Showing NP-Card for astrosterioside A (NP0043688)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 01:01:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043688 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | astrosterioside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | astrosterioside A is found in Astropecten monacanthus. It was first documented in 2013 (Thao, N. P., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043688 (astrosterioside A)Mrv1652306212103013D 191199 0 0 0 0 999 V2000 -11.2181 -1.8385 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5754 -0.4859 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1677 0.6706 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5322 0.8050 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4521 0.0576 0.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7246 1.9268 1.5044 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.5388 3.1198 0.9842 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8789 3.7937 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9874 2.7499 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2023 -0.5401 -1.1236 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8328 0.6148 -2.0976 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2974 0.7190 -2.0885 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8362 -0.4567 -1.2325 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4355 -0.3718 -0.6013 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3716 -0.4545 -1.7056 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9490 -0.5536 -1.1610 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0686 -0.7910 -2.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 0.3775 -2.7783 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8792 0.5851 -4.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 1.6790 -4.7652 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8576 1.8310 -6.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 1.4349 -4.8617 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9432 2.5540 -5.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8654 1.2187 -3.4607 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2467 0.8400 -3.6173 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 1.2639 -2.5267 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7078 2.4769 -2.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5096 3.0101 -1.8733 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6567 2.0638 -1.5243 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3983 2.5016 -0.3784 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2235 3.6439 -0.5861 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2221 3.4165 -1.5789 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4410 2.8100 -1.1159 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2639 1.3401 -0.6912 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7654 0.5639 -1.7824 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1290 3.7051 -0.0618 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7584 2.9307 0.9696 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1624 4.7089 0.5844 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7347 5.1317 1.8396 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7956 4.0587 0.7862 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9165 5.0186 1.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4161 4.6269 2.6937 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5383 4.4378 3.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3045 3.6454 4.7250 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9499 2.2776 4.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8294 3.5612 5.1524 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4147 4.8713 5.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9001 3.0822 4.0236 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7770 1.6546 4.1481 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4447 1.1597 4.0599 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2779 0.0929 5.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3529 -0.8643 4.4252 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1807 -1.0362 5.3941 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0089 -1.5175 4.7504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9808 -0.3523 3.0265 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7904 0.4574 3.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 0.5506 2.6885 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8048 1.5357 1.7052 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4404 3.4280 2.6245 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3383 3.7326 1.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1008 0.6734 -1.1679 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2299 -0.2151 -1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0943 0.1452 -2.2112 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3492 -0.9913 -1.6989 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 -2.2264 -1.7157 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5306 -3.1248 -2.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 -4.1623 -2.1994 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3086 -3.5836 -1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2799 -5.0029 -1.0585 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8301 -6.2249 -1.5893 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4107 -4.2710 -0.3327 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5880 -4.7902 0.9964 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1454 -2.7766 -0.2758 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1889 -2.1317 0.4904 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 0.1137 -2.7322 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5541 0.0458 -1.