Showing NP-Card for scillanostaside A (NP0040928)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 22:57:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:15:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0040928 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | scillanostaside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | scillanostaside A is found in Scilla scilloides DRUCE (Liliaceae). It was first documented in 2011 (Ono, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0040928 (scillanostaside A)Mrv1652306212100573D 183192 0 0 0 0 999 V2000 -5.8240 -5.9137 8.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7539 -5.2726 7.4683 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2135 -5.0573 6.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3359 -5.4070 5.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -4.3928 5.0619 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0690 -3.8744 5.7486 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8529 -4.5230 5.2800 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9731 -4.8464 6.5181 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0712 -3.7155 6.6558 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4283 -2.5755 5.7428 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4463 -1.7422 6.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 -1.5181 5.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 -0.8688 4.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 -1.3484 3.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -0.8678 2.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 -2.4787 3.6150 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9957 -3.4347 4.5447 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1612 -4.1047 3.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 0.2699 3.4750 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1633 -0.4163 2.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 1.4135 2.7746 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2857 2.6564 2.4585 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9252 3.2573 3.7039 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7197 4.4087 3.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 5.5998 3.1330 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7770 5.7884 1.7382 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9675 6.0141 0.9584 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3410 4.7709 0.1373 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2467 4.4636 -0.7365 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 3.5827 -1.7967 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5188 4.2010 -2.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9805 5.3624 -3.3485 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6841 5.0730 -4.1046 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0861 6.2744 -4.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 4.3859 -3.1687 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5104 4.0622 -3.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 3.1363 -2.5376 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6228 2.2192 -3.6011 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8221 0.8721 -3.2051 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9254 0.3240 -3.9301 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7201 0.1560 -5.3467 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7783 1.4849 -6.1200 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9383 2.2298 -5.7475 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 -0.6619 -5.6565 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6982 -2.0403 -5.3247 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 -0.1684 -4.8829 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2760 1.0674 -5.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3433 0.9184 -6.3453 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8769 0.2609 -7.5201 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9165 0.0997 -8.5058 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3272 -0.6969 -9.6742 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8717 -1.9691 -9.2074 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4377 1.4666 -8.9649 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5117 1.3263 -9.8953 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 2.2580 -7.7514 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3072 3.5779 -8.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8453 2.3357 -6.6785 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4009 2.9880 -5.5268 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5441 0.0140 -3.3825 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6758 -1.3140 -2.8285 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6388 -1.3702 -1.4039 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9169 -1.0761 -0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9327 -2.0298 -1.1871 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2411 -1.5533 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 -3.4365 -0.7058 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5321 -4.4001 -1.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -3.8310 -1.2801 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8061 -5.0922 -0.7002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 -2.7660 -0.9638 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1266 -2.8454 0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1615 6.5350 1.7705 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1033 7.1964 0.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6291 7.5127 2.8103 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7326 8.1229 3.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 6.7903 3.8009 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8124 7.7762 4.3383 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 2.2448 4.5087 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0407 2.9056 5.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2187 2.0550 3.9205 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2234 1.5751 2.5945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 0.9170 4.7127 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7145 -0.1568 5.5094 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7285 -1.1698 6.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9268 -1.7113 7.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3954 -5.8084 4.6208 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5424 -6.6397 3.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6887 -5.3285 3.9830 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5369 -6.4223 3.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5778 -6.0841 2.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4600 -7.2705 2.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7545 -4.9737 2.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1123 -6.8946 7.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4560 -6.0490 9.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7235 -5.2904 8.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8707 -5.9176 7.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4824 -4.3015 7.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7516 -3.5404 4.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -5.7988 6.