-26(64)18-61(8,77)36-10-9-29-28-17-32(31-16-27(93-94(78,79)80)11-13-59(31,6)30(28)12-14-60(29,36)7)85-55-47(75)50(39(67)24(4)83-55)90-57-51(91-53-46(74)43(71)37(65)23(3)82-53)42(70)35(21-81-57)88-58-52(44(72)40(68)33(19-62)87-58)92-56-48(76)49(38(66)25(5)84-56)89-54-45(73)41(69)34(20-63)86-54;/h12,22-29,31-58,62-77H,9-11,13-21H2,1-8H3,(H,78,79,80);/q;+1/p-1/t23-,24-,25-,26+,27+,28+,29+,31-,32+,33-,34+,35-,36+,37-,38-,39-,40+,41-,42+,43+,44+,45-,46-,47-,48-,49+,50+,51-,52-,53+,54+,55+,56+,57+,58+,59-,60+,61+;/m1./s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | TYTSANCOUOQNHJ-NFLXVXHISA-M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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