Showing NP-Card for antonioside A (NP0039242)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 21:43:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:12:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0039242 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | antonioside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | antonioside A is found in Antonia ovata. It was first documented in 2021 (PMID: 34125202). Based on a literature review a significant number of articles have been published on Antonioside A (PMID: 34122252) (PMID: 34100190) (PMID: 34098671) (PMID: 34098168) (PMID: 34092268) (PMID: 34077866). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0039242 (antonioside A)Mrv1652306202123433D 175183 0 0 0 0 999 V2000 11.2777 -6.6129 4.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8937 -6.9916 4.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9026 -6.1790 4.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9938 -4.6920 3.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6014 -6.8352 3.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4424 -8.0428 3.6728 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 -5.8925 3.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3227 -6.3514 3.2449 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5273 -6.5741 4.5369 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0592 -6.9619 4.2990 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3195 -6.9647 5.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 -8.3799 3.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -5.9230 3.3707 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1609 -5.6773 2.0497 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4178 -4.6671 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 -5.1306 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 -4.3073 -0.6421 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8621 -2.7793 -0.5210 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1658 -1.9264 -1.6744 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6790 -2.2978 -3.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -2.2183 -1.6433 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2073 -1.2465 -2.4668 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9668 0.2099 -2.0655 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7444 1.0848 -2.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1273 1.1467 -2.5357 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9445 0.9102 -3.6861 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6179 1.7583 -4.7993 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4995 1.1450 -5.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1692 -0.0324 -5.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8935 2.0155 -6.4865 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3256 3.2049 -4.3660 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8814 4.1358 -5.3147 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9630 3.4902 -3.0015 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6364 4.8568 -2.6589 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6177 5.4710 -1.8169 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6218 6.0353 -2.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6757 6.6554 -1.9077 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7374 7.1066 -2.9151 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2292 5.9792 -3.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1112 7.8319 -1.1040 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0888 8.4676 -0.2739 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9865 7.3350 -0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4264 8.4786 0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9174 6.5598 -0.9715 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9785 5.9112 -0.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0026 6.7987 0.4625 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6929 6.2871 0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 5.0087 0.7836 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9239 4.8971 2.2298 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9911 4.1708 3.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 6.2869 2.8043 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5888 6.1610 4.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 6.9694 1.9811 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3261 8.3524 2.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4213 2.5344 -1.9246 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4297 2.4346 -0.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8886 2.4077 0.4264 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2111 1.1665 0.6353 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6820 1.0373 1.9670 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8826 -0.2687 2.0259 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7315 -1.3857 1.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8314 1.0579 2.9874 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3651 0.9524 4.3347 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5785 2.3849 2.8497 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7128 2.4141 3.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0580 2.5969 1.4156 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6248 3.9191 1.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4629 0.6242 -2.1481 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0020 0.7910 -3.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 2.0335 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 -0.4097 -1.3186 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8867 -0.0855 -1.2036 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5289 -0.8845 -0.0656 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3583 -2.4265 -0.1662 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3123 -2.9142 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 -3.1617 1.2547 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8753 -2.5956 2.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 -2.8997 1.6192 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8810 -3.8745 2.6214 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3852 -3.5991 3.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6763 -5.3596 2.2191 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3728 -5.6195 0.8406 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7347 -5.2071 0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4788 -7.0116 5.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4469 -5.5353 5.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0051 -7.0488 4.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6986 -8.0635 4.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6801 -4.4016 2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0066 -4.3052 4.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3507 -4.1831 4.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4095 -7.3242 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5898 -5.6793 5.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0254 -7.3528 5.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 -7.2280 5.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 -7.6884 6.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 -5.9798 6.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 -9.1205 4.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9046 -8.6617 3.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 -8.4747 2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 -6.2450 3.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 -4.9905 3.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1217 -6.6384 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -6.1992 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 -4.5488 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8991 -4.6657 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 -2.4955 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 -3.3399 -3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -1.6828 -3.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -2.1853 -3.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -2.1801 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 -3.2363 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2642 -1.5036 -2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0365 -1.3782 -3.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 0.3398 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3913 0.3624 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5011 1.7463 -5.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2524 1.4583 -6.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 3.4116 -4.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8115 5.0120 -4.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0553 3.4100 -3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0728 4.7304 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1282 5.9035 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3172 7.8051 -3.