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 -4.9053 7.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 -3.4184 7.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -4.0823 6.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 -2.3551 7.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -1.0815 5.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 -1.0991 7.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6242 -2.0270 4.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0761 -3.0177 2.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 -3.4195 3.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 -4.9398 4.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 -4.4757 2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 0.2780 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 -0.9348 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 -1.1732 1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 1.0824 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 1.7087 3.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 2.4351 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6291 3.3991 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 3.5726 4.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 5.5268 3.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 6.7852 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 4.9717 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 3.9080 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1163 2.7067 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7338 5.7425 -4.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 6.1581 -2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 4.4292 -4.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 6.6636 -5.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3631 5.0855 -2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7282 4.9049 -4.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 2.6808 -1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 0.8542 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 -0.4284 -5.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8354 1.2918 -7.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 2.1244 -5.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 2.2504 -4.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2775 -0.6419 -6.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 -2.0753 -4.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5651 -0.9398 -4.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 0.3375 -5.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 -0.4993 -8.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 -0.1817 -10.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 -0.8716 -10.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 -1.7860 -8.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 2.0304 -9.4680 H 0 0 0 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8.7501 4.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 6.4294 4.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2331 7.3304 4.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 3.9044 5.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1044 3.0179 6.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 2.3234 6.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7676 3.0043 3.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7982 1.3539 4.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1494 1.5625 2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 1.2387 5.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1984 0.2769 6.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4887 -0.6717 4.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6746 -6.5028 5.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 -6.1627 2.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0309 -7.6018 3.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5644 -6.8638 4.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4338 -4.7640 3.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8343 -7.6487 3.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3150 -6.9706 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9029 -8.0469 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 67 68 1 0 0 0 0 19 13 1 0 0 0 0 81 82 1 0 0 0 0 82 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0 0 0 0 28120 1 0 0 0 0 28121 1 0 0 0 0 27119 1 6 0 0 0 5 97 1 6 0 0 0 87180 1 6 0 0 0 85176 1 1 0 0 0 22115 1 0 0 0 0 22116 1 0 0 0 0 23117 1 1 0 0 0 21113 1 0 0 0 0 21114 1 0 0 0 0 82174 1 0 0 0 0 82175 1 0 0 0 0 16105 1 0 0 0 0 16106 1 0 0 0 0 9100 1 0 0 0 0 9101 1 0 0 0 0 8 98 1 0 0 0 0 8 99 1 0 0 0 0 20110 1 0 0 0 0 20111 1 0 0 0 0 20112 1 0 0 0 0 11102 1 0 0 0 0 11103 1 0 0 0 0 11104 1 0 0 0 0 18107 1 0 0 0 0 18108 1 0 0 0 0 18109 1 0 0 0 0 78167 1 0 0 0 0 78168 1 0 0 0 0 78169 1 0 0 0 0 79170 1 0 0 0 0 79171 1 0 0 0 0 80172 1 0 0 0 0 86177 1 0 0 0 0 86178 1 0 0 0 0 86179 1 0 0 0 0 2 95 1 0 0 0 0 2 96 1 0 0 0 0 1 92 1 0 0 0 0 1 93 1 0 0 0 0 1 94 1 0 0 0 0 90181 1 0 0 0 0 90182 1 0 0 0 0 90183 1 0 0 0 0 36128 1 0 0 0 0 34126 1 0 0 0 0 33125 1 6 0 0 0 30122 1 1 0 0 0 32123 1 0 0 0 0 32124 1 0 0 0 0 37129 1 1 0 0 0 35127 1 1 0 0 0 39130 1 1 0 0 0 44135 1 6 0 0 0 45136 1 0 0 0 0 46137 1 1 0 0 0 59149 1 1 0 0 0 42132 1 0 0 0 0 42133 1 0 0 0 0 41131 1 6 0 0 0 43134 1 0 0 0 0 M END 3D MOL for NP0040928 (scillanostaside A)RDKit 3D 183192 0 0 0 0 0 0 0 0999 V2000 -5.8240 -5.9137 8.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7539 -5.2726 7.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2135 -5.0573 6.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3359 -5.4070 5.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -4.3928 5.0619 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0690 -3.8744 5.7486 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8529 -4.5230 5.2800 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9731 -4.8464 6.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0712 -3.7155 6.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 -2.5755 5.7428 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4463 -1.7422 6.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 -1.5181 5.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 -0.8688 4.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 -1.3484 3.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -0.8678 2.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 -2.4787 3.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9957 -3.4347 4.5447 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1612 -4.1047 3.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 0.2699 3.4750 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1633 -0.4163 2.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 1.4135 2.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 2.6564 2.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9252 3.2573 3.7039 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7197 4.4087 3.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 5.5998 3.1330 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7770 5.7884 1.7382 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9675 6.0141 0.9584 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3410 4.7709 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 4.4636 -0.7365 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 3.5827 -1.7967 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5188 4.2010 -2.