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 -1.7411 -0.1833 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3804 -1.9303 0.2624 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1722 -3.1272 1.1882 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1825 -3.0396 1.6102 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8871 -4.2419 2.4424 S 0 0 1 0 0 6 0 0 0 0 0 0 0.6770 -3.8379 3.8299 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2022 -5.4533 2.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -4.1541 2.0118 O 0 5 0 0 0 1 0 0 0 0 0 0 -2.1491 -3.0893 2.3615 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5995 -2.8806 1.9134 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8095 -1.6164 1.0239 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5276 -0.3668 1.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2484 -1.4625 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3010 -2.1940 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7372 -1.9998 0.4755 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9605 -0.6322 -0.1908 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9757 0.4771 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 -0.8980 -5.9944 Na 0 3 0 0 0 15 0 0 0 0 0 0 -11.6600 -2.1867 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4775 -2.5773 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9892 -1.8382 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6511 1.6173 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2074 1.4915 2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7414 2.2750 1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5676 3.8588 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 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-6.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 0.5563 -5.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 2.4094 -5.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 2.1660 -2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 1.4610 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 3.2316 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 3.9707 -2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3307 1.9544 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5960 4.4615 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0882 2.7947 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5839 1.2298 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2269 0.9021 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8585 0.2793 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9362 4.2730 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8742 3.5644 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0578 5.6051 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9751 5.3106 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9132 3.1809 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8659 5.5051 3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8602 4.1501 5.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0163 2.3956 4.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5191 1.7410 3.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8505 1.6542 5.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7451 2.9069 6.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5682 4.7674 6.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 3.5590 4.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 1.9352 4.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 -1.8079 4.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9287 -0.0762 5.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4502 -1.7122 6.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 -2.4681 4.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 -1.1493 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 -0.1368 3.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 -0.0211 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 1.5497 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.5536 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8364 2.8954 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.7130 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9771 -0.8657 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6065 -0.1548 -3.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1036 -2.0504 -2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -4.8198 -3.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 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H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2062 -0.3397 2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 -2.9739 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3889 -2.1009 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9954 -2.8182 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1127 1.4752 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7883 0.3110 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0517 0.5050 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 40 38 1 0 0 0 0 38 36 1 0 0 0 0 36 33 1 0 0 0 0 33 32 1 0 0 0 0 32 31 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 42 59 1 0 0 0 0 59 48 1 0 0 0 0 48 46 1 0 0 0 0 46 44 1 0 0 0 0 44 43 1 0 0 0 0 43 42 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 59 60 1 0 0 0 0 65 64 1 0 0 0 0 85 79 1 0 0 0 0 73 71 1 0 0 0 0 71 69 1 0 0 0 0 69 67 1 0 0 0 0 85 86 1 0 0 0 0 79 78 1 0 0 0 0 78 77 1 0 0 0 0 87 86 1 0 0 0 0 87 77 1 0 0 0 0 67 66 1 0 0 0 0 66 65 1 0 0 0 0 69 70 1 0 0 0 0 71 72 1 0 0 0 0 87 89 1 0 0 0 0 77 16 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 89 14 1 0 0 0 0 73 74 1 0 0 0 0 55 57 1 0 0 0 0 26 63 1 0 0 0 0 89 90 2 0 0 0 0 14 13 1 0 0 0 0 92 91 1 0 0 0 0 91 90 1 0 0 0 0 92 13 1 0 0 0 0 63 61 1 0 0 0 0 61 29 1 0 0 0 0 29 28 1 0 0 0 0 28 27 1 0 0 0 0 27 26 1 0 0 0 0 13 12 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 10 92 1 0 0 0 0 79 80 1 0 0 0 0 29 30 1 0 0 0 0 87 88 1 1 0 0 0 61 62 1 0 0 0 0 14114 1 1 0 0 0 63 64 1 0 0 0 0 92 93 1 1 0 0 0 57 50 1 0 0 0 0 77175 1 6 0 0 0 16 17 1 0 0 0 0 50 51 1 0 0 0 0 13113 1 6 0 0 0 51 52 1 0 0 0 0 10108 1 6 0 0 0 52 55 1 0 0 0 0 10 2 1 0 0 0 0 55 56 1 0 0 0 0 2 3 2 0 0 0 0 57 58 1 0 0 0 0 2 1 1 0 0 0 0 50 49 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 65 73 1 