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5875 7.5831 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4408 5.5038 -3.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7019 8.5997 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7137 8.9493 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3971 6.6999 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2145 8.9792 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3674 7.2330 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 7.7743 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 4.8349 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 4.2353 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8549 4.3208 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 4.4217 3.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2478 6.8766 2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 7.0674 4.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 6.5509 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0224 8.7447 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5067 2.9611 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1851 3.2407 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 1.8592 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4135 -0.4075 3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 -0.2759 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1325 -1.2321 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5398 0.2379 2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1603 0.0103 4.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9418 3.2205 3.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3655 2.1289 4.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8673 1.8953 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2713 3.9569 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 0.9720 -3.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2311 -0.0730 -4.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 1.6493 -4.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 1.9988 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0327 2.7489 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 2.4549 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 -0.2983 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 -0.2591 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 0.9723 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 -0.6230 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 -0.5044 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -4.0012 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 -2.5895 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 -2.5023 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 -1.5212 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8061 -2.7863 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 -3.0346 3.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -2.9236 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -1.8785 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -3.6480 2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7127 -2.7193 4.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 -6.6873 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8742 -5.0954 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1211 -5.5121 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 19 20 1 6 0 0 0 15 76 1 0 0 0 0 76 77 1 1 0 0 0 19 18 1 0 0 0 0 74 75 1 6 0 0 0 15 14 1 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 81 1 0 0 0 0 71 19 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 18 17 1 0 0 0 0 14 81 1 0 0 0 0 74 76 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 81 82 1 6 0 0 0 71 68 1 0 0 0 0 14 13 1 0 0 0 0 81 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 1 0 0 0 23 68 1 0 0 0 0 10 12 1 0 0 0 0 73 74 1 0 0 0 0 37 36 1 0 0 0 0 79 80 1 0 0 0 0 82 83 1 0 0 0 0 36 35 1 0 0 0 0 8 7 1 0 0 0 0 7 5 1 0 0 0 0 40 41 1 0 0 0 0 5 6 2 0 0 0 0 42 43 1 0 0 0 0 5 3 1 0 0 0 0 44 45 1 0 0 0 0 3 4 1 0 0 0 0 25 55 1 0 0 0 0 3 2 2 0 0 0 0 55 33 1 0 0 0 0 2 1 1 0 0 0 0 33 31 1 0 0 0 0 28 30 1 0 0 0 0 31 27 1 0 0 0 0 27 26 1 0 0 0 0 26 25 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 55 56 1 0 0 0 0 46 53 1 0 0 0 0 53 51 1 0 0 0 0 51 49 1 0 0 0 0 49 48 1 0 0 0 0 48 47 1 0 0 0 0 47 46 1 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 53 54 1 0 0 0 0 28 29 2 0 0 0 0 38 39 1 0 0 0 0 35 44 1 0 0 0 0 44 42 1 0 0 0 0 42 40 1 0 0 0 0 40 37 1 0 0 0 0 23 24 1 0 0 0 0 68 69 1 6 0 0 0 18 74 1 0 0 0 0 57 66 1 0 0 0 0 66 64 1 0 0 0 0 64 62 1 0 0 0 0 62 59 1 0 0 0 0 59 58 1 0 0 0 0 58 57 1 0 0 0 0 62 63 1 0 0 0 0 64 65 1 0 0 0 0 66 67 1 0 0 0 0 68 70 1 0 0 0 0 60 61 1 0 0 0 0 37 38 1 0 0 0 0 35 34 1 0 0 0 0 27 28 1 0 0 0 0 25 24 1 0 0 0 0 46 45 1 0 0 0 0 59 60 1 0 0 0 0 57 56 1 0 0 0 0 35121 1 1 0 0 0 40126 1 6 0 0 0 41127 1 0 0 0 0 42128 1 1 0 0 0 43129 1 0 0 0 0 44130 1 6 0 0 0 38123 1 0 0 0 0 38124 1 0 0 0 0 37122 1 1 0 0 0 39125 1 0 0 0 0 25115 1 1 0 0 0 31118 1 1 0 0 0 32119 1 0 0 0 0 33120 1 6 0 0 0 55140 1 1 0 0 0 27116 1 6 0 0 0 83175 1 0 0 0 0 72159 1 0 0 0 0 72160 1 0 0 0 0 73161 1 0 0 0 0 73162 1 0 0 0 0 18106 1 1 0 0 0 16103 1 0 0 0 0 17104 1 0 0 0 0 17105 1 0 0 0 0 77166 1 0 0 0 0 77167 1 0 0 0 0 77168 1 0 0 0 0 75163 1 0 0 0 0 75164 1 0 0 0 0 75165 1 0 0 0 0 71158 1 1 0 0 0 21110 1 0 0 0 0 21111 1 0 0 0 0 22112 1 0 0 0 0 22113 1 0 0 0 0 23114 1 1 0 0 0 69152 1 0 0 0 0 69153 1 0 0 0 0 69154 1 0 0 0 0 70155 1 0 0 0 0 70156 1 0 0 0 0 70157 1 0 0 0 0 20107 1 0 0 0 0 20108 1 0 0 0 0 20109 1 0 0 0 0 78169 1 0 0 0 0 78170 1 0 0 0 0 79171 1 1 0 0 0 82173 1 0 0 0 0 82174 1 0 0 0 0 14102 1 6 0 0 0 8 91 1 6 0 0 0 9 92 1 0 0 0 0 9 93 1 0 0 0 0 13100 1 0 0 0 0 13101 1 0 0 0 0 11 94 1 0 0 0 0 11 95 1 0 0 0 0 11 96 1 0 0 0 0 12 97 1 0 0 0 0 12 98 1 0 0 0 0 12 99 1 0 0 0 0 80172 1 0 0 0 0 4 88 1 0 0 0 0 4 89 1 0 0 0 0 4 90 1 0 0 0 0 2 87 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 30117 1 0 0 0 0 46131 1 6 0 0 0 49134 1 6 0 0 0 50135 1 0 0 0 0 51136 1 1 0 0 0 52137 1 0 0 0 0 53138 1 1 0 0 0 54139 1 0 0 0 0 48132 1 0 0 0 0 48133 1 0 0 0 0 57141 1 6 0 0 0 62146 1 6 0 0 0 63147 1 0 0 0 0 64148 1 1 0 0 0 65149 1 0 0 0 0 66150 1 6 0 0 0 67151 1 0 0 0 0 60143 1 0 0 0 0 60144 1 0 0 0 0 59142 1 1 0 0 0 61145 1 0 0 0 0 M END 3D MOL for NP0039242 (antonioside A)RDKit 3D 175183 0 0 0 0 0 0 0 0999 V2000 11.2777 -6.6129 4.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8937 -6.9916 4.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9026 -6.1790 4.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9938 -4.6920 3.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6014 -6.8352 3.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4424 -8.0428 3.6728 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 -5.8925 3.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3227 -6.3514 3.2449 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5273 -6.5741 4.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0592 -6.9619 4.2990 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3195 -6.9647 5.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 -8.3799 3.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -5.9230 3.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1609 -5.6773 2.0497 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4178 -4.6671 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 -5.1306 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 -4.3073 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 -2.7793 -0.5210 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1658 -1.9264 -1.6744 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6790 -2.2978 -3.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -2.2183 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2073 -1.2465 -2.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 0.2099 -2.0655 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7444 1.0848 -2.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1273 1.1467 -2.5357 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9445 0.9102 -3.6861 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6179 1.7583 -4.7993 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4995 1.1450 -5.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1692 -0.0324 -5.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8935 2.0155 -6.4865 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3256 3.2049 -4.3660 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8814 4.1358 -5.3147 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9630 3.4902 -3.0015 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6364 4.8568 -2.6589 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6177 5.4710 -1.8169 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6218 6.0353 -2.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6757 6.6554 -1.9077 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7374 7.1066 -2.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2292 5.9792 -3.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1112 7.8319 -1.1040 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0888 8.4676 -0.2739 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9865 7.3350 -0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4264 8.4786 0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9174 6.5598 -0.9715 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9785 5.9112 -0.