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9805 5.3624 -3.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 5.0730 -4.1046 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0861 6.2744 -4.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 4.3859 -3.1687 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5104 4.0622 -3.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 3.1363 -2.5376 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6228 2.2192 -3.6011 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8221 0.8721 -3.2051 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9254 0.3240 -3.9301 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7201 0.1560 -5.3467 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7783 1.4849 -6.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9383 2.2298 -5.7475 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 -0.6619 -5.6565 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6982 -2.0403 -5.3247 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 -0.1684 -4.8829 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2760 1.0674 -5.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3433 0.9184 -6.3453 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8769 0.2609 -7.5201 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9165 0.0997 -8.5058 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3272 -0.6969 -9.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 -1.9691 -9.2074 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4377 1.4666 -8.9649 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5117 1.3263 -9.8953 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 2.2580 -7.7514 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3072 3.5779 -8.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8453 2.3357 -6.6785 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4009 2.9880 -5.5268 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5441 0.0140 -3.3825 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6758 -1.3140 -2.8285 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6388 -1.3702 -1.4039 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9169 -1.0761 -0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9327 -2.0298 -1.1871 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2411 -1.5533 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 -3.4365 -0.7058 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5321 -4.4001 -1.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -3.8310 -1.2801 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8061 -5.0922 -0.7002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 -2.7660 -0.9638 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1266 -2.8454 0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1615 6.5350 1.7705 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1033 7.1964 0.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6291 7.5127 2.8103 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7326 8.1229 3.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 6.7903 3.8009 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8124 7.7762 4.3383 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 2.2448 4.5087 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0407 2.9056 5.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2187 2.0550 3.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2234 1.5751 2.5945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 0.9170 4.7127 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7145 -0.1568 5.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 -1.1698 6.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9268 -1.7113 7.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3954 -5.8084 4.6208 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5424 -6.6397 3.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6887 -5.3285 3.9830 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5369 -6.4223 3.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5778 -6.0841 2.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4600 -7.2705 2.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7545 -4.9737 2.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1123 -6.8946 7.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4560 -6.0490 9.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7235 -5.2904 8.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8707 -5.9176 7.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4824 -4.3015 7.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7516 -3.5404 4.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -5.7988 6.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 -4.9053 7.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 -3.4184 7.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -4.0823 6.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 -2.3551 7.1924 H 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 3.2965 6.4294 4.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2331 7.3304 4.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 3.9044 5.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1044 3.0179 6.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 2.3234 6.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7676 3.0043 3.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7982 1.3539 4.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1494 1.5625 2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 1.2387 5.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1984 0.2769 6.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4887 -0.6717 4.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6746 -6.5028 5.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 -6.1627 2.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0309 -7.6018 3.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5644 -6.8638 4.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4338 -4.7640 3.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8343 -7.6487 3.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3150 -6.9706 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9029 -8.0469 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 67 68 1 0 19 13 1 0 81 82 1 0 82 83 1 0 83 12 1 0 13 12 2 0 51 52 1 0 48 57 1 0 57 55 1 0 55 53 1 0 13 14 1 0 12 10 1 0 17 16 1 0 16 14 1 0 17 10 1 0 53 50 1 0 50 49 1 0 49 48 1 0 10 9 1 0 9 8 1 0 7 17 1 0 7 8 1 0 53 54 1 0 19 20 1 6 55 56 1 0 10 11 1 1 25 75 1 0 17 18 1 6 75 73 1 0 81173 1 1 73 71 1 0 77 78 1 1 71 27 1 0 77 79 1 0 27 26 1 0 5 3 1 0 26 25 1 0 87 88 1 0 14 15 2 0 71 72 1 0 83 84 2 0 73 74 1 0 79 80 1 0 75 76 1 0 85 86 1 0 3 2 1 0 57 58 1 0 2 1 1 0 28 29 1 0 3 4 2 0 7 6 1 1 88 89 1 0 89 90 1 0 65 67 1 0 89 91 2 0 23 24 1 0 67 69 1 0 69 61 1 0 61 62 1 0 6 5 1 0 5 87 1 0 87 85 1 0 85 7 1 0 22 23 1 0 62 63 1 0 33 35 1 0 35 37 1 0 37 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 30 29 1 0 35 36 1 0 63 65 1 0 61 60 1 0 22 21 1 0 23 77 1 0 77 81 1 0 19 21 1 0 19 81 1 0 39 59 1 0 59 46 1 0 46 44 1 0 44 41 1 0 41 40 1 0 40 39 1 0 44 45 1 0 46 47 1 0 59 60 1 0 42 43 1 0 50 51 1 0 48 47 1 0 65 66 1 0 63 64 1 0 69 70 1 0 27 28 1 0 25 24 1 0 33 34 1 0 37 38 1 0 41 42 1 0 39 38 1 0 48138 1 1 53143 1 6 54144 1 0 55145 1 1 56146 1 0 57147 1 6 58148 1 0 51140 1 0 51141 1 0 50139 1 1 52142 1 0 70160 1 0 66156 1 0 65155 1 1 61150 1 1 64152 1 0 64153 1 0 64154 1 0 63151 1 6 69159 1 6 67157 1 6 68158 1 0 25118 1 1 71161 1 1 72162 1 0 73163 1 6 74164 1 0 75165 1 1 76166 1 0 28120 1 0 28121 1 0 27119 1 6 5 97 1 6 87180 1 6 85176 1 1 22115 1 0 22116 1 0 23117 1 1 21113 1 0 21114 1 0 82174 1 0 82175 1 0 16105 1 0 16106 1 0 9100 1 0 9101 1 0 8 98 1 0 8 99 1 0 20110 1 0 20111 1 0 20112 1 0 11102 1 0 11103 1 0 11104 1 0 18107 1 0 18108 1 0 18109 1 0 78167 1 0 78168 1 0 78169 1 0 79170 1 0 79171 1 0 80172 1 0 86177 1 0 86178 1 0 86179 1 0 2 95 1 0 2 96 1 0 1 92 1 0 1 93 1 0 1 94 1 0 90181 1 0 90182 1 0 90183 1 0 36128 1 0 34126 1 0 33125 1 6 30122 1 1 32123 1 0 32124 1 0 37129 1 1 35127 1 1 39130 1 1 44135 1 6 45136 1 0 46137 1 1 59149 1 1 42132 1 0 42133 1 0 41131 1 6 43134 1 0 M END 3D SDF for NP0040928 (scillanostaside A)Mrv1652306212100573D 183192 0 0 0 0 999 V2000 -5.8240 -5.9137 8.