0 0 0 0 4 5 2 0 0 0 0 31 40 1 0 0 0 0 6 7 1 0 0 0 0 18 75 1 0 0 0 0 7 8 1 0 0 0 0 75 24 1 0 0 0 0 7 9 1 0 0 0 0 24 22 1 0 0 0 0 80 81 1 0 0 0 0 22 20 1 0 0 0 0 81 84 1 6 0 0 0 20 19 1 0 0 0 0 19 18 1 0 0 0 0 81 82 2 0 0 0 0 81 83 2 0 0 0 0 22 23 1 0 0 0 0 34 35 1 0 0 0 0 24 25 1 0 0 0 0 52 53 1 0 0 0 0 75 76 1 0 0 0 0 53 54 1 0 0 0 0 67 68 1 0 0 0 0 33 34 1 0 0 0 0 31 30 1 0 0 0 0 26 25 1 0 0 0 0 20 21 1 0 0 0 0 18 17 1 0 0 0 0 44 45 1 0 0 0 0 42 41 1 0 0 0 0 55153 1 6 0 0 0 57155 1 6 0 0 0 50148 1 1 0 0 0 52149 1 6 0 0 0 56154 1 0 0 0 0 58156 1 0 0 0 0 72170 1 0 0 0 0 65162 1 6 0 0 0 69167 1 1 0 0 0 70168 1 0 0 0 0 71169 1 6 0 0 0 73171 1 1 0 0 0 74172 1 0 0 0 0 68164 1 0 0 0 0 68165 1 0 0 0 0 68166 1 0 0 0 0 67163 1 6 0 0 0 31130 1 6 0 0 0 36135 1 6 0 0 0 37136 1 0 0 0 0 38137 1 6 0 0 0 39138 1 0 0 0 0 40139 1 1 0 0 0 34132 1 0 0 0 0 34133 1 0 0 0 0 33131 1 6 0 0 0 26126 1 1 0 0 0 29129 1 6 0 0 0 61159 1 1 0 0 0 62160 1 0 0 0 0 63161 1 6 0 0 0 28127 1 0 0 0 0 28128 1 0 0 0 0 18118 1 1 0 0 0 22123 1 6 0 0 0 23124 1 0 0 0 0 24125 1 1 0 0 0 75173 1 6 0 0 0 76174 1 0 0 0 0 21120 1 0 0 0 0 21121 1 0 0 0 0 21122 1 0 0 0 0 20119 1 1 0 0 0 42140 1 1 0 0 0 46145 1 1 0 0 0 47146 1 0 0 0 0 48147 1 1 0 0 0 59157 1 6 0 0 0 60158 1 0 0 0 0 45142 1 0 0 0 0 45143 1 0 0 0 0 45144 1 0 0 0 0 44141 1 1 0 0 0 85179 1 0 0 0 0 85180 1 0 0 0 0 79178 1 6 0 0 0 78176 1 0 0 0 0 78177 1 0 0 0 0 86181 1 0 0 0 0 86182 1 0 0 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0 0 0 3.3492 -0.9913 -1.6989 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 -2.2264 -1.7157 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5306 -3.1248 -2.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 -4.1623 -2.1994 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3086 -3.5836 -1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2799 -5.0029 -1.0585 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8301 -6.2249 -1.5893 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4107 -4.2710 -0.3327 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5880 -4.7902 0.9964 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1454 -2.7766 -0.2758 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1889 -2.1317 0.4904 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 0.1137 -2.7322 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5541 0.0458 -1.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 -1.7411 -0.1833 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3804 -1.9303 0.2624 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1722 -3.1272 1.1882 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1825 -3.0396 1.6102 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8871 -4.2419 2.4424 S 0 0 1 0 0 6 0 0 0 0 0 0 0.6770 -3.8379 3.8299 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2022 -5.4533 2.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -4.1541 2.0118 O 0 5 0 0 0 1 0 0 0 0 0 0 -2.1491 -3.0893 2.3615 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5995 -2.8806 1.9134 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8095 -1.6164 1.0239 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5276 -0.3668 1.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2484 -1.4625 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3010 -2.1940 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7372 -1.9998 0.4755 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9605 -0.6322 -0.1908 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9757 0.4771 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 -0.8980 -5.9944 Na 0 3 0 0 0 15 0 0 0 0 0 0 -11.6600 -2.1867 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4775 -2.5773 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9892 -1.8382 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6511 1.6173 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2074 1.4915 2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7414 2.2750 1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5676 3.8588 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8684 3.1381 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4198 4.7059 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8461 4.0758 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4579 2.2449 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0587 2.0934 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5727 3.6500 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2122 -1.4417 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1992 0.3872 -3.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2565 1.5836 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9866 1.6764 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8893 0.6688 -3.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8454 -1.3416 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3316 0.6042 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4426 0.4206 -2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5639 -1.3201 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 0.3691 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 1.2637 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 2.6012 -4.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 2.6839 -6.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9401 1.9737 -6.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7099 0.9257 -6.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 0.5563 -5.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 2.4094 -5.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 2.1660 -2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 1.4610 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 3.2316 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 3.9707 -2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3307 1.9544 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5960 4.4615 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0882 2.7947 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5839 1.2298 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2269 0.9021 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8585 0.2793 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9362 4.2730 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8742 3.5644 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0578 5.6051 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9751 5.3106 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9132 3.1809 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8659 5.5051 3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8602 4.1501 5.