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0026 6.7987 0.4625 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6929 6.2871 0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 5.0087 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 4.8971 2.2298 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9911 4.1708 3.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 6.2869 2.8043 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5888 6.1610 4.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 6.9694 1.9811 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3261 8.3524 2.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4213 2.5344 -1.9246 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4297 2.4346 -0.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8886 2.4077 0.4264 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2111 1.1665 0.6353 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6820 1.0373 1.9670 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8826 -0.2687 2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7315 -1.3857 1.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8314 1.0579 2.9874 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3651 0.9524 4.3347 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5785 2.3849 2.8497 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7128 2.4141 3.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0580 2.5969 1.4156 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6248 3.9191 1.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4629 0.6242 -2.1481 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0020 0.7910 -3.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 2.0335 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 -0.4097 -1.3186 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8867 -0.0855 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 -0.8845 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -2.4265 -0.1662 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3123 -2.9142 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 -3.1617 1.2547 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8753 -2.5956 2.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 -2.8997 1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 -3.8745 2.6214 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3852 -3.5991 3.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6763 -5.3596 2.2191 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3728 -5.6195 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7347 -5.2071 0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4788 -7.0116 5.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4469 -5.5353 5.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0051 -7.0488 4.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6986 -8.0635 4.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6801 -4.4016 2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0066 -4.3052 4.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3507 -4.1831 4.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4095 -7.3242 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5898 -5.6793 5.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0254 -7.3528 5.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 -7.2280 5.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 -7.6884 6.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 -5.9798 6.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 -9.1205 4.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9046 -8.6617 3.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 -8.4747 2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 -6.2450 3.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 -4.9905 3.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1217 -6.6384 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -6.1992 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 -4.5488 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8991 -4.6657 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 -2.4955 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 -3.3399 -3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -1.6828 -3.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -2.1853 -3.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -2.1801 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 -3.2363 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2642 -1.5036 -2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0365 -1.3782 -3.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 0.3398 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3913 0.3624 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5011 1.7463 -5.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2524 1.4583 -6.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 3.4116 -4.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8115 5.0120 -4.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0553 3.4100 -3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0728 4.7304 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1282 5.9035 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3172 7.8051 -3.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5875 7.5831 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4408 5.5038 -3.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7019 8.5997 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7137 8.9493 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3971 6.6999 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2145 8.9792 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3674 7.2330 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 7.7743 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 4.8349 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 4.2353 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8549 4.3208 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 4.4217 3.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2478 6.8766 2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 7.0674 4.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 6.5509 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0224 8.7447 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5067 2.9611 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1851 3.2407 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 1.8592 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4135 -0.4075 3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 -0.2759 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1325 -1.2321 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5398 0.2379 2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1603 0.0103 4.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9418 3.2205 3.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3655 2.1289 4.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8673 1.8953 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2713 3.9569 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 0.9720 -3.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2311 -0.0730 -4.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 1.6493 -4.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 1.9988 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0327 2.7489 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 2.4549 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 -0.2983 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 -0.2591 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 0.9723 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 -0.6230 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 -0.5044 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -4.0012 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 -2.5895 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 -2.5023 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 -1.5212 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8061 -2.7863 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 -3.0346 3.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -2.9236 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -1.8785 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -3.6480 2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7127 -2.7193 4.