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7539 -5.2726 7.4683 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2135 -5.0573 6.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3359 -5.4070 5.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -4.3928 5.0619 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0690 -3.8744 5.7486 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8529 -4.5230 5.2800 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9731 -4.8464 6.5181 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0712 -3.7155 6.6558 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4283 -2.5755 5.7428 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4463 -1.7422 6.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 -1.5181 5.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 -0.8688 4.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 -1.3484 3.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -0.8678 2.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 -2.4787 3.6150 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9957 -3.4347 4.5447 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1612 -4.1047 3.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 0.2699 3.4750 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1633 -0.4163 2.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 1.4135 2.7746 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2857 2.6564 2.4585 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9252 3.2573 3.7039 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7197 4.4087 3.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 5.5998 3.1330 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7770 5.7884 1.7382 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9675 6.0141 0.9584 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3410 4.7709 0.1373 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2467 4.4636 -0.7365 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 3.5827 -1.7967 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5188 4.2010 -2.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9805 5.3624 -3.3485 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6841 5.0730 -4.1046 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0861 6.2744 -4.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 4.3859 -3.1687 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5104 4.0622 -3.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 3.1363 -2.5376 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6228 2.2192 -3.6011 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8221 0.8721 -3.2051 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9254 0.3240 -3.9301 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7201 0.1560 -5.3467 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7783 1.4849 -6.1200 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9383 2.2298 -5.7475 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 -0.6619 -5.6565 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6982 -2.0403 -5.3247 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 -0.1684 -4.8829 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2760 1.0674 -5.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3433 0.9184 -6.3453 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8769 0.2609 -7.5201 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9165 0.0997 -8.5058 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3272 -0.6969 -9.6742 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8717 -1.9691 -9.2074 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4377 1.4666 -8.9649 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5117 1.3263 -9.8953 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 2.2580 -7.7514 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3072 3.5779 -8.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8453 2.3357 -6.6785 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4009 2.9880 -5.5268 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5441 0.0140 -3.3825 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6758 -1.3140 -2.8285 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6388 -1.3702 -1.4039 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9169 -1.0761 -0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9327 -2.0298 -1.1871 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2411 -1.5533 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 -3.4365 -0.7058 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5321 -4.4001 -1.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -3.8310 -1.2801 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8061 -5.0922 -0.7002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 -2.7660 -0.9638 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1266 -2.8454 0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1615 6.5350 1.7705 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1033 7.1964 0.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6291 7.5127 2.8103 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7326 8.1229 3.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 6.7903 3.8009 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8124 7.7762 4.3383 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 2.2448 4.5087 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0407 2.9056 5.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2187 2.0550 3.9205 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2234 1.5751 2.5945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 0.9170 4.7127 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7145 -0.1568 5.5094 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7285 -1.1698 6.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9268 -1.7113 7.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3954 -5.8084 4.6208 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5424 -6.6397 3.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6887 -5.3285 3.9830 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5369 -6.4223 3.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5778 -6.0841 2.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4600 -7.2705 2.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7545 -4.9737 2.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1123 -6.8946 7.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4560 -6.0490 9.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7235 -5.2904 8.