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0163 2.3956 4.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5191 1.7410 3.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8505 1.6542 5.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7451 2.9069 6.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5682 4.7674 6.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 3.5590 4.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 1.9352 4.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 -1.8079 4.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9287 -0.0762 5.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4502 -1.7122 6.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 -2.4681 4.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 -1.1493 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 -0.1368 3.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 -0.0211 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 1.5497 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.5536 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8364 2.8954 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.7130 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9771 -0.8657 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6065 -0.1548 -3.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1036 -2.0504 -2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -4.8198 -3.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6034 -4.3746 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 -2.8861 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8896 -3.0285 -2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4956 -5.3278 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1898 -6.6990 -0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3697 -4.4539 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 -4.6474 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2201 -2.5538 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3315 -2.7459 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 -0.8566 -3.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 -0.5579 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0993 -2.6512 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -1.0173 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7452 -2.0812 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 -4.0438 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0838 -4.0265 2.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 -2.3087 3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2250 -2.8240 2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9173 -3.7764 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5076 -0.3478 2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6656 0.5742 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2062 -0.3397 2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 -2.9739 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3889 -2.1009 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9954 -2.8182 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1127 1.4752 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7883 0.3110 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0517 0.5050 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 40 38 1 0 0 0 0 38 36 1 0 0 0 0 36 33 1 0 0 0 0 33 32 1 0 0 0 0 32 31 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 42 59 1 0 0 0 0 59 48 1 0 0 0 0 48 46 1 0 0 0 0 46 44 1 0 0 0 0 44 43 1 0 0 0 0 43 42 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 59 60 1 0 0 0 0 65 64 1 0 0 0 0 85 79 1 0 0 0 0 73 71 1 0 0 0 0 71 69 1 0 0 0 0 69 67 1 0 0 0 0 85 86 1 0 0 0 0 79 78 1 0 0 0 0 78 77 1 0 0 0 0 87 86 1 0 0 0 0 87 77 1 0 0 0 0 67 66 1 0 0 0 0 66 65 1 0 0 0 0 69 70 1 0 0 0 0 71 72 1 0 0 0 0 87 89 1 0 0 0 0 77 16 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 89 14 1 0 0 0 0 73 74 1 0 0 0 0 55 57 1 0 0 0 0 26 63 1 0 0 0 0 89 90 2 0 0 0 0 14 13 1 0 0 0 0 92 91 1 0 0 0 0 91 90 1 0 0 0 0 92 13 1 0 0 0 0 63 61 1 0 0 0 0 61 29 1 0 0 0 0 29 28 1 0 0 0 0 28 27 1 0 0 0 0 27 26 1 0 0 0 0 13 12 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 10 92 1 0 0 0 0 79 80 1 0 0 0 0 29 30 1 0 0 0 0 87 88 1 1 0 0 0 61 62 1 0 0 0 0 14114 1 1 0 0 0 63 64 1 0 0 0 0 92 93 1 1 0 0 0 57 50 1 0 0 0 0 77175 1 6 0 0 0 16 17 1 0 0 0 0 50 51 1 0 0 0 0 13113 1 6 0 0 0 51 52 1 0 0 0 0 10108 1 6 0 0 0 52 55 1 0 0 0 0 10 2 1 0 0 0 0 55 56 1 0 0 0 0 2 3 2 0 0 0 0 57 58 1 0 0 0 0 2 1 1 0 0 0 0 50 49 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 65 73 1 0 0 0 0 4 5 2 0 0 0 0 31 40 1 0 0 0 0 6 7 1 0 0 0 0 18 75 1 0 0 0 0 7 8 1 0 0 0 0 75 24 1 0 0 0 0 7 9 1 0 0 0 0 24 22 1 0 0 0 0 80 81 1 0 0 0 0 22 20 1 0 0 0 0 81 84 1 6 0 0 0 20 19 1 0 0 0 0 19 18 1 0 0 0 0 81 82 2 0 0 0 0 81 83 2 0 0 0 0 22 23 1 0 0 0 0 34 35 1 0 0 0 0 24 25 1 0 0 0 0 52 53 1 0 0 0 0 75 76 1 0 0 0 0 53 54 1 0 0 0 0 67 68 1 0 0 0 0 33 34 1 0 0 0 0 31 30 1 0 0 0 0 26 25 1 0 0 0 0 20 21 1 0 0 0 0 18 17 1 0 0 0 0 44 45 1 0 0 0 0 42 41 1 0 0 0 0 55153 1 6 0 0 0 57155 1 6 0 0 0 50148 1 1 0 0 0 52149 1 6 0 0 0 56154 1 0 0 0 0 58156 1 0 0 0 0 72170 1 0 0 0 0 65162 1 6 0 0 0 69167 1 1 0 0 0 70168 1 0 0 0 0 71169 1 6 0 0 0 73171 1 1 0 0 0 74172 1 0 0 0 0 68164 1 0 0 0 0 68165 1 0 0 0 0 68166 1 0 0 0 0 67163 1 6 0 0 0 31130 1 6 0 0 0 36135 1 6 0 0 0 37136 1 0 0 0 0 38137 1 6 0 0 0 39138 1 0 0 0 0 40139 1 1 0 0 0 34132 1 0 0 0 0 34133 1 0 0 0 0 33131 1 6 0 0 0 26126 1 1 0 0 0 29129 1 6 0 0 0 61159 1 1 0 0 0 62160 1 0 0 0 0 63161 1 6 0 0 0 28127 