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 -6.6873 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8742 -5.0954 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1211 -5.5121 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 19 20 1 6 15 76 1 0 76 77 1 1 19 18 1 0 74 75 1 6 15 14 1 0 76 78 1 0 78 79 1 0 79 81 1 0 71 19 1 0 71 72 1 0 72 73 1 0 18 17 1 0 14 81 1 0 74 76 1 0 15 16 2 0 16 17 1 0 81 82 1 6 71 68 1 0 14 13 1 0 81 8 1 0 8 9 1 0 9 10 1 0 10 13 1 0 19 21 1 0 21 22 1 0 22 23 1 0 10 11 1 1 23 68 1 0 10 12 1 0 73 74 1 0 37 36 1 0 79 80 1 0 82 83 1 0 36 35 1 0 8 7 1 0 7 5 1 0 40 41 1 0 5 6 2 0 42 43 1 0 5 3 1 0 44 45 1 0 3 4 1 0 25 55 1 0 3 2 2 0 55 33 1 0 2 1 1 0 33 31 1 0 28 30 1 0 31 27 1 0 27 26 1 0 26 25 1 0 31 32 1 0 33 34 1 0 55 56 1 0 46 53 1 0 53 51 1 0 51 49 1 0 49 48 1 0 48 47 1 0 47 46 1 0 49 50 1 0 51 52 1 0 53 54 1 0 28 29 2 0 38 39 1 0 35 44 1 0 44 42 1 0 42 40 1 0 40 37 1 0 23 24 1 0 68 69 1 6 18 74 1 0 57 66 1 0 66 64 1 0 64 62 1 0 62 59 1 0 59 58 1 0 58 57 1 0 62 63 1 0 64 65 1 0 66 67 1 0 68 70 1 0 60 61 1 0 37 38 1 0 35 34 1 0 27 28 1 0 25 24 1 0 46 45 1 0 59 60 1 0 57 56 1 0 35121 1 1 40126 1 6 41127 1 0 42128 1 1 43129 1 0 44130 1 6 38123 1 0 38124 1 0 37122 1 1 39125 1 0 25115 1 1 31118 1 1 32119 1 0 33120 1 6 55140 1 1 27116 1 6 83175 1 0 72159 1 0 72160 1 0 73161 1 0 73162 1 0 18106 1 1 16103 1 0 17104 1 0 17105 1 0 77166 1 0 77167 1 0 77168 1 0 75163 1 0 75164 1 0 75165 1 0 71158 1 1 21110 1 0 21111 1 0 22112 1 0 22113 1 0 23114 1 1 69152 1 0 69153 1 0 69154 1 0 70155 1 0 70156 1 0 70157 1 0 20107 1 0 20108 1 0 20109 1 0 78169 1 0 78170 1 0 79171 1 1 82173 1 0 82174 1 0 14102 1 6 8 91 1 6 9 92 1 0 9 93 1 0 13100 1 0 13101 1 0 11 94 1 0 11 95 1 0 11 96 1 0 12 97 1 0 12 98 1 0 12 99 1 0 80172 1 0 4 88 1 0 4 89 1 0 4 90 1 0 2 87 1 0 1 84 1 0 1 85 1 0 1 86 1 0 30117 1 0 46131 1 6 49134 1 6 50135 1 0 51136 1 1 52137 1 0 53138 1 1 54139 1 0 48132 1 0 48133 1 0 57141 1 6 62146 1 6 63147 1 0 64148 1 1 65149 1 0 66150 1 6 67151 1 0 60143 1 0 60144 1 0 59142 1 1 61145 1 0 M END 3D SDF for NP0039242 (antonioside A)Mrv1652306202123433D 175183 0 0 0 0 999 V2000 11.2777 -6.6129 4.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8937 -6.9916 4.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9026 -6.1790 4.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9938 -4.6920 3.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6014 -6.8352 3.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4424 -8.0428 3.6728 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 -5.8925 3.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3227 -6.3514 3.2449 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5273 -6.5741 4.5369 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0592 -6.9619 4.2990 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3195 -6.9647 5.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 -8.3799 3.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -5.9230 3.3707 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1609 -5.6773 2.0497 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4178 -4.6671 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 -5.1306 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 -4.3073 -0.6421 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8621 -2.7793 -0.5210 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1658 -1.9264 -1.6744 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6790 -2.2978 -3.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -2.2183 -1.6433 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2073 -1.2465 -2.4668 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9668 0.2099 -2.0655 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7444 1.0848 -2.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1273 1.1467 -2.5357 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9445 0.9102 -3.6861 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6179 1.7583 -4.7993 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4995 1.1450 -5.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1692 -0.0324 -5.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8935 2.0155 -6.4865 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3256 3.2049 -4.3660 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8814 4.1358 -5.3147 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9630 3.4902 -3.0015 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6364 4.8568 -2.6589 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6177 5.4710 -1.8169 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6218 6.0353 -2.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6757 6.6554 -1.9077 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7374 7.1066 -2.9151 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2292 5.9792 -3.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1112 7.8319 -1.1040 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0888 8.4676 -0.2739 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9865 7.3350 -0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4264 8.4786 0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9174 6.5598 -0.9715 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9785 5.9112 -0.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0026 6.7987 0.4625 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6929 6.2871 0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 5.0087 0.7836 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9239 4.8971 2.2298 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9911 4.1708 3.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 6.2869 2.8043 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5888 6.1610 4.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 6.9694 1.9811 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3261 8.3524 2.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4213 2.5344 -1.9246 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4297 2.4346 -0.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8886 2.4077 0.4264 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2111 1.1665 0.6353 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6820 1.0373 1.9670 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8826 -0.2687 2.0259 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7315 -1.3857 1.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8314 1.0579 2.9874 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3651 0.9524 4.3347 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5785 2.3849 2.8497 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7128 2.4141 3.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0580 2.5969 1.4156 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6248 3.9191 1.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4629 0.6242 -2.1481 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0020 0.7910 -3.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 2.0335 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 -0.4097 -1.3186 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8867 -0.0855 -1.2036 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5289 -0.8845 -0.0656 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3583 -2.4265 -0.1662 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3123 -2.9142 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 -3.1617 1.2547 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8753 -2.5956 2.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 -2.8997 1.6192 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8810 -3.8745 2.6214 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3852 -3.5991 3.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6763 -5.3596 2.2191 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3728 -5.6195 0.8406 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7347 -5.2071 0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4788 -7.0116 5.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4469 -5.5353 5.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0051 -7.0488 4.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6986 -8.0635 4.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6801 -4.4016 2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0066 -4.3052 4.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3507 -4.1831 4.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4095 -7.3242 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5898 -5.6793 5.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0254 -7.3528 5.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 -7.2280 5.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 -7.6884 6.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 -5.9798 6.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 -9.1205 4.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9046 -8.6617 3.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 -8.4747 2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 -6.2450 3.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 -4.9905 3.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1217 -6.6384 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -6.1992 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 -4.5488 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8991 -4.6657 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 -2.4955 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 -3.3399 -3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -1.6828 -3.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -2.1853 -3.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -2.1801 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 -3.2363 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2642 -1.5036 -2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0365 -1.3782 -3.