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8707 -5.9176 7.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4824 -4.3015 7.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7516 -3.5404 4.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -5.7988 6.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 -4.9053 7.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 -3.4184 7.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -4.0823 6.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 -2.3551 7.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -1.0815 5.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 -1.0991 7.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6242 -2.0270 4.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0761 -3.0177 2.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 -3.4195 3.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 -4.9398 4.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 -4.4757 2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 0.2780 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 -0.9348 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 -1.1732 1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 1.0824 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 1.7087 3.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 2.4351 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6291 3.3991 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 3.5726 4.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 5.5268 3.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 6.7852 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 4.9717 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 3.9080 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1163 2.7067 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7338 5.7425 -4.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 6.1581 -2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 4.4292 -4.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 6.6636 -5.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3631 5.0855 -2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7282 4.9049 -4.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 2.6808 -1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 0.8542 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 -0.4284 -5.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8354 1.2918 -7.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 2.1244 -5.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 2.2504 -4.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2775 -0.6419 -6.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 -2.0753 -4.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5651 -0.9398 -4.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 0.3375 -5.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 -0.4993 -8.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 -0.1817 -10.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 -0.8716 -10.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 -1.7860 -8.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 2.0304 -9.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8916 2.2243 -9.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8417 1.8053 -7.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 4.0746 -7.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0184 2.9667 -7.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 3.0572 -4.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 0.5214 -2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 -0.6197 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0748 -2.0305 -2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1737 -1.5360 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0797 -2.1948 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4628 -0.5286 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 -3.4670 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 -5.2713 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 -3.9921 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 -4.8529 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 -3.0173 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 -2.0072 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7052 5.7198 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6477 7.7436 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 8.3378 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 8.7501 4.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 6.4294 4.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2331 7.3304 4.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 3.9044 5.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1044 3.0179 6.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 2.3234 6.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7676 3.0043 3.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7982 1.3539 4.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1494 1.5625 2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 1.2387 5.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1984 0.2769 6.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4887 -0.6717 4.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6746 -6.5028 5.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 -6.1627 2.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0309 -7.6018 3.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5644 -6.8638 4.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4338 -4.7640 3.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8343 -7.6487 3.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3150 -6.9706 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9029 -8.0469 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 67 68 1 0 0 0 0 19 13 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 12 1 0 0 0 0 13 12 2 0 0 0 0 51 52 1 0 0 0 0 48 57 1 0 0 0 0 57 55 1 0 0 0 0 55 53 1 0 0 0 0 13 14 1 0 0 0 0 12 10 1 0 0 0 0 17 16 1 0 0 0 0 16 14 1 0 0 0 0 17 10 1 0 0 0 0 53 50 1 0 0 0 0 50 49 1 0 0 0 0 49 48 1 0 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 53 54 1 0 0 0 0 19 20 1 6 0 0 0 55 56 1 0 0 0 0 10 11 1 1 0 0 0 25 75 1 0 0 0 0 17 18 1 6 0 0 0 75 73 1 0 0 0 0 81173 1 1 0 0 0 73 71 1 0 0 0 0 77 78 1 1 0 0 0 71 27 1 0 0 0 0 77 79 1 0 0 0 0 27 26 1 0 0 0 0 5 3 1 0 0 0 0 26 25 1 0 0 0 0 87 88 1 0 0 0 0 14 15 2 0 0 0 0 71 72 1 0 0 0 0 83 84 2 0 0 0 0 73 74 1 0 0 0 0 79 80 1 0 0 0 0 75 76 1 0 0 0 0 85 86 1 0 0 0 0 3 2 1 0 0 0 0 57 58 1 0 0 0 0 2 1 1 0 0 0 0 28 29 1 0 0 0 0 3 4 2 0 0 0 0 7 6 1 1 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 65 67 1 0 0 0 0 89 91 2 0 0 0 0 23 24 1 0 0 0 0 67 69 1 0 0 0 0 69 61 1 0 0 0 0 61 62 1 0 0 0 0 6 5 1 0 0 0 0 5 87 1 0 0 0 0 87 85 1 0 0 0 0 85 7 1 0 0 0 0 22 23 1 0 0 0 0 62 63 1 0 0 0 0 33 35 1 0 0 0 0 35 37 1 0 0 0 0 37 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 30 29 1 0 0 0 0 35 36 1 0 0 0 0 63 65 1 0 0 0 0 61 60 1 0 0 0 0 22 21 1 0 0 0 0 23 77 1 0 0 0 0 77 81 1 0 0 0 0 19 21 1 0 0 0 0 19 81 1 0 0 0 0 39 59 1 0 0 0 0 59 46 1 0 0 0 0 46 44 1 0 0 0 0 44 41 1 0 0 0 0 41 40 1 0 0 0 0 40 39 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 59 60 1 0 0 0 0 42 43 1 0 0 0 0 50 51 1 0 0 0 0 48 47 1 0 0 0 0 65 66 1 0 0 0 0 63 64 1 0 0 0 0 69 70 1 0 0 0 0 27 28 1 0 0 0 0 25 24 1 0 0 0 0 33 34 1 0 0 0 0 37 38 1 0 0 0 0 41 