1 0 0 0 0 28128 1 0 0 0 0 18118 1 1 0 0 0 22123 1 6 0 0 0 23124 1 0 0 0 0 24125 1 1 0 0 0 75173 1 6 0 0 0 76174 1 0 0 0 0 21120 1 0 0 0 0 21121 1 0 0 0 0 21122 1 0 0 0 0 20119 1 1 0 0 0 42140 1 1 0 0 0 46145 1 1 0 0 0 47146 1 0 0 0 0 48147 1 1 0 0 0 59157 1 6 0 0 0 60158 1 0 0 0 0 45142 1 0 0 0 0 45143 1 0 0 0 0 45144 1 0 0 0 0 44141 1 1 0 0 0 85179 1 0 0 0 0 85180 1 0 0 0 0 79178 1 6 0 0 0 78176 1 0 0 0 0 78177 1 0 0 0 0 86181 1 0 0 0 0 86182 1 0 0 0 0 16117 1 1 0 0 0 15115 1 0 0 0 0 15116 1 0 0 0 0 91187 1 0 0 0 0 91188 1 0 0 0 0 90186 1 0 0 0 0 12111 1 0 0 0 0 12112 1 0 0 0 0 11109 1 0 0 0 0 11110 1 0 0 0 0 88183 1 0 0 0 0 88184 1 0 0 0 0 88185 1 0 0 0 0 93189 1 0 0 0 0 93190 1 0 0 0 0 93191 1 0 0 0 0 3 98 1 0 0 0 0 1 95 1 0 0 0 0 1 96 1 0 0 0 0 1 97 1 0 0 0 0 6 99 1 0 0 0 0 6100 1 0 0 0 0 7101 1 1 0 0 0 8102 1 0 0 0 0 8103 1 0 0 0 0 8104 1 0 0 0 0 9105 1 0 0 0 0 9106 1 0 0 0 0 9107 1 0 0 0 0 35134 1 0 0 0 0 53150 1 0 0 0 0 53151 1 0 0 0 0 54152 1 0 0 0 0 M CHG 2 84 -1 94 1 M END > <DATABASE_ID> NP0043688 > <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@@]([H])(C(=C(/[H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])C([H])([H])[C@@]78[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/C61H98O31S.Na/c1-22(2)15-27(64)16-23(3)30-9-10-31-29-18-34(33-17-28(92-93(77,78)79)11-13-61(33,8)32(29)12-14-60(30,31)7)84-56-48(75)51(40(67)25(5)82-56)89-58-52(90-54-47(74)44(71)38(65)24(4)81-54)43(70)37(21-80-58)87-59-53(45(72)41(68)35(19-62)86-59)91-57-49(76)50(39(66)26(6)83-57)88-55-46(73)42(69)36(20-63)85-55;/h12,16,22,24-26,28-31,33-59,62-63,65-76H,9-11,13-15,17-21H2,1-8H3,(H,77,78,79);/q;+1/p-1/b23-16+;/t24-,25-,26-,28+,29+,30-,31+,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> NBBZKXHGFQVAQJ-NTRVIZAWSA-M > <FORMULA> C61H97NaO31S > <MOLECULAR_WEIGHT> 1381.47 > <EXACT_MASS> 1380.5632218 > <JCHEM_ACCEPTOR_COUNT> 30 > <JCHEM_ATOM_COUNT> 191 > <JCHEM_AVERAGE_POLARIZABILITY> 139.3043971827663 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 14 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> sodium (2S,5S,7S,8S,10S,11S,14R,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}-2,15-dimethyl-14-[(2E)-6-methyl-4-oxohept-2-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl sulfate > <ALOGPS_LOGP> 1.18 > <JCHEM_LOGP> -1.5895561486666694 > <ALOGPS_LOGS> -2.49 > <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> 477.4800000000001 > <JCHEM_REFRACTIVITY> 310.4709000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 20 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.50e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> sodium (2S,5S,7S,8S,10S,11S,14R,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}-2,15-dimethyl-14-[(2E)-6-methyl-4-oxohept-2-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl sulfate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043688 (astrosterioside A)RDKit 3D 191199 0 0 0 0 0 0 0 0999 V2000 -11.2181 -1.8385 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5754 -0.4859 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1677 0.6706 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5322 0.8050 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4521 0.0576 0.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7246 1.9268 1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5388 3.1198 0.9842 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8789 3.7937 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9874 2.7499 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2023 -0.5401 -1.1236 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8328 0.6148 -2.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2974 0.7190 -2.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8362 -0.4567 -1.2325 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4355 -0.3718 -0.6013 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3716 -0.4545 -1.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 -0.5536 -1.1610 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0686 -0.7910 -2.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 0.3775 -2.7783 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8792 0.5851 -4.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 1.6790 -4.7652 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8576 1.8310 -6.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 1.4349 -4.8617 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9432 2.5540 -5.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8654 1.2187 -3.4607 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2467 0.8400 -3.6173 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 1.2639 -2.5267 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7078 2.4769 -2.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5096 3.0101 -1.8733 C 0 0 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-3.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 -0.5579 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0993 -2.6512 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -1.0173 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7452 -2.0812 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 -4.0438 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0838 -4.0265 2.