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 0.3398 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3913 0.3624 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5011 1.7463 -5.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2524 1.4583 -6.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 3.4116 -4.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8115 5.0120 -4.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0553 3.4100 -3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0728 4.7304 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1282 5.9035 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3172 7.8051 -3.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5875 7.5831 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4408 5.5038 -3.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7019 8.5997 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7137 8.9493 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3971 6.6999 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2145 8.9792 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3674 7.2330 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 7.7743 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 4.8349 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 4.2353 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8549 4.3208 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 4.4217 3.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2478 6.8766 2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 7.0674 4.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 6.5509 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0224 8.7447 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5067 2.9611 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1851 3.2407 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 1.8592 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4135 -0.4075 3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 -0.2759 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1325 -1.2321 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5398 0.2379 2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1603 0.0103 4.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9418 3.2205 3.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3655 2.1289 4.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8673 1.8953 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2713 3.9569 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 0.9720 -3.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2311 -0.0730 -4.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 1.6493 -4.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 1.9988 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0327 2.7489 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 2.4549 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 -0.2983 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 -0.2591 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 0.9723 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 -0.6230 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 -0.5044 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -4.0012 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 -2.5895 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 -2.5023 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 -1.5212 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8061 -2.7863 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 -3.0346 3.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -2.9236 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -1.8785 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -3.6480 2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7127 -2.7193 4.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 -6.6873 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8742 -5.0954 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1211 -5.5121 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 19 20 1 6 0 0 0 15 76 1 0 0 0 0 76 77 1 1 0 0 0 19 18 1 0 0 0 0 74 75 1 6 0 0 0 15 14 1 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 81 1 0 0 0 0 71 19 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 18 17 1 0 0 0 0 14 81 1 0 0 0 0 74 76 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 81 82 1 6 0 0 0 71 68 1 0 0 0 0 14 13 1 0 0 0 0 81 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 1 0 0 0 23 68 1 0 0 0 0 10 12 1 0 0 0 0 73 74 1 0 0 0 0 37 36 1 0 0 0 0 79 80 1 0 0 0 0 82 83 1 0 0 0 0 36 35 1 0 0 0 0 8 7 1 0 0 0 0 7 5 1 0 0 0 0 40 41 1 0 0 0 0 5 6 2 0 0 0 0 42 43 1 0 0 0 0 5 3 1 0 0 0 0 44 45 1 0 0 0 0 3 4 1 0 0 0 0 25 55 1 0 0 0 0 3 2 2 0 0 0 0 55 33 1 0 0 0 0 2 1 1 0 0 0 0 33 31 1 0 0 0 0 28 30 1 0 0 0 0 31 27 1 0 0 0 0 27 26 1 0 0 0 0 26 25 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 55 56 1 0 0 0 0 46 53 1 0 0 0 0 53 51 1 0 0 0 0 51 49 1 0 0 0 0 49 48 1 0 0 0 0 48 47 1 0 0 0 0 47 46 1 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 53 54 1 0 0 0 0 28 29 2 0 0 0 0 38 39 1 0 0 0 0 35 44 1 0 0 0 0 44 42 1 0 0 0 0 42 40 1 0 0 0 0 40 37 1 0 0 0 0 23 24 1 0 0 0 0 68 69 1 6 0 0 0 18 74 1 0 0 0 0 57 66 1 0 0 0 0 66 64 1 0 0 0 0 64 62 1 0 0 0 0 62 59 1 0 0 0 0 59 58 1 0 0 0 0 58 57 1 0 0 0 0 62 63 1 0 0 0 0 64 65 1 0 0 0 0 66 67 1 0 0 0 0 68 70 1 0 0 0 0 60 61 1 0 0 0 0 37 38 1 0 0 0 0 35 34 1 0 0 0 0 27 28 1 0 0 0 0 25 24 1 0 0 0 0 46 45 1 0 0 0 0 59 60 1 0 0 0 0 57 56 1 0 0 0 0 35121 1 1 0 0 0 40126 1 6 0 0 0 41127 1 0 0 0 0 42128 1 1 0 0 0 43129 1 0 0 0 0 44130 1 6 0 0 0 38123 1 0 0 0 0 38124 1 0 0 0 0 37122 1 1 0 0 0 39125 1 0 0 0 0 25115 1 1 0 0 0 31118 1 1 0 0 0 32119 1 0 0 0 0 33120 1 6 0 0 0 55140 1 1 0 0 0 27116 1 6 0 0 0 83175 1 0 0 0 0 72159 1 0 0 0 0 72160 1 0 0 0 0 73161 1 0 0 0 0 73162 1 0 0 0 0 18106 1 1 0 0 0 16103 1 0 0 0 0 17104 1 0 0 0 0 17105 1 0 0 0 0 77166 1 0 0 0 0 77167 1 0 0 0 0 77168 1 0 0 0 0 75163 1 0 0 0 0 75164 1 0 0 0 0 75165 1 0 0 0 0 71158 1 1 0 0 0 21110 1 0 0 0 0 21111 1 0 0 0 0 22112 1 0 0 0 0 22113 1 0 0 0 0 23114 1 1 0 0 0 69152 1 0 0 0 0 69153 1 0 0 0 0 69154 1 0 0 0 0 70155 1 0 0 0 0 70156 1 0 0 0 0 70157 1 0 0 0 0 20107 1 0 0 0 0 20108 1 0 0 0 0 20109 1 0 0 0 0 78169 1 0 0 0 0 78170 1 0 0 0 0 79171 1 1 0 0 0 82173 1 0 0 0 0 82174 1 0 0 0 0 14102 1 6 0 0 0 8 91 1 6 0 0 0 9 92 1 0 0 0 0 9 93 1 0 0 0 0 13100 1 0 0 0 0 13101 1 0 0 0 0 11 94 1 0 0 0 0 11 95 1 0 0 0 0 11 96 1 0 0 0 0 12 97 1 0 0 0 0 12 98 1 0 0 0 0 12 99 1 0 0 0 0 80172 1 0 0 0 0 4 88 1 0 0 0 0 4 89 1 0 0 0 0 4 90 1 0 0 0 0 2 87 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 30117 1 0 0 0 0 46131 1 6 0 0 0 49134 1 6 0 0 0 50135 1 0 0 0 0 51136 1 1 0 0 0 52137 1 0 0 0 0 53138 1 1 0 0 0 54139 1 0 0 0 0 48132 1 0 0 0 0 48133 1 0 0 0 0 57141 1 6 0 0 0 62146 1 6 0 0 0 63147 1 0 0 0 0 64148 1 1 0 0 0 65149 1 0 0 0 0 66150 1 6 0 0 0 67151 1 0 0 0 0 60143 1 0 0 0 0 60144 1 0 0 0 0 59142 1 1 0 0 0 61145 1 0 0 0 0 M END > <DATABASE_ID> NP0039242 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C58H92O25/c1-10-24(2)48(74)78-34-19-53(3,4)17-26-25-11-12-31-55(7)15-14-33(54(5,6)30(55)13-16-56(31,8)57(25,9)18-32(63)58(26,34)23-61)79-52-46(83-50-41(70)38(67)36(65)28(20-59)76-50)43(42(71)44(81-52)47(72)73)80-51-45(39(68)37(66)29(21-60)77-51)82-49-40(69)35(64)27(62)22-75-49/h10-11,26-46,49-52,59-71H,12-23H2,1-9H3,(H,72,73)/b24-10+/t26-,27+,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40+,41+,42-,43-,44-,45+,46+,49-,50-,51-,52+,55-,56+,57+,58-/m0/s1 > <INCHI_KEY> RQJCEHCAHRTWPN-GVEIGDPMSA-N > <FORMULA> C58H92O25 > <MOLECULAR_WEIGHT> 1189.349 > <EXACT_MASS> 1188.592768462 > <JCHEM_ACCEPTOR_COUNT> 24 > <JCHEM_ATOM_COUNT> 175 > <JCHEM_AVERAGE_POLARIZABILITY> 125.04773632425716 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 14 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > <ALOGPS_LOGP> 1.08 > <JCHEM_LOGP> -0.259048324333333 > <ALOGPS_LOGS> -3.14 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.910782853172512 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.281554840087659 > <JCHEM_PKA_STRONGEST_BASIC> -3.67268797928607 > <JCHEM_POLAR_SURFACE_AREA> 400.4300000000001 > <JCHEM_REFRACTIVITY> 284.1009 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.68e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0039242 (antonioside A)RDKit 3D 175183 0 0 0 0 0 0 0 0999 V2000 11.2777 -6.6129 4.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8937 -6.9916 4.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9026 -6.1790 4.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9938 -4.6920 3.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6014 -6.8352 3.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4424 -8.0428 3.6728 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 -5.8925 3.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3227 -6.3514 3.2449 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5273 -6.5741 4.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0592 -6.9619 4.2990 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3195 -6.9647 5.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 -8.3799 3.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -5.9230 3.