42 1 0 0 0 0 39 38 1 0 0 0 0 48138 1 1 0 0 0 53143 1 6 0 0 0 54144 1 0 0 0 0 55145 1 1 0 0 0 56146 1 0 0 0 0 57147 1 6 0 0 0 58148 1 0 0 0 0 51140 1 0 0 0 0 51141 1 0 0 0 0 50139 1 1 0 0 0 52142 1 0 0 0 0 70160 1 0 0 0 0 66156 1 0 0 0 0 65155 1 1 0 0 0 61150 1 1 0 0 0 64152 1 0 0 0 0 64153 1 0 0 0 0 64154 1 0 0 0 0 63151 1 6 0 0 0 69159 1 6 0 0 0 67157 1 6 0 0 0 68158 1 0 0 0 0 25118 1 1 0 0 0 71161 1 1 0 0 0 72162 1 0 0 0 0 73163 1 6 0 0 0 74164 1 0 0 0 0 75165 1 1 0 0 0 76166 1 0 0 0 0 28120 1 0 0 0 0 28121 1 0 0 0 0 27119 1 6 0 0 0 5 97 1 6 0 0 0 87180 1 6 0 0 0 85176 1 1 0 0 0 22115 1 0 0 0 0 22116 1 0 0 0 0 23117 1 1 0 0 0 21113 1 0 0 0 0 21114 1 0 0 0 0 82174 1 0 0 0 0 82175 1 0 0 0 0 16105 1 0 0 0 0 16106 1 0 0 0 0 9100 1 0 0 0 0 9101 1 0 0 0 0 8 98 1 0 0 0 0 8 99 1 0 0 0 0 20110 1 0 0 0 0 20111 1 0 0 0 0 20112 1 0 0 0 0 11102 1 0 0 0 0 11103 1 0 0 0 0 11104 1 0 0 0 0 18107 1 0 0 0 0 18108 1 0 0 0 0 18109 1 0 0 0 0 78167 1 0 0 0 0 78168 1 0 0 0 0 78169 1 0 0 0 0 79170 1 0 0 0 0 79171 1 0 0 0 0 80172 1 0 0 0 0 86177 1 0 0 0 0 86178 1 0 0 0 0 86179 1 0 0 0 0 2 95 1 0 0 0 0 2 96 1 0 0 0 0 1 92 1 0 0 0 0 1 93 1 0 0 0 0 1 94 1 0 0 0 0 90181 1 0 0 0 0 90182 1 0 0 0 0 90183 1 0 0 0 0 36128 1 0 0 0 0 34126 1 0 0 0 0 33125 1 6 0 0 0 30122 1 1 0 0 0 32123 1 0 0 0 0 32124 1 0 0 0 0 37129 1 1 0 0 0 35127 1 1 0 0 0 39130 1 1 0 0 0 44135 1 6 0 0 0 45136 1 0 0 0 0 46137 1 1 0 0 0 59149 1 1 0 0 0 42132 1 0 0 0 0 42133 1 0 0 0 0 41131 1 6 0 0 0 43134 1 0 0 0 0 M END > <DATABASE_ID> NP0040928 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])[C@]([H])(OC([H])([H])[C@@]4([H])O[C@@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@@]6(C7=C(C(=O)C([H])([H])[C@@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])O[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]6(O[C@]([H])(C(=O)C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]6([H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C7=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C60H92O31/c1-9-24(65)47-46(83-23(4)64)21(2)60(91-47)13-12-58(7)34-25(66)14-31-56(5,33(34)26(67)15-59(58,60)8)11-10-32(57(31,6)20-63)87-52-44(78)42(76)38(72)30(86-52)19-81-54-49(36(70)27(68)18-80-54)89-55-50(90-51-43(77)40(74)35(69)22(3)82-51)48(39(73)29(17-62)85-55)88-53-45(79)41(75)37(71)28(16-61)84-53/h21-22,27-32,35-55,61-63,68-79H,9-20H2,1-8H3/t21-,22+,27+,28-,29-,30-,31-,32+,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+/m1/s1 > <INCHI_KEY> KGCIVYWMFASVHI-ZORAQXHOSA-N > <FORMULA> C60H92O31 > <MOLECULAR_WEIGHT> 1309.365 > <EXACT_MASS> 1308.562256182 > <JCHEM_ACCEPTOR_COUNT> 30 > <JCHEM_ATOM_COUNT> 183 > <JCHEM_AVERAGE_POLARIZABILITY> 132.6339289176829 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 15 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,2'S,3R,4R,5S,5'S,6'S,7'R,11'R,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-9',17'-dioxo-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-4-yl acetate > <ALOGPS_LOGP> -0.04 > <JCHEM_LOGP> -4.52918587133333 > <ALOGPS_LOGS> -2.16 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 10 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.18246274020804 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.751920415281399 > <JCHEM_PKA_STRONGEST_BASIC> -3.655542519075232 > <JCHEM_POLAR_SURFACE_AREA> 482.4900000000001 > <JCHEM_REFRACTIVITY> 297.35630000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.11e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,2'S,3R,4R,5S,5'S,6'S,7'R,11'R,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-9',17'-dioxo-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-4-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0040928 (scillanostaside A)RDKit 3D 183192 0 0 0 0 0 0 0 0999 V2000 -5.8240 -5.9137 8.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7539 -5.2726 7.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2135 -5.0573 6.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3359 -5.4070 5.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -4.3928 5.0619 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0690 -3.8744 5.7486 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8529 -4.5230 5.2800 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9731 -4.8464 6.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0712 -3.7155 6.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 -2.5755 5.7428 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4463 -1.7422 6.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 -1.5181 5.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 -0.8688 4.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 -1.3484 3.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -0.8678 2.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 -2.4787 3.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9957 -3.4347 4.5447 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1612 -4.1047 3.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 0.2699 3.4750 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1633 -0.4163 2.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 1.4135 2.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 2.6564 2.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9252 3.2573 3.7039 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7197 4.4087 3.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 5.5998 3.1330 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7770 5.7884 1.7382 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9675 6.0141 0.9584 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3410 4.7709 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 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89 90 1 0 65 67 1 0 89 91 2 0 23 24 1 0 67 69 1 0 69 61 1 0 61 62 1 0 6 5 1 0 5 87 1 0 87 85 1 0 85 7 1 0 22 23 1 0 62 63 1 0 33 35 1 0 35 37 1 0 37 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 30 29 1 0 35 36 1 0 63 65 1 0 61 60 1 0 22 21 1 0 23 77 1 0 77 81 1 0 19 21 1 0 19 81 1 0 39 59 1 0 59 46 1 0 46 44 1 0 44 41 1 0 41 40 1 0 40 39 1 0 44 45 1 0 46 47 1 0 59 60 1 0 42 43 1 0 50 51 1 0 48 47 1 0 65 66 1 0 63 64 1 0 69 70 1 0 27 28 1 0 25 24 1 0 33 34 1 0 37 38 1 0 41 42 1 0 39 38 1 0 48138 1 1 53143 1 6 54144 1 0 55145 1 1 56146 1 0 57147 1 6 58148 1 0 51140 1 0 51141 1 0 50139 1 1 52142 1 0 70160 1 0 66156 1 0 65155 1 1 61150 1 1 64152 1 0 64153 1 0 64154 1 0 63151 1 6 69159 1 6 67157 1 6 68158 1 0 25118 1 1 71161 1 1 72162 1 0 73163 1 6 74164 1 0 75165 1 1 76166 1 0 28120 1 0 28121 1 0 27119 1 6 5 97 1 6 87180 1 6 85176 1 1 22115 1 0 22116 1 0 23117 1 1 21113 1 0 21114 1 0 82174 1 0 82175 1 0 16105 1 0 16106 1 0 9100 1 0 9101 1 0 8 98 1 0 8 99 1 0 20110 1 0 20111 1 0 20112 1 0 11102 1 0 11103 1 0 11104 1 0 18107 1 0 18108 1 0 18109 1 0 78167 1 0 78168 1 0 78169 1 0 79170 1 0 79171 1 0 80172 1 0 86177 1 0 86178 1 0 86179 1 0 2 95 1 0 2 96 1 0 1 92 1 0 1 93 1 0 1 94 1 0 90181 1 0 90182 1 0 90183 1 0 36128 1 0 34126 1 0 33125 1 6 30122 1 1 32123 1 0 32124 1 0 37129 1 1 35127 1 1 39130 1 1 44135 1 6 45136 1 0 46137 1 1 59149 1 1 42132 1 0 42133 1 0 41131 1 6 43134 1 0 M END PDB for NP0040928 (scillanostaside 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 -5.824 -5.914 8.335 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.754 -5.273 7.468 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.213 -5.057 6.035 0.00 0.00 C+0 HETATM 4 O UNK 0 -6.336 -5.407 5.660 0.00 0.00 O+0 HETATM 5 C UNK 0 -4.224 -4.393 