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 -2.3087 3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2250 -2.8240 2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9173 -3.7764 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5076 -0.3478 2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6656 0.5742 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2062 -0.3397 2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 -2.9739 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3889 -2.1009 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9954 -2.8182 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1127 1.4752 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7883 0.3110 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0517 0.5050 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 40 38 1 0 38 36 1 0 36 33 1 0 33 32 1 0 32 31 1 0 36 37 1 0 38 39 1 0 40 41 1 0 42 59 1 0 59 48 1 0 48 46 1 0 46 44 1 0 44 43 1 0 43 42 1 0 46 47 1 0 48 49 1 0 59 60 1 0 65 64 1 0 85 79 1 0 73 71 1 0 71 69 1 0 69 67 1 0 85 86 1 0 79 78 1 0 78 77 1 0 87 86 1 0 87 77 1 0 67 66 1 0 66 65 1 0 69 70 1 0 71 72 1 0 87 89 1 0 77 16 1 0 16 15 1 0 15 14 1 0 89 14 1 0 73 74 1 0 55 57 1 0 26 63 1 0 89 90 2 0 14 13 1 0 92 91 1 0 91 90 1 0 92 13 1 0 63 61 1 0 61 29 1 0 29 28 1 0 28 27 1 0 27 26 1 0 13 12 1 0 12 11 1 0 11 10 1 0 10 92 1 0 79 80 1 0 29 30 1 0 87 88 1 1 61 62 1 0 14114 1 1 63 64 1 0 92 93 1 1 57 50 1 0 77175 1 6 16 17 1 0 50 51 1 0 13113 1 6 51 52 1 0 10108 1 6 52 55 1 0 10 2 1 0 55 56 1 0 2 3 2 0 57 58 1 0 2 1 1 0 50 49 1 0 3 4 1 0 4 6 1 0 65 73 1 0 4 5 2 0 31 40 1 0 6 7 1 0 18 75 1 0 7 8 1 0 75 24 1 0 7 9 1 0 24 22 1 0 80 81 1 0 22 20 1 0 81 84 1 6 20 19 1 0 19 18 1 0 81 82 2 0 81 83 2 0 22 23 1 0 34 35 1 0 24 25 1 0 52 53 1 0 75 76 1 0 53 54 1 0 67 68 1 0 33 34 1 0 31 30 1 0 26 25 1 0 20 21 1 0 18 17 1 0 44 45 1 0 42 41 1 0 55153 1 6 57155 1 6 50148 1 1 52149 1 6 56154 1 0 58156 1 0 72170 1 0 65162 1 6 69167 1 1 70168 1 0 71169 1 6 73171 1 1 74172 1 0 68164 1 0 68165 1 0 68166 1 0 67163 1 6 31130 1 6 36135 1 6 37136 1 0 38137 1 6 39138 1 0 40139 1 1 34132 1 0 34133 1 0 33131 1 6 26126 1 1 29129 1 6 61159 1 1 62160 1 0 63161 1 6 28127 1 0 28128 1 0 18118 1 1 22123 1 6 23124 1 0 24125 1 1 75173 1 6 76174 1 0 21120 1 0 21121 1 0 21122 1 0 20119 1 1 42140 1 1 46145 1 1 47146 1 0 48147 1 1 59157 1 6 60158 1 0 45142 1 0 45143 1 0 45144 1 0 44141 1 1 85179 1 0 85180 1 0 79178 1 6 78176 1 0 78177 1 0 86181 1 0 86182 1 0 16117 1 1 15115 1 0 15116 1 0 91187 1 0 91188 1 0 90186 1 0 12111 1 0 12112 1 0 11109 1 0 11110 1 0 88183 1 0 88184 1 0 88185 1 0 93189 1 0 93190 1 0 93191 1 0 3 98 1 0 1 95 1 0 1 96 1 0 1 97 1 0 6 99 1 0 6100 1 0 7101 1 1 8102 1 0 8103 1 0 8104 1 0 9105 1 0 9106 1 0 9107 1 0 35134 1 0 53150 1 0 53151 1 0 54152 1 0 M CHG 2 84 -1 94 1 M END PDB for NP0043688 (astrosterioside A)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 -11.218 -1.839 -0.258 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.575 -0.486 -0.459 0.00 0.00 C+0 HETATM 3 C UNK 0 -11.168 0.671 -0.098 0.00 0.00 C+0 HETATM 4 C UNK 0 -12.532 0.805 0.499 0.00 0.00 C+0 HETATM 5 O UNK 0 -13.452 0.058 0.177 0.00 0.00 O+0 HETATM 6 C UNK 0 -12.725 1.927 1.504 0.00 0.00 C+0 HETATM 7 C UNK 0 -13.539 3.120 0.984 0.00 0.00 C+0 HETATM 8 C UNK 0 -12.879 3.794 -0.219 0.00 0.00 C+0 HETATM 9 C UNK 0 -14.987 2.750 0.666 0.00 0.00 C+0 HETATM 10 C UNK 0 -9.202 -0.540 -1.124 0.00 0.00 C+0 HETATM 11 C UNK 0 -8.833 0.615 -2.098 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.297 0.719 -2.088 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.836 -0.457 -1.232 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.436 -0.372 -0.601 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.372 -0.455 -1.706 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.949 -0.554 -1.161 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.069 -0.791 -2.264 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.421 0.378 -2.778 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.879 0.585 -4.115 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.227 1.679 -4.765 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.858 1.831 -6.146 0.00 0.00 C+0 HETATM 22 C UNK 0 0.286 1.435 -4.862 0.00 0.00 C+0 HETATM 23 O UNK 0 0.943 2.554 -5.468 0.00 0.00 O+0 HETATM 24 C UNK 0 0.865 1.219 -3.461 0.00 0.00 C+0 HETATM 25 O UNK 0 2.247 0.840 -3.617 0.00 0.00 O+0 HETATM 26 C UNK 0 3.073 1.264 -2.527 0.00 0.00 C+0 HETATM 27 O UNK 0 3.708 2.477 -2.923 0.00 0.00 O+0 HETATM 28 C UNK 0 4.510 3.010 -1.873 0.00 0.00 C+0 HETATM 29 C UNK 0 5.657 2.064 -1.524 0.00 0.00 C+0 HETATM 30 O UNK 0 6.398 2.502 -0.378 0.00 0.00 O+0 HETATM 31 C UNK 0 7.223 3.644 -0.586 0.00 0.00 C+0 HETATM 32 O UNK 0 8.222 3.417 -1.579 0.00 0.00 O+0 HETATM 33 C UNK 0 9.441 2.810 -1.116 0.00 0.00 C+0 HETATM 34 C UNK 0 9.264 1.340 -0.691 0.00 0.00 C+0 HETATM 35 O UNK 0 8.765 0.564 -1.782 0.00 0.00 O+0 HETATM 36 C UNK 0 10.129 3.705 -0.062 0.00 0.00 C+0 HETATM 37 O UNK 0 10.758 2.931 0.970 0.00 0.00 O+0 HETATM 38 C UNK 0 9.162 4.709 0.584 0.00 0.00 C+0 HETATM 39 O UNK 0 9.735 5.132 1.840 0.00 0.00 O+0 HETATM 40 C UNK 0 7.796 4.059 0.786 0.00 0.00 C+0 HETATM 41 O UNK 0 6.917 5.019 1.405 0.00 0.00 O+0 HETATM 42 C UNK 0 6.416 4.627 2.694 0.00 0.00 C+0 HETATM 43 O UNK 0 7.538 4.438 3.554 0.00 0.00 O+0 HETATM 44 C UNK 0 7.305 3.645 4.725 0.00 0.00 C+0 HETATM 45 C UNK 0 7.950 2.278 4.519 0.00 0.00 C+0 HETATM 46 C UNK 0 5.829 3.561 5.152 0.00 0.00 C+0 HETATM 47 O UNK 0 5.415 4.871 5.578 0.00 0.00 O+0 HETATM 48 C UNK 0 4.900 3.082 4.024 0.00 0.00 C+0 HETATM 49 O UNK 0 4.777 1.655 4.148 0.00 0.00 O+0 HETATM 50 C UNK 0 3.445 1.160 4.060 0.00 0.00 C+0 HETATM 51 O UNK 0 3.278 0.093 5.005 0.00 0.00 O+0 HETATM 52 C UNK 0 2.353 -0.864 4.425 0.00 0.00 C+0 HETATM 53 C UNK 0 1.181 -1.036 5.394 0.00 0.00 C+0 HETATM 54 O UNK 0 0.009 -1.518 4.750 0.00 0.00 O+0 HETATM 55 C UNK 0 1.981 -0.352 3.026 0.00 0.00 C+0 HETATM 56 O UNK 0 0.790 0.457 3.012 0.00 0.00 O+0 HETATM 57 C UNK 0 3.152 0.551 2.688 0.00 0.00 C+0 HETATM 58 O UNK 0 2.805 1.536 1.705 0.00 0.00 O+0 HETATM 59 C UNK 0 5.440 3.428 2.624 0.00 0.00 C+0 HETATM 60 O UNK 0 4.338 3.733 1.750 0.00 0.00 O+0 HETATM 61 C UNK 0 5.101 0.673 -1.168 0.00 0.00 C+0 HETATM 62 O UNK 0 6.230 -0.215 -1.030 0.00 0.00 O+0 HETATM 63 C UNK 0 4.094 0.145 -2.211 0.00 0.00 C+0 HETATM 64 O UNK 0 3.349 -0.991 -1.699 0.00 0.00 O+0 HETATM 65 C UNK 0 4.083 -2.226 -1.716 0.00 0.00 C+0 HETATM 66 O UNK 0 3.531 -3.125 -2.680 0.00 0.00 O+0 HETATM 67 C UNK 0 2.667 -4.162 -2.199 0.00 0.00 C+0 HETATM 68 C UNK 0 1.309 -3.584 -1.825 0.00 0.00 C+0 HETATM 69 C UNK 0 3.280 -5.003 -1.059 0.00 0.00 C+0 HETATM 70 O UNK 0 3.830 -6.225 -1.589 0.00 0.00 O+0 HETATM 71 C UNK 0 4.411 -4.271 -0.333 0.00 0.00 C+0 HETATM 72 O UNK 0 4.588 -4.790 0.996 0.00 0.00 O+0 HETATM 73 C UNK 0 4.145 -2.777 -0.276 0.00 0.00 C+0 HETATM 74 O UNK 0 5.189 -2.132 0.490 0.00 0.00 O+0 HETATM 