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1609 -5.6773 2.0497 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4178 -4.6671 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 -5.1306 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 -4.3073 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 -2.7793 -0.5210 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1658 -1.9264 -1.6744 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6790 -2.2978 -3.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -2.2183 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2073 -1.2465 -2.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 0.2099 -2.0655 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7444 1.0848 -2.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1273 1.1467 -2.5357 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9445 0.9102 -3.6861 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6179 1.7583 -4.7993 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4995 1.1450 -5.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1692 -0.0324 -5.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8935 2.0155 -6.4865 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3256 3.2049 -4.3660 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8814 4.1358 -5.3147 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9630 3.4902 -3.0015 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6364 4.8568 -2.6589 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6177 5.4710 -1.8169 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6218 6.0353 -2.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6757 6.6554 -1.9077 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7374 7.1066 -2.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2292 5.9792 -3.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1112 7.8319 -1.1040 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0888 8.4676 -0.2739 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9865 7.3350 -0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4264 8.4786 0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9174 6.5598 -0.9715 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9785 5.9112 -0.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0026 6.7987 0.4625 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6929 6.2871 0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 5.0087 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 4.8971 2.2298 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9911 4.1708 3.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 6.2869 2.8043 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5888 6.1610 4.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 6.9694 1.9811 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3261 8.3524 2.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4213 2.5344 -1.9246 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4297 2.4346 -0.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8886 2.4077 0.4264 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2111 1.1665 0.6353 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6820 1.0373 1.9670 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8826 -0.2687 2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7315 -1.3857 1.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8314 1.0579 2.9874 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3651 0.9524 4.3347 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5785 2.3849 2.8497 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7128 2.4141 3.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0580 2.5969 1.4156 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6248 3.9191 1.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4629 0.6242 -2.1481 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0020 0.7910 -3.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 2.0335 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 -0.4097 -1.3186 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8867 -0.0855 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 -0.8845 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -2.4265 -0.1662 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3123 -2.9142 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 -3.1617 1.2547 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8753 -2.5956 2.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 -2.8997 1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 -3.8745 2.6214 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3852 -3.5991 3.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6763 -5.3596 2.2191 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3728 -5.6195 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7347 -5.2071 0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4788 -7.0116 5.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4469 -5.5353 5.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0051 -7.0488 4.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6986 -8.0635 4.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6801 -4.4016 2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0066 -4.3052 4.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3507 -4.1831 4.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4095 -7.3242 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5898 -5.6793 5.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0254 -7.3528 5.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 -7.2280 5.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 -7.6884 6.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 -5.9798 6.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 -9.1205 4.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9046 -8.6617 3.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 -8.4747 2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 -6.2450 3.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 -4.9905 3.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1217 -6.6384 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -6.1992 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 -4.5488 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8991 -4.6657 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 -2.4955 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 -3.3399 -3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -1.6828 -3.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -2.1853 -3.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -2.1801 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 -3.2363 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2642 -1.5036 -2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0365 -1.3782 -3.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 0.3398 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3913 0.3624 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5011 1.7463 -5.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2524 1.4583 -6.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 3.4116 -4.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8115 5.0120 -4.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0553 3.4100 -3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0728 4.7304 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1282 5.9035 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3172 7.8051 -3.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5875 7.5831 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4408 5.5038 -3.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7019 8.5997 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7137 8.9493 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3971 6.6999 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2145 8.9792 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3674 7.2330 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 7.7743 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 4.8349 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 4.2353 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8549 4.3208 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 4.4217 3.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2478 6.8766 2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 7.0674 4.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 6.5509 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0224 8.7447 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5067 2.9611 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1851 3.2407 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 1.8592 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4135 -0.4075 3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 -0.2759 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1325 -1.2321 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5398 0.2379 2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1603 0.0103 4.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9418 3.2205 3.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3655 2.1289 4.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8673 1.8953 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2713 3.9569 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 0.9720 -3.