5.062 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.069 -3.874 5.749 0.00 0.00 O+0 HETATM 7 C UNK 0 -1.853 -4.523 5.280 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.973 -4.846 6.518 0.00 0.00 C+0 HETATM 9 C UNK 0 0.071 -3.716 6.656 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.428 -2.575 5.743 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.446 -1.742 6.581 0.00 0.00 C+0 HETATM 12 C UNK 0 0.531 -1.518 5.196 0.00 0.00 C+0 HETATM 13 C UNK 0 0.324 -0.869 4.019 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.832 -1.348 3.148 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.036 -0.868 2.031 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.738 -2.479 3.615 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.996 -3.435 4.545 0.00 0.00 C+0 HETATM 18 C UNK 0 0.161 -4.105 3.731 0.00 0.00 C+0 HETATM 19 C UNK 0 1.242 0.270 3.475 0.00 0.00 C+0 HETATM 20 C UNK 0 2.163 -0.416 2.443 0.00 0.00 C+0 HETATM 21 C UNK 0 0.453 1.414 2.775 0.00 0.00 C+0 HETATM 22 C UNK 0 1.286 2.656 2.458 0.00 0.00 C+0 HETATM 23 C UNK 0 1.925 3.257 3.704 0.00 0.00 C+0 HETATM 24 O UNK 0 2.720 4.409 3.392 0.00 0.00 O+0 HETATM 25 C UNK 0 1.974 5.600 3.133 0.00 0.00 C+0 HETATM 26 O UNK 0 1.777 5.788 1.738 0.00 0.00 O+0 HETATM 27 C UNK 0 2.967 6.014 0.958 0.00 0.00 C+0 HETATM 28 C UNK 0 3.341 4.771 0.137 0.00 0.00 C+0 HETATM 29 O UNK 0 2.247 4.464 -0.737 0.00 0.00 O+0 HETATM 30 C UNK 0 2.606 3.583 -1.797 0.00 0.00 C+0 HETATM 31 O UNK 0 3.519 4.201 -2.716 0.00 0.00 O+0 HETATM 32 C UNK 0 2.981 5.362 -3.349 0.00 0.00 C+0 HETATM 33 C UNK 0 1.684 5.073 -4.105 0.00 0.00 C+0 HETATM 34 O UNK 0 1.086 6.274 -4.608 0.00 0.00 O+0 HETATM 35 C UNK 0 0.683 4.386 -3.169 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.510 4.062 -3.909 0.00 0.00 O+0 HETATM 37 C UNK 0 1.318 3.136 -2.538 0.00 0.00 C+0 HETATM 38 O UNK 0 1.623 2.219 -3.601 0.00 0.00 O+0 HETATM 39 C UNK 0 1.822 0.872 -3.205 0.00 0.00 C+0 HETATM 40 O UNK 0 2.925 0.324 -3.930 0.00 0.00 O+0 HETATM 41 C UNK 0 2.720 0.156 -5.347 0.00 0.00 C+0 HETATM 42 C UNK 0 2.778 1.485 -6.120 0.00 0.00 C+0 HETATM 43 O UNK 0 3.938 2.230 -5.747 0.00 0.00 O+0 HETATM 44 C UNK 0 1.455 -0.662 -5.657 0.00 0.00 C+0 HETATM 45 O UNK 0 1.698 -2.040 -5.325 0.00 0.00 O+0 HETATM 46 C UNK 0 0.215 -0.168 -4.883 0.00 0.00 C+0 HETATM 47 O UNK 0 -0.276 1.067 -5.406 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.343 0.918 -6.345 0.00 0.00 C+0 HETATM 49 O UNK 0 -0.877 0.261 -7.520 0.00 0.00 O+0 HETATM 50 C UNK 0 -1.917 0.100 -8.506 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.327 -0.697 -9.674 0.00 0.00 C+0 HETATM 52 O UNK 0 -0.872 -1.969 -9.207 0.00 0.00 O+0 HETATM 53 C UNK 0 -2.438 1.467 -8.965 0.00 0.00 C+0 HETATM 54 O UNK 0 -3.512 1.326 -9.895 0.00 0.00 O+0 HETATM 55 C UNK 0 -2.928 2.258 -7.751 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.307 3.578 -8.174 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.845 2.336 -6.678 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.401 2.988 -5.527 0.00 0.00 O+0 HETATM 59 C UNK 0 0.544 0.014 -3.382 0.00 0.00 C+0 HETATM 60 O UNK 0 0.676 -1.314 -2.829 0.00 0.00 O+0 HETATM 61 C UNK 0 0.639 -1.370 -1.404 0.00 0.00 C+0 HETATM 62 O UNK 0 1.917 -1.076 -0.843 0.00 0.00 O+0 HETATM 63 C UNK 0 2.933 -2.030 -1.187 0.00 0.00 C+0 HETATM 64 C UNK 0 4.241 -1.553 -0.565 0.00 0.00 C+0 HETATM 65 C UNK 0 2.557 -3.437 -0.706 0.00 0.00 C+0 HETATM 66 O UNK 0 3.532 -4.400 -1.113 0.00 0.00 O+0 HETATM 67 C UNK 0 1.191 -3.831 -1.280 0.00 0.00 C+0 HETATM 68 O UNK 0 0.806 -5.092 -0.700 0.00 0.00 O+0 HETATM 69 C UNK 0 0.139 -2.766 -0.964 0.00 0.00 C+0 HETATM 70 O UNK 0 -0.127 -2.845 0.450 0.00 0.00 O+0 HETATM 71 C UNK 0 4.162 6.535 1.771 0.00 0.00 C+0 HETATM 72 O UNK 0 5.103 7.196 0.920 0.00 0.00 O+0 HETATM 73 C UNK 0 3.629 7.513 2.810 0.00 0.00 C+0 HETATM 74 O UNK 0 4.733 8.123 3.503 0.00 0.00 O+0 HETATM 75 C UNK 0 2.713 6.790 3.801 0.00 0.00 C+0 HETATM 76 O UNK 0 1.812 7.776 4.338 0.00 0.00 O+0 HETATM 77 C UNK 0 2.796 2.245 4.509 0.00 0.00 C+0 HETATM 78 C UNK 0 3.041 2.906 5.906 0.00 0.00 C+0 HETATM 79 C UNK 0 4.219 2.055 3.921 0.00 0.00 C+0 HETATM 80 O UNK 0 4.223 1.575 2.595 0.00 0.00 O+0 HETATM 81 C UNK 0 1.973 0.917 4.713 0.00 0.00 C+0 HETATM 82 C UNK 0 2.715 -0.157 5.509 0.00 0.00 C+0 HETATM 83 C UNK 0 1.728 -1.170 6.029 0.00 0.00 C+0 HETATM 84 O UNK 0 1.927 -1.711 7.115 0.00 0.00 O+0 HETATM 85 C UNK 0 -2.395 -5.808 4.621 0.00 0.00 C+0 HETATM 86 C UNK 0 -1.542 -6.640 3.678 0.00 0.00 C+0 HETATM 87 C UNK 0 -3.689 -5.329 3.983 0.00 0.00 C+0 HETATM 88 O UNK 0 -4.537 -6.422 3.639 0.00 0.00 O+0 HETATM 89 C UNK 0 -5.578 -6.084 2.823 0.00 0.00 C+0 HETATM 90 C UNK 0 -6.460 -7.271 2.589 0.00 0.00 C+0 HETATM 91 O UNK 0 -5.755 -4.974 2.341 0.00 0.00 O+0 HETATM 92 H UNK 0 -6.112 -6.895 7.943 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.456 -6.049 9.357 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.723 -5.290 8.375 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.871 -5.918 7.457 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.482 -4.301 7.895 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.752 -3.540 4.620 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.443 -5.799 6.406 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.579 -4.905 7.429 0.00 0.00 H+0 HETATM 100 H UNK 0 0.164 -3.418 7.707 0.00 0.00 H+0 HETATM 101 H UNK 0 1.056 -4.082 6.341 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.114 -2.355 7.192 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.063 -1.081 5.964 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.919 -1.099 7.298 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.624 -2.027 4.069 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.076 -3.018 2.723 0.00 0.00 H+0 HETATM 107 H UNK 0 0.977 -3.420 3.486 0.00 0.00 H+0 HETATM 108 H UNK 0 0.623 -4.940 4.264 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.202 -4.476 2.769 0.00 0.00 H+0 HETATM 110 H UNK 0 2.552 0.278 1.698 0.00 0.00 H+0 HETATM 111 H UNK 0 3.009 -0.935 2.902 0.00 0.00 H+0 HETATM 112 H UNK 0 1.624 -1.173 1.863 0.00 0.00 H+0 HETATM 113 H UNK 0 0.043 1.082 1.816 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.401 1.709 3.399 0.00 0.00 H+0 HETATM 115 H UNK 0 2.040 2.435 1.699 0.00 0.00 H+0 HETATM 116 H UNK 0 0.629 3.399 1.990 0.00 0.00 H+0 HETATM 117 H UNK 0 1.109 3.573 4.370 0.00 0.00 H+0 HETATM 118 H UNK 0 0.977 5.527 3.583 0.00 0.00 H+0 HETATM 119 H UNK 0 2.678 6.785 0.232 0.00 0.00 H+0 HETATM 120 H UNK 0 4.247 4.972 -0.445 0.00 0.00 H+0 HETATM 121 H UNK 0 3.521 3.908 0.784 0.00 0.00 H+0 HETATM 122 H UNK 0 3.116 2.707 -1.382 0.00 0.00 H+0 HETATM 123 H UNK 0 3.734 5.742 -4.048 0.00 0.00 H+0 HETATM 124 H UNK 0 2.836 6.158 -2.607 0.00 0.00 H+0 HETATM 125 H UNK 0 1.880 4.429 -4.969 0.00 0.00 H+0 HETATM 126 H UNK 0 1.720 6.664 -5.238 0.00 0.00 H+0 HETATM 127 H UNK 0 0.363 5.085 -2.387 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.728 4.905 -4.363 0.00 0.00 H+0 HETATM 129 H UNK 0 0.593 2.681 -1.852 0.00 0.00 H+0 HETATM 130 H UNK 0 2.137 0.854 -2.161 0.00 0.00 H+0 HETATM 131 H UNK 0 3.593 -0.428 -5.665 0.00 0.00 H+0 HETATM 132 H UNK 0 2.835 1.292 -7.196 0.00 0.00 H+0 HETATM 133 H UNK 0 1.911 2.124 -5.956 0.00 0.00 H+0 HETATM 134 H UNK 0 3.931 2.250 -4.770 0.00 0.00 H+0 HETATM 135 H UNK 0 1.278 -0.642 -6.735 0.00 0.00 H+0 HETATM 136 H UNK 0 1.861 -2.075 -4.362 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.565 -0.940 -4.951 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.146 