75 C UNK 0 0.099 0.114 -2.732 0.00 0.00 C+0 HETATM 76 O UNK 0 0.554 0.046 -1.370 0.00 0.00 O+0 HETATM 77 C UNK 0 -2.836 -1.741 -0.183 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.380 -1.930 0.262 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.172 -3.127 1.188 0.00 0.00 C+0 HETATM 80 O UNK 0 0.183 -3.040 1.610 0.00 0.00 O+0 HETATM 81 S UNK 0 0.887 -4.242 2.442 0.00 0.00 S+0 HETATM 82 O UNK 0 0.677 -3.838 3.830 0.00 0.00 O+0 HETATM 83 O UNK 0 0.202 -5.453 2.022 0.00 0.00 O+0 HETATM 84 O UNK 0 2.282 -4.154 2.012 0.00 0.00 O-1 HETATM 85 C UNK 0 -2.149 -3.089 2.361 0.00 0.00 C+0 HETATM 86 C UNK 0 -3.599 -2.881 1.913 0.00 0.00 C+0 HETATM 87 C UNK 0 -3.809 -1.616 1.024 0.00 0.00 C+0 HETATM 88 C UNK 0 -3.528 -0.367 1.901 0.00 0.00 C+0 HETATM 89 C UNK 0 -5.248 -1.462 0.472 0.00 0.00 C+0 HETATM 90 C UNK 0 -6.301 -2.194 0.908 0.00 0.00 C+0 HETATM 91 C UNK 0 -7.737 -2.000 0.476 0.00 0.00 C+0 HETATM 92 C UNK 0 -7.960 -0.632 -0.191 0.00 0.00 C+0 HETATM 93 C UNK 0 -7.976 0.477 0.892 0.00 0.00 C+0 HETATM 94 Na UNK 0 2.648 -0.898 -5.994 0.00 0.00 Na+1 HETATM 95 H UNK 0 -11.660 -2.187 -1.197 0.00 0.00 H+0 HETATM 96 H UNK 0 -10.477 -2.577 0.062 0.00 0.00 H+0 HETATM 97 H UNK 0 -11.989 -1.838 0.516 0.00 0.00 H+0 HETATM 98 H UNK 0 -10.651 1.617 -0.205 0.00 0.00 H+0 HETATM 99 H UNK 0 -13.207 1.492 2.388 0.00 0.00 H+0 HETATM 100 H UNK 0 -11.741 2.275 1.845 0.00 0.00 H+0 HETATM 101 H UNK 0 -13.568 3.859 1.796 0.00 0.00 H+0 HETATM 102 H UNK 0 -12.868 3.138 -1.095 0.00 0.00 H+0 HETATM 103 H UNK 0 -13.420 4.706 -0.493 0.00 0.00 H+0 HETATM 104 H UNK 0 -11.846 4.076 0.011 0.00 0.00 H+0 HETATM 105 H UNK 0 -15.458 2.245 1.516 0.00 0.00 H+0 HETATM 106 H UNK 0 -15.059 2.093 -0.207 0.00 0.00 H+0 HETATM 107 H UNK 0 -15.573 3.650 0.448 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.212 -1.442 -1.758 0.00 0.00 H+0 HETATM 109 H UNK 0 -9.199 0.387 -3.106 0.00 0.00 H+0 HETATM 110 H UNK 0 -9.257 1.584 -1.819 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.987 1.676 -1.655 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.889 0.669 -3.103 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.845 -1.342 -1.892 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.332 0.604 -0.111 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.443 0.421 -2.364 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.564 -1.320 -2.355 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.671 0.369 -0.639 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.666 1.264 -2.180 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.429 2.601 -4.204 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.441 2.684 -6.689 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.940 1.974 -6.055 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.710 0.926 -6.745 0.00 0.00 H+0 HETATM 123 H UNK 0 0.495 0.556 -5.485 0.00 0.00 H+0 HETATM 124 H UNK 0 1.899 2.409 -5.310 0.00 0.00 H+0 HETATM 125 H UNK 0 0.819 2.166 -2.905 0.00 0.00 H+0 HETATM 126 H UNK 0 2.469 1.461 -1.633 0.00 0.00 H+0 HETATM 127 H UNK 0 3.888 3.232 -0.998 0.00 0.00 H+0 HETATM 128 H UNK 0 4.898 3.971 -2.224 0.00 0.00 H+0 HETATM 129 H UNK 0 6.331 1.954 -2.383 0.00 0.00 H+0 HETATM 130 H UNK 0 6.596 4.462 -0.955 0.00 0.00 H+0 HETATM 131 H UNK 0 10.088 2.795 -2.002 0.00 0.00 H+0 HETATM 132 H UNK 0 8.584 1.230 0.158 0.00 0.00 H+0 HETATM 133 H UNK 0 10.227 0.902 -0.411 0.00 0.00 H+0 HETATM 134 H UNK 0 7.859 0.279 -1.530 0.00 0.00 H+0 HETATM 135 H UNK 0 10.936 4.273 -0.540 0.00 0.00 H+0 HETATM 136 H UNK 0 10.874 3.564 1.711 0.00 0.00 H+0 HETATM 137 H UNK 0 9.058 5.605 -0.039 0.00 0.00 H+0 HETATM 138 H UNK 0 8.975 5.311 2.437 0.00 0.00 H+0 HETATM 139 H UNK 0 7.913 3.181 1.433 0.00 0.00 H+0 HETATM 140 H UNK 0 5.866 5.505 3.051 0.00 0.00 H+0 HETATM 141 H UNK 0 7.860 4.150 5.525 0.00 0.00 H+0 HETATM 142 H UNK 0 9.016 2.396 4.296 0.00 0.00 H+0 HETATM 143 H UNK 0 7.519 1.741 3.669 0.00 0.00 H+0 HETATM 144 H UNK 0 7.851 1.654 5.413 0.00 0.00 H+0 HETATM 145 H UNK 0 5.745 2.907 6.029 0.00 0.00 H+0 HETATM 146 H UNK 0 4.568 4.767 6.049 0.00 0.00 H+0 HETATM 147 H UNK 0 3.921 3.559 4.159 0.00 0.00 H+0 HETATM 148 H UNK 0 2.714 1.935 4.321 0.00 0.00 H+0 HETATM 149 H UNK 0 2.902 -1.808 4.327 0.00 0.00 H+0 HETATM 150 H UNK 0 0.929 -0.076 5.859 0.00 0.00 H+0 HETATM 151 H UNK 0 1.450 -1.712 6.213 0.00 0.00 H+0 HETATM 152 H UNK 0 0.194 -2.468 4.520 0.00 0.00 H+0 HETATM 153 H UNK 0 1.844 -1.149 2.293 0.00 0.00 H+0 HETATM 154 H UNK 0 0.087 -0.137 3.366 0.00 0.00 H+0 HETATM 155 H UNK 0 4.014 -0.021 2.327 0.00 0.00 H+0 HETATM 156 H UNK 0 1.819 1.550 1.730 0.00 0.00 H+0 HETATM 157 H UNK 0 5.938 2.554 2.195 0.00 0.00 H+0 HETATM 158 H UNK 0 3.836 2.895 1.627 0.00 0.00 H+0 HETATM 159 H UNK 0 4.626 0.713 -0.180 0.00 0.00 H+0 HETATM 160 H UNK 0 5.977 -0.866 -0.333 0.00 0.00 H+0 HETATM 161 H UNK 0 4.606 -0.155 -3.135 0.00 0.00 H+0 HETATM 162 H UNK 0 5.104 -2.050 -2.068 0.00 0.00 H+0 HETATM 163 H UNK 0 2.499 -4.820 -3.061 0.00 0.00 H+0 HETATM 164 H UNK 0 0.603 -4.375 -1.551 0.00 0.00 H+0 HETATM 165 H UNK 0 1.383 -2.886 -0.988 0.00 0.00 H+0 HETATM 166 H UNK 0 0.890 -3.029 -2.669 0.00 0.00 H+0 HETATM 167 H UNK 0 2.496 -5.328 -0.367 0.00 0.00 H+0 HETATM 168 H UNK 0 4.190 -6.699 -0.815 0.00 0.00 H+0 HETATM 169 H UNK 0 5.370 -4.454 -0.834 0.00 0.00 H+0 HETATM 170 H UNK 0 3.726 -4.647 1.474 0.00 0.00 H+0 HETATM 171 H UNK 0 3.220 -2.554 0.263 0.00 0.00 H+0 HETATM 172 H UNK 0 5.332 -2.746 1.245 0.00 0.00 H+0 HETATM 173 H UNK 0 0.315 -0.857 -3.195 0.00 0.00 H+0 HETATM 174 H UNK 0 1.327 -0.558 -1.376 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.099 -2.651 -0.746 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.999 -1.017 0.738 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.745 -2.081 -0.615 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.321 -4.044 0.604 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.084 -4.027 2.927 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.855 -2.309 3.070 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.225 -2.824 2.813 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.917 -3.776 1.363 