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2311 -0.0730 -4.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 1.6493 -4.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 1.9988 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0327 2.7489 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 2.4549 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 -0.2983 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 -0.2591 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 0.9723 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 -0.6230 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 -0.5044 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -4.0012 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 -2.5895 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 -2.5023 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 -1.5212 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8061 -2.7863 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 -3.0346 3.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -2.9236 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -1.8785 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -3.6480 2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7127 -2.7193 4.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 -6.6873 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8742 -5.0954 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1211 -5.5121 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 19 20 1 6 15 76 1 0 76 77 1 1 19 18 1 0 74 75 1 6 15 14 1 0 76 78 1 0 78 79 1 0 79 81 1 0 71 19 1 0 71 72 1 0 72 73 1 0 18 17 1 0 14 81 1 0 74 76 1 0 15 16 2 0 16 17 1 0 81 82 1 6 71 68 1 0 14 13 1 0 81 8 1 0 8 9 1 0 9 10 1 0 10 13 1 0 19 21 1 0 21 22 1 0 22 23 1 0 10 11 1 1 23 68 1 0 10 12 1 0 73 74 1 0 37 36 1 0 79 80 1 0 82 83 1 0 36 35 1 0 8 7 1 0 7 5 1 0 40 41 1 0 5 6 2 0 42 43 1 0 5 3 1 0 44 45 1 0 3 4 1 0 25 55 1 0 3 2 2 0 55 33 1 0 2 1 1 0 33 31 1 0 28 30 1 0 31 27 1 0 27 26 1 0 26 25 1 0 31 32 1 0 33 34 1 0 55 56 1 0 46 53 1 0 53 51 1 0 51 49 1 0 49 48 1 0 48 47 1 0 47 46 1 0 49 50 1 0 51 52 1 0 53 54 1 0 28 29 2 0 38 39 1 0 35 44 1 0 44 42 1 0 42 40 1 0 40 37 1 0 23 24 1 0 68 69 1 6 18 74 1 0 57 66 1 0 66 64 1 0 64 62 1 0 62 59 1 0 59 58 1 0 58 57 1 0 62 63 1 0 64 65 1 0 66 67 1 0 68 70 1 0 60 61 1 0 37 38 1 0 35 34 1 0 27 28 1 0 25 24 1 0 46 45 1 0 59 60 1 0 57 56 1 0 35121 1 1 40126 1 6 41127 1 0 42128 1 1 43129 1 0 44130 1 6 38123 1 0 38124 1 0 37122 1 1 39125 1 0 25115 1 1 31118 1 1 32119 1 0 33120 1 6 55140 1 1 27116 1 6 83175 1 0 72159 1 0 72160 1 0 73161 1 0 73162 1 0 18106 1 1 16103 1 0 17104 1 0 17105 1 0 77166 1 0 77167 1 0 77168 1 0 75163 1 0 75164 1 0 75165 1 0 71158 1 1 21110 1 0 21111 1 0 22112 1 0 22113 1 0 23114 1 1 69152 1 0 69153 1 0 69154 1 0 70155 1 0 70156 1 0 70157 1 0 20107 1 0 20108 1 0 20109 1 0 78169 1 0 78170 1 0 79171 1 1 82173 1 0 82174 1 0 14102 1 6 8 91 1 6 9 92 1 0 9 93 1 0 13100 1 0 13101 1 0 11 94 1 0 11 95 1 0 11 96 1 0 12 97 1 0 12 98 1 0 12 99 1 0 80172 1 0 4 88 1 0 4 89 1 0 4 90 1 0 2 87 1 0 1 84 1 0 1 85 1 0 1 86 1 0 30117 1 0 46131 1 6 49134 1 6 50135 1 0 51136 1 1 52137 1 0 53138 1 1 54139 1 0 48132 1 0 48133 1 0 57141 1 6 62146 1 6 63147 1 0 64148 1 1 65149 1 0 66150 1 6 67151 1 0 60143 1 0 60144 1 0 59142 1 1 61145 1 0 M END PDB for NP0039242 (antonioside A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 11.278 -6.613 4.965 0.00 0.00 C+0 HETATM 2 C UNK 0 9.894 -6.992 4.547 0.00 0.00 C+0 HETATM 3 C UNK 0 8.903 -6.179 4.126 0.00 0.00 C+0 HETATM 4 C UNK 0 8.994 -4.692 3.955 0.00 0.00 C+0 HETATM 5 C UNK 0 7.601 -6.835 3.778 0.00 0.00 C+0 HETATM 6 O UNK 0 7.442 -8.043 3.673 0.00 0.00 O+0 HETATM 7 O UNK 0 6.642 -5.893 3.614 0.00 0.00 O+0 HETATM 8 C UNK 0 5.323 -6.351 3.245 0.00 0.00 C+0 HETATM 9 C UNK 0 4.527 -6.574 4.537 0.00 0.00 C+0 HETATM 10 C UNK 0 3.059 -6.962 4.299 0.00 0.00 C+0 HETATM 11 C UNK 0 2.320 -6.965 5.652 0.00 0.00 C+0 HETATM 12 C UNK 0 2.953 -8.380 3.705 0.00 0.00 C+0 HETATM 13 C UNK 0 2.399 -5.923 3.371 0.00 0.00 C+0 HETATM 14 C UNK 0 3.161 -5.677 2.050 0.00 0.00 C+0 HETATM 15 C UNK 0 2.418 -4.667 1.162 0.00 0.00 C+0 HETATM 16 C UNK 0 1.482 -5.131 0.308 0.00 0.00 C+0 HETATM 17 C UNK 0 0.663 -4.307 -0.642 0.00 0.00 C+0 HETATM 18 C UNK 0 0.862 -2.779 -0.521 0.00 0.00 C+0 HETATM 19 C UNK 0 0.166 -1.926 -1.674 0.00 0.00 C+0 HETATM 20 C UNK 0 0.679 -2.298 -3.089 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.365 -2.218 -1.643 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.207 -1.246 -2.467 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.967 0.210 -2.066 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.744 1.085 -2.889 0.00 0.00 O+0 HETATM 25 C UNK 0 -4.127 1.147 -2.536 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.944 0.910 -3.686 0.00 0.00 O+0 HETATM 27 C UNK 0 -4.618 1.758 -4.799 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.499 1.145 -5.654 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.169 -0.032 -5.690 0.00 0.00 O+0 HETATM 30 O UNK 0 -2.894 2.015 -6.487 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.326 3.205 -4.366 0.00 0.00 C+0 HETATM 32 O UNK 0 -4.881 4.136 -5.315 0.00 0.00 O+0 HETATM 33 C UNK 0 -4.963 3.490 -3.002 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.636 4.857 -2.659 0.00 0.00 O+0 HETATM 35 C UNK 0 -5.618 5.471 -1.817 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.622 6.035 -2.662 0.00 0.00 O+0 HETATM 37 C UNK 0 -7.676 6.655 -1.908 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.737 7.107 -2.915 0.00 0.00 C+0 HETATM 39 O UNK 0 -9.229 5.979 -3.637 0.00 0.00 O+0 HETATM 40 C UNK 0 -7.111 7.832 -1.104 0.00 0.00 C+0 HETATM 41 O UNK 0 -8.089 8.468 -0.274 0.00 0.00 O+0 HETATM 42 C UNK 0 -5.987 7.335 -0.183 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.426 8.479 0.500 0.00 0.00 O+0 HETATM 44 C UNK 0 -4.917 6.560 -0.972 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.978 5.911 -0.088 0.00 0.00 O+0 HETATM 46 C UNK 0 -3.003 6.799 0.463 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.693 6.287 0.197 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.437 5.009 0.784 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.924 4.897 2.230 0.00 0.00 C+0 HETATM 50 O UNK 0 -0.991 4.171 3.032 0.00 0.00 O+0 HETATM 51 C UNK 0 -2.172 6.287 2.804 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.589 6.161 4.175 0.00 0.00 O+0 HETATM 53 C UNK 0 -3.264 6.969 1.981 0.00 0.00 C+0 HETATM 54 O UNK 0 -3.326 8.352 2.370 0.00 0.00 O+0 HETATM 55 C UNK 0 -4.421 2.534 -1.925 0.00 0.00 C+0 HETATM 56 O UNK 0 -5.430 2.435 -0.899 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.889 2.408 0.426 0.00 0.00 C+0 HETATM 58 O UNK 0 -4.211 1.167 0.635 0.00 0.00 O+0 HETATM 59 C UNK 0 -3.682 1.037 1.967 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.883 -0.269 2.026 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.732 -1.386 1.774 0.00 0.00 O+0 HETATM 62 C UNK 0 -4.831 1.058 2.987 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.365 0.952 4.335 0.00 0.00 O+0 HETATM 64 C UNK 0 -5.579 2.385 2.850 0.00 0.00 C+0 HETATM 65 O UNK 0 -6.713 2.414 3.731 0.00 0.00 O+0 HETATM 66 C UNK 0 -6.058 2.597 1.416 0.00 0.00 C+0 HETATM 67 O UNK 0 -6.625 3.919 1.319 0.00 0.00 O+0 HETATM 68 C UNK 0 -0.463 0.624 -2.148 0.00 0.00 C+0 HETATM 69 C UNK 0 0.002 0.791 -3.609 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.345 2.034 -1.500 0.00 0.00 C+0 HETATM 71 C UNK 0 0.383 -0.410 -1.319 0.00 0.00 C+0 HETATM 72 C UNK 0 1.887 -0.086 -1.204 0.00 0.00 C+0 HETATM 73 C UNK 0 2.529 -0.885 -0.066 0.00 0.00 C+0 HETATM 74 C UNK 0 2.358 -2.426 -0.166 0.00 0.00 C+0 HETATM 75 C UNK 0 3.312 -2.914 -1.300 0.00 0.00 C+0 HETATM 76 C UNK 0 2.740 -3.162 1.255 0.00 0.00 C+0 HETATM 77 C UNK 0 1.875 -2.596 2.425 0.00 0.00 C+0 HETATM 78 C UNK 0 4.240 -2.900 1.619 0.00 0.00 C+0 HETATM 79 C UNK 0 4.881 -3.874 2.621 0.00 0.00 C+0 HETATM 80 O UNK 0 4.385 -3.599 3.928 0.00 0.00 O+0 HETATM 81 C UNK 0 4.676 -5.360 2.219 0.00 0.00 C+0 HETATM 82 C UNK 0 5.373 -5.620 0.841 0.00 0.00 C+0 HETATM 83 O UNK 0 6.735 -5.207 0.835 0.00 0.00 O+0 HETATM 84 H UNK 0 11.479 -7.012 5.965 0.00 0.00 H+0 HETATM 85 H UNK 0 11.447 -5.535 5.003 0.00 0.00 H+0 HETATM 86 H UNK 0 12.005 -7.049 4.273 0.00 0.00 H+0 HETATM 87 H UNK 0 9.699 -8.063 4.611 0.00 0.00 H+0 HETATM 88 H UNK 0 8.680 -4.402 2.947 0.00 0.00 H+0 HETATM 89 H UNK 0 10.007 -4.305 4.087 0.00 0.00 H+0 HETATM 90 H UNK 0 8.351 -4.183 4.681 0.00 0.00 H+0 HETATM 91 H UNK 0 5.410 -7.324 2.744 0.00 0.00 H+0 HETATM 92 H UNK 0 4.590 -5.679 5.168 0.00 0.00 H+0 HETATM 93 H UNK 0 5.025 -7.353 5.131 0.00 0.00 H+0 HETATM 94 H UNK 0 1.263 -7.228 5.524 0.00 0.00 H+0 HETATM 95 H UNK 0 2.764 -7.688 6.344 0.00 0.00 H+0 HETATM 96 H UNK 0 2.360 -5.980 6.131 0.00 0.00 H+0 HETATM 97 H UNK 0 3.398 -9.120 4.380 0.00 0.00 H+0 HETATM 98 H UNK 0 1.905 -8.662 3.552 0.00 0.00 H+0 HETATM 99 H UNK 0 3.459 -8.475 2.741 0.00 0.00 H+0 HETATM 100 H UNK 0 1.373 -6.245 3.142 0.00 0.00 H+0 HETATM 101 H UNK 0 2.290 -4.990 3.929 0.00 0.00 H+0 HETATM 102 H UNK 0 3.122 -6.638 1.515 0.00 0.00 H+0 HETATM 103 H UNK 0 1.273 -6.199 0.272 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.392 -4.549 -0.466 0.00 0.00 H+0 HETATM 105 H UNK 0 0.899 -4.666 -1.647 0.00 0.00 H+0 HETATM 106 H UNK 0 0.283 -2.495 0.367 0.00 0.00 H+0 HETATM 107 H UNK 0 0.994 -3.340 -3.166 0.00 0.00 H+0 HETATM 108 H UNK 0 1.519 -1.683 -3.416 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.089 -2.185 -3.858 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.727 -2.180 -0.607 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.564 -3.236 -2.001 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.264 -1.504 -2.327 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.037 -1.378 -3.540 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.286 0.340 -1.024 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.391 0.362 -1.819 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.501 1.746 -5.450 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.252 1.458 -6.975 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.249 3.412 -4.328 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.811 5.012 -4.886 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.055 3.410 -3.098 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.073 4.730 -1.155 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.128 5.904 -1.248 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.317 7.805 -3.646 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.588 7.583 -2.419 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.441 5.504 -3.966 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.702 8.600 -1.773 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.714 8.949 -0.846 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.397 6.700 0.612 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.215 8.979 0.805 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.367 7.233 -1.643 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.034 7.774 -0.035 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.357 4.835 0.723 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.906 4.235 0.166 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.855 4.321 2.263 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.204 4.422 3.955 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.248 6.877 2.823 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.844 7.067 4.442 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.242 6.551 2.250 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.022 8.745 1.799 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.507 2.961 -1.494 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.185 3.241 0.537 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.981 1.859 2.157 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.414 -0.408 3.004 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.095 -0.276 1.267 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.133 -1.232 0.897 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.540 0.238 2.815 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.160 0.010 4.492 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.942 3.220 3.166 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.365 2.129 4.601 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.867 1.895 1.178 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.271 3.957 2.055 0.00 0.00 H+0 HETATM 152 H UNK 0 1.080 0.972 -3.669 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.231 -0.073 -4.231 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.489 1.649 -4.084 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.580 1.999 -0.431 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.033 2.749 -1.965 0.00 0.00 H+0 HETATM 157 H UNK 0 0.659 2.455 -1.613 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.008 -0.298 -0.293 0.00 0.00 H+0 HETATM 159 H UNK 0 2.419 -0.259 -2.142 0.00 0.00 H+0 HETATM 160 H UNK 0 2.038 0.972 -0.968 0.00 0.00 H+0 HETATM 161 H UNK 0 3.593 -0.623 -0.009 0.00 0.00 H+0 HETATM 162 H UNK 0 2.080 -0.504 0.855 0.00 0.00 H+0 HETATM 163 H UNK 0 3.323 -4.001 -1.410 0.00 0.00 H+0 HETATM 164 H UNK 0 4.344 -2.590 -1.142 0.00 0.00 H+0 HETATM 165 H UNK 0 3.053 -2.502 -2.273 0.00 0.00 H+0 HETATM 166 H UNK 0 2.014 -1.521 2.566 0.00 0.00 H+0 HETATM 167 H UNK 0 0.806 -2.786 2.297 0.00 0.00 H+0 HETATM 168 H UNK 0 2.133 -3.035 3.388 0.00 0.00 H+0 HETATM 169 H UNK 0 4.870 -2.924 0.730 0.00 0.00 H+0 HETATM 170 H UNK 0 4.333 -1.879 2.013 0.00 0.00 H+0 HETATM 171 H UNK 0 5.953 -3.648 2.662 0.00 0.00 H+0 HETATM 172 H UNK 0 4.713 -2.719 4.183 0.00 0.00 H+0 HETATM 173 H UNK 0 5.344 -6.687 0.592 0.00 0.00 H+0 HETATM 174 H UNK 0 4.874 -5.095 0.022 0.00 0.00 H+0 HETATM 175 H UNK 0 7.121 -5.512 -0.005 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 3 1 87 CONECT 3 5 4 2 CONECT 4 3 88 89 90 CONECT 5 7 6 3 CONECT 6 5 CONECT 7 8 5 CONECT 8 81 9 7 91 CONECT 9 8 10 92 93 CONECT 10 9 13 11 12 CONECT 11 10 94 95 96 CONECT 12 10 97 98 99 CONECT 13 14 10 100 101 CONECT 14 15 81 13 102 CONECT 15 76 14 16 CONECT 16 15 17 103 CONECT 17 18 16 104 105 CONECT 18 19 17 74 106 CONECT 19 20 18 71 21 CONECT 20 19 107 108 109 CONECT 21 19 22 110 111 CONECT 22 21 23 112 113 CONECT 23 22 68 24 114 CONECT 24 23 25 CONECT 25 55 26 24 115 CONECT 26 27 25 CONECT 27 31 26 28 116 CONECT 28 30 29 27 CONECT 29 28 CONECT 30 28 117 CONECT 31 33 27 32 118 CONECT 32 31 119 CONECT 33 55 31 34 120 CONECT 34 33 35 CONECT 35 36 44 34 121 CONECT 36 37 35 CONECT 37 36 40 38 122 CONECT 38 39 37 123 124 CONECT 39 38 125 CONECT 40 41 42 37 126 CONECT 41 40 127 CONECT 42 43 44 40 128 CONECT 43 42 129 CONECT 44 45 35 42 130 CONECT 45 44 46 CONECT 46 53 47 45 131 CONECT 47 48 46 CONECT 48 49 47 132 133 CONECT 49 51 48 50 134 CONECT 50 49 135 CONECT 51 53 49 52 136 CONECT 52 51 137 CONECT 53 46 51 54 138 CONECT 54 53 139 CONECT 55 25 33 56 140 CONECT 56 55 57 CONECT 57 66 58 56 141 CONECT 58 59 57 CONECT 59 62 58 60 142 CONECT 60 61 59 143 144 CONECT 61 60 145 CONECT 62 64 59 63 146 CONECT 63 62 147 CONECT 64 66 62 65 148 CONECT 65 64 149 CONECT 66 57 64 67 150 CONECT 67 66 151 CONECT 68 71 23 69 70 CONECT 69 68 152 153 154 CONECT 70 68 155 156 157 CONECT 71 19 72 68 158 CONECT 72 71 73 159 160 CONECT 73 72 74 161 162 CONECT 74 75 76 73 18 CONECT 75 74 163 164 165 CONECT 76 15 77 78 74 CONECT 77 76 166 167 168 CONECT 78 76 79 169 170 CONECT 79 78 81 80 171 CONECT 80 79 172 CONECT 81 79 14 82 8 CONECT 82 81 83 173 174 CONECT 83 82 175 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 2 CONECT 88 4 CONECT 89 4 CONECT 90 4 CONECT 91 8 CONECT 92 9 CONECT 93 9 CONECT 94 11 CONECT 95 11 CONECT 96 11 CONECT 97 12 CONECT 98 12 CONECT 99 12 CONECT 100 13 CONECT 101 13 CONECT 102 14 CONECT 103 16 CONECT 104 17 CONECT 105 17 CONECT 106 18 CONECT 107 20 CONECT 108 20 CONECT 109 20 CONECT 110 21 CONECT 111 21 CONECT 112 22 CONECT 113 22 CONECT 114 23 CONECT 115 25 CONECT 116 27 CONECT 117 30 CONECT 118 31 CONECT 119 32 CONECT 120 33 CONECT 121 35 CONECT 122 37 CONECT 123 38 CONECT 124 38 CONECT 125 39 CONECT 126 40 CONECT 127 41 CONECT 128 42 CONECT 129 43 CONECT 130 44 CONECT 131 46 CONECT 132 48 CONECT 133 48 CONECT 134 49 CONECT 135 50 CONECT 136 51 CONECT 137 52 CONECT 138 53 CONECT 139 54 CONECT 140 55 CONECT 141 57 CONECT 142 59 CONECT 143 60 CONECT 144 60 CONECT 145 61 CONECT 146 62 CONECT 147 63 CONECT 148 64 CONECT 149 65 CONECT 150 66 CONECT 151 67 CONECT 152 69 CONECT 153 69 CONECT 154 69 CONECT 155 70 CONECT 156 70 CONECT 157 70 CONECT 158 71 CONECT 159 72 CONECT 160 72 CONECT 161 73 CONECT 162 73 CONECT 163 75 CONECT 164 75 CONECT 165 75 CONECT 166 77 CONECT 167 77 CONECT 168 77 CONECT 169 78 CONECT 170 78 CONECT 171 79 CONECT 172 80 CONECT 173 82 CONECT 174 82 CONECT 175 83 MASTER 0 0 0 0 0 0 0 0 175 0 366 0 END SMILES for NP0039242 (antonioside A)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0039242 (antonioside A)InChI=1S/C58H92O25/c1-10-24(2)48(74)78-34-19-53(3,4)17-26-25-11-12-31-55(7)15-14-33(54(5,6)30(55)13-16-56(31,8)57(25,9)18-32(63)58(26,34)23-61)79-52-46(83-50-41(70)38(67)36(65)28(20-59)76-50)43(42(71)44(81-52)47(72)73)80-51-45(39(68)37(66)29(21-60)77-51)82-49-40(69)35(64)27(62)22-75-49/h10-11,26-46,49-52,59-71H,12-23H2,1-9H3,(H,72,73)/b24-10+/t26-,27+,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40+,41+,42-,43-,44-,45+,46+,49-,50-,51-,52+,55-,56+,57+,58-/m0/s1 3D Structure for NP0039242 (antonioside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C58H92O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1189.3490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1188.59277 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C58H92O25/c1-10-24(2)48(74)78-34-19-53(3,4)17-26-25-11-12-31-55(7)15-14-33(54(5,6)30(55)13-16-56(31,8)57(25,9)18-32(63)58(26,34)23-61)79-52-46(83-50-41(70)38(67)36(65)28(20-59)76-50)43(42(71)44(81-52)47(72)73)80-51-45(39(68)37(66)29(21-60)77-51)82-49-40(69)35(64)27(62)22-75-49/h10-11,26-46,49-52,59-71H,12-23H2,1-9H3,(H,72,73)/b24-10+/t26-,27+,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40+,41+,42-,43-,44-,45+,46+,49-,50-,51-,52+,55-,56+,57+,58-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RQJCEHCAHRTWPN-GVEIGDPMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 45378412 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|