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.508 -0.348 2.294 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.666 0.574 1.360 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.206 -0.340 2.762 0.00 0.00 H+0 HETATM 186 H UNK 0 -6.167 -2.974 1.652 0.00 0.00 H+0 HETATM 187 H UNK 0 -8.389 -2.101 1.352 0.00 0.00 H+0 HETATM 188 H UNK 0 -7.995 -2.818 -0.208 0.00 0.00 H+0 HETATM 189 H UNK 0 -8.113 1.475 0.465 0.00 0.00 H+0 HETATM 190 H UNK 0 -8.788 0.311 1.608 0.00 0.00 H+0 HETATM 191 H UNK 0 -7.052 0.505 1.478 0.00 0.00 H+0 CONECT 1 2 95 96 97 CONECT 2 10 3 1 CONECT 3 2 4 98 CONECT 4 3 6 5 CONECT 5 4 CONECT 6 4 7 99 100 CONECT 7 6 8 9 101 CONECT 8 7 102 103 104 CONECT 9 7 105 106 107 CONECT 10 11 92 108 2 CONECT 11 12 10 109 110 CONECT 12 13 11 111 112 CONECT 13 14 92 12 113 CONECT 14 15 89 13 114 CONECT 15 16 14 115 116 CONECT 16 77 15 17 117 CONECT 17 16 18 CONECT 18 75 19 17 118 CONECT 19 20 18 CONECT 20 22 19 21 119 CONECT 21 20 120 121 122 CONECT 22 24 20 23 123 CONECT 23 22 124 CONECT 24 75 22 25 125 CONECT 25 24 26 CONECT 26 63 27 25 126 CONECT 27 28 26 CONECT 28 29 27 127 128 CONECT 29 61 28 30 129 CONECT 30 29 31 CONECT 31 32 40 30 130 CONECT 32 33 31 CONECT 33 36 32 34 131 CONECT 34 35 33 132 133 CONECT 35 34 134 CONECT 36 38 33 37 135 CONECT 37 36 136 CONECT 38 40 36 39 137 CONECT 39 38 138 CONECT 40 38 41 31 139 CONECT 41 40 42 CONECT 42 59 43 41 140 CONECT 43 44 42 CONECT 44 46 43 45 141 CONECT 45 44 142 143 144 CONECT 46 48 44 47 145 CONECT 47 46 146 CONECT 48 59 46 49 147 CONECT 49 48 50 CONECT 50 57 51 49 148 CONECT 51 50 52 CONECT 52 51 55 53 149 CONECT 53 52 54 150 151 CONECT 54 53 152 CONECT 55 57 52 56 153 CONECT 56 55 154 CONECT 57 55 50 58 155 CONECT 58 57 156 CONECT 59 42 48 60 157 CONECT 60 59 158 CONECT 61 63 29 62 159 CONECT 62 61 160 CONECT 63 26 61 64 161 CONECT 64 65 63 CONECT 65 64 66 73 162 CONECT 66 67 65 CONECT 67 69 66 68 163 CONECT 68 67 164 165 166 CONECT 69 71 67 70 167 CONECT 70 69 168 CONECT 71 73 69 72 169 CONECT 72 71 170 CONECT 73 71 74 65 171 CONECT 74 73 172 CONECT 75 18 24 76 173 CONECT 76 75 174 CONECT 77 78 87 16 175 CONECT 78 79 77 176 177 CONECT 79 85 78 80 178 CONECT 80 79 81 CONECT 81 80 84 82 83 CONECT 82 81 CONECT 83 81 CONECT 84 81 CONECT 85 79 86 179 180 CONECT 86 85 87 181 182 CONECT 87 86 77 89 88 CONECT 88 87 183 184 185 CONECT 89 87 14 90 CONECT 90 89 91 186 CONECT 91 92 90 187 188 CONECT 92 91 13 10 93 CONECT 93 92 189 190 191 CONECT 95 1 CONECT 96 1 CONECT 97 1 CONECT 98 3 CONECT 99 6 CONECT 100 6 CONECT 101 7 CONECT 102 8 CONECT 103 8 CONECT 104 8 CONECT 105 9 CONECT 106 9 CONECT 107 9 CONECT 108 10 CONECT 109 11 CONECT 110 11 CONECT 111 12 CONECT 112 12 CONECT 113 13 CONECT 114 14 CONECT 115 15 CONECT 116 15 CONECT 117 16 CONECT 118 18 CONECT 119 20 CONECT 120 21 CONECT 121 21 CONECT 122 21 CONECT 123 22 CONECT 124 23 CONECT 125 24 CONECT 126 26 CONECT 127 28 CONECT 128 28 CONECT 129 29 CONECT 130 31 CONECT 131 33 CONECT 132 34 CONECT 133 34 CONECT 134 35 CONECT 135 36 CONECT 136 37 CONECT 137 38 CONECT 138 39 CONECT 139 40 CONECT 140 42 CONECT 141 44 CONECT 142 45 CONECT 143 45 CONECT 144 45 CONECT 145 46 CONECT 146 47 CONECT 147 48 CONECT 148 50 CONECT 149 52 CONECT 150 53 CONECT 151 53 CONECT 152 54 CONECT 153 55 CONECT 154 56 CONECT 155 57 CONECT 156 58 CONECT 157 59 CONECT 158 60 CONECT 159 61 CONECT 160 62 CONECT 161 63 CONECT 162 65 CONECT 163 67 CONECT 164 68 CONECT 165 68 CONECT 166 68 CONECT 167 69 CONECT 168 70 CONECT 169 71 CONECT 170 72 CONECT 171 73 CONECT 172 74 CONECT 173 75 CONECT 174 76 CONECT 175 77 CONECT 176 78 CONECT 177 78 CONECT 178 79 CONECT 179 85 CONECT 180 85 CONECT 181 86 CONECT 182 86 CONECT 183 88 CONECT 184 88 CONECT 185 88 CONECT 186 90 CONECT 187 91 CONECT 188 91 CONECT 189 93 CONECT 190 93 CONECT 191 93 MASTER 0 0 0 0 0 0 0 0 191 0 398 0 END SMILES for NP0043688 (astrosterioside A)[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@@]([H])(C(=C(/[H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])C([H])([H])[C@@]78[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 NP0043688 (astrosterioside A)InChI=1S/C61H98O31S.Na/c1-22(2)15-27(64)16-23(3)30-9-10-31-29-18-34(33-17-28(92-93(77,78)79)11-13-61(33,8)32(29)12-14-60(30,31)7)84-56-48(75)51(40(67)25(5)82-56)89-58-52(90-54-47(74)44(71)38(65)24(4)81-54)43(70)37(21-80-58)87-59-53(45(72)41(68)35(19-62)86-59)91-57-49(76)50(39(66)26(6)83-57)88-55-46(73)42(69)36(20-63)85-55;/h12,16,22,24-26,28-31,33-59,62-63,65-76H,9-11,13-15,17-21H2,1-8H3,(H,77,78,79);/q;+1/p-1/b23-16+;/t24-,25-,26-,28+,29+,30-,31+,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 NP0043688 (astrosterioside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C61H97NaO31S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1381.4700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1380.56322 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | sodium (2S,5S,7S,8S,10S,11S,14R,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}-2,15-dimethyl-14-[(2E)-6-methyl-4-oxohept-2-en-2-yl]tetracyclo[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,14R,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}-2,15-dimethyl-14-[(2E)-6-methyl-4-oxohept-2-en-2-yl]tetracyclo[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@@]([H])(C(=C(/[H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])C([H])([H])[C@@]78[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/C61H98O31S.Na/c1-22(2)15-27(64)16-23(3)30-9-10-31-29-18-34(33-17-28(92-93(77,78)79)11-13-61(33,8)32(29)12-14-60(30,31)7)84-56-48(75)51(40(67)25(5)82-56)89-58-52(90-54-47(74)44(71)38(65)24(4)81-54)43(70)37(21-80-58)87-59-53(45(72)41(68)35(19-62)86-59)91-57-49(76)50(39(66)26(6)83-57)88-55-46(73)42(69)36(20-63)85-55;/h12,16,22,24-26,28-31,33-59,62-63,65-76H,9-11,13-15,17-21H2,1-8H3,(H,77,78,79);/q;+1/p-1/b23-16+;/t24-,25-,26-,28+,29+,30-,31+,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 | NBBZKXHGFQVAQJ-NTRVIZAWSA-M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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General References |
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