0.338 -5.871 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.722 -0.499 -8.061 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.464 -0.182 -10.109 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.068 -0.872 -10.459 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.285 -1.786 -8.449 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.642 2.030 -9.468 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.892 2.224 -9.988 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.842 1.805 -7.346 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.458 4.075 -7.343 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.018 2.967 -7.028 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.663 3.057 -4.875 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.307 0.521 -2.910 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.060 -0.620 -1.016 0.00 0.00 H+0 HETATM 151 H UNK 0 3.075 -2.030 -2.275 0.00 0.00 H+0 HETATM 152 H UNK 0 4.174 -1.536 0.528 0.00 0.00 H+0 HETATM 153 H UNK 0 5.080 -2.195 -0.852 0.00 0.00 H+0 HETATM 154 H UNK 0 4.463 -0.529 -0.883 0.00 0.00 H+0 HETATM 155 H UNK 0 2.516 -3.467 0.390 0.00 0.00 H+0 HETATM 156 H UNK 0 3.100 -5.271 -1.003 0.00 0.00 H+0 HETATM 157 H UNK 0 1.272 -3.992 -2.361 0.00 0.00 H+0 HETATM 158 H UNK 0 0.357 -4.853 0.137 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.798 -3.017 -1.474 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.567 -2.007 0.716 0.00 0.00 H+0 HETATM 161 H UNK 0 4.705 5.720 2.263 0.00 0.00 H+0 HETATM 162 H UNK 0 5.648 7.744 1.523 0.00 0.00 H+0 HETATM 163 H UNK 0 3.104 8.338 2.312 0.00 0.00 H+0 HETATM 164 H UNK 0 4.327 8.750 4.133 0.00 0.00 H+0 HETATM 165 H UNK 0 3.297 6.429 4.657 0.00 0.00 H+0 HETATM 166 H UNK 0 1.233 7.330 4.981 0.00 0.00 H+0 HETATM 167 H UNK 0 3.481 3.904 5.804 0.00 0.00 H+0 HETATM 168 H UNK 0 2.104 3.018 6.464 0.00 0.00 H+0 HETATM 169 H UNK 0 3.731 2.323 6.524 0.00 0.00 H+0 HETATM 170 H UNK 0 4.768 3.004 3.927 0.00 0.00 H+0 HETATM 171 H UNK 0 4.798 1.354 4.531 0.00 0.00 H+0 HETATM 172 H UNK 0 5.149 1.563 2.293 0.00 0.00 H+0 HETATM 173 H UNK 0 1.143 1.239 5.368 0.00 0.00 H+0 HETATM 174 H UNK 0 3.198 0.277 6.389 0.00 0.00 H+0 HETATM 175 H UNK 0 3.489 -0.672 4.936 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.675 -6.503 5.429 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.414 -6.163 2.704 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.031 -7.602 3.483 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.564 -6.864 4.112 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.434 -4.764 3.077 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.834 -7.649 3.544 0.00 0.00 H+0 HETATM 182 H UNK 0 -7.315 -6.971 1.977 0.00 0.00 H+0 HETATM 183 H UNK 0 -5.903 -8.047 2.059 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 3 1 95 96 CONECT 3 5 2 4 CONECT 4 3 CONECT 5 3 6 87 97 CONECT 6 7 5 CONECT 7 17 8 6 85 CONECT 8 9 7 98 99 CONECT 9 10 8 100 101 CONECT 10 12 17 9 11 CONECT 11 10 102 103 104 CONECT 12 83 13 10 CONECT 13 19 12 14 CONECT 14 13 16 15 CONECT 15 14 CONECT 16 17 14 105 106 CONECT 17 16 10 7 18 CONECT 18 17 107 108 109 CONECT 19 13 20 21 81 CONECT 20 19 110 111 112 CONECT 21 22 19 113 114 CONECT 22 23 21 115 116 CONECT 23 24 22 77 117 CONECT 24 23 25 CONECT 25 75 26 24 118 CONECT 26 27 25 CONECT 27 71 26 28 119 CONECT 28 29 27 120 121 CONECT 29 28 30 CONECT 30 37 31 29 122 CONECT 31 30 32 CONECT 32 31 33 123 124 CONECT 33 35 32 34 125 CONECT 34 33 126 CONECT 35 33 37 36 127 CONECT 36 35 128 CONECT 37 35 30 38 129 CONECT 38 37 39 CONECT 39 59 40 38 130 CONECT 40 41 39 CONECT 41 44 40 42 131 CONECT 42 43 41 132 133 CONECT 43 42 134 CONECT 44 46 41 45 135 CONECT 45 44 136 CONECT 46 59 44 47 137 CONECT 47 46 48 CONECT 48 57 49 47 138 CONECT 49 50 48 CONECT 50 53 49 51 139 CONECT 51 52 50 140 141 CONECT 52 51 142 CONECT 53 55 50 54 143 CONECT 54 53 144 CONECT 55 57 53 56 145 CONECT 56 55 146 CONECT 57 48 55 58 147 CONECT 58 57 148 CONECT 59 39 46 60 149 CONECT 60 61 59 CONECT 61 69 62 60 150 CONECT 62 61 63 CONECT 63 62 65 64 151 CONECT 64 63 152 153 154 CONECT 65 67 63 66 155 CONECT 66 65 156 CONECT 67 68 65 69 157 CONECT 68 67 158 CONECT 69 67 61 70 159 CONECT 70 69 160 CONECT 71 73 27 72 161 CONECT 72 71 162 CONECT 73 75 71 74 163 CONECT 74 73 164 CONECT 75 25 73 76 165 CONECT 76 75 166 CONECT 77 78 79 23 81 CONECT 78 77 167 168 169 CONECT 79 77 80 170 171 CONECT 80 79 172 CONECT 81 82 173 77 19 CONECT 82 81 83 174 175 CONECT 83 82 12 84 CONECT 84 83 CONECT 85 86 87 7 176 CONECT 86 85 177 178 179 CONECT 87 88 5 85 180 CONECT 88 87 89 CONECT 89 88 90 91 CONECT 90 89 181 182 183 CONECT 91 89 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 2 CONECT 96 2 CONECT 97 5 CONECT 98 8 CONECT 99 8 CONECT 100 9 CONECT 101 9 CONECT 102 11 CONECT 103 11 CONECT 104 11 CONECT 105 16 CONECT 106 16 CONECT 107 18 CONECT 108 18 CONECT 109 18 CONECT 110 20 CONECT 111 20 CONECT 112 20 CONECT 113 21 CONECT 114 21 CONECT 115 22 CONECT 116 22 CONECT 117 23 CONECT 118 25 CONECT 119 27 CONECT 120 28 CONECT 121 28 CONECT 122 30 CONECT 123 32 CONECT 124 32 CONECT 125 33 CONECT 126 34 CONECT 127 35 CONECT 128 36 CONECT 129 37 CONECT 130 39 CONECT 131 41 CONECT 132 42 CONECT 133 42 CONECT 134 43 CONECT 135 44 CONECT 136 45 CONECT 137 46 CONECT 138 48 CONECT 139 50 CONECT 140 51 CONECT 141 51 CONECT 142 52 CONECT 143 53 CONECT 144 54 CONECT 145 55 CONECT 146 56 CONECT 147 57 CONECT 148 58 CONECT 149 59 CONECT 150 61 CONECT 151 63 CONECT 152 64 CONECT 153 64 CONECT 154 64 CONECT 155 65 CONECT 156 66 CONECT 157 67 CONECT 158 68 CONECT 159 69 CONECT 160 70 CONECT 161 71 CONECT 162 72 CONECT 163 73 CONECT 164 74 CONECT 165 75 CONECT 166 76 CONECT 167 78 CONECT 168 78 CONECT 169 78 CONECT 170 79 CONECT 171 79 CONECT 172 80 CONECT 173 81 CONECT 174 82 CONECT 175 82 CONECT 176 85 CONECT 177 86 CONECT 178 86 CONECT 179 86 CONECT 180 87 CONECT 181 90 CONECT 182 90 CONECT 183 90 MASTER 0 0 0 0 0 0 0 0 183 0 384 0 END SMILES for NP0040928 (scillanostaside A)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])[C@]([H])(OC([H])([H])[C@@]4([H])O[C@@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@@]6(C7=C(C(=O)C([H])([H])[C@@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])O[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]6(O[C@]([H])(C(=O)C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]6([H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C7=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0040928 (scillanostaside A)InChI=1S/C60H92O31/c1-9-24(65)47-46(83-23(4)64)21(2)60(91-47)13-12-58(7)34-25(66)14-31-56(5,33(34)26(67)15-59(58,60)8)11-10-32(57(31,6)20-63)87-52-44(78)42(76)38(72)30(86-52)19-81-54-49(36(70)27(68)18-80-54)89-55-50(90-51-43(77)40(74)35(69)22(3)82-51)48(39(73)29(17-62)85-55)88-53-45(79)41(75)37(71)28(16-61)84-53/h21-22,27-32,35-55,61-63,68-79H,9-20H2,1-8H3/t21-,22+,27+,28-,29-,30-,31-,32+,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+/m1/s1 3D Structure for NP0040928 (scillanostaside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C60H92O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1309.3650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1308.56226 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,2'S,3R,4R,5S,5'S,6'S,7'R,11'R,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-9',17'-dioxo-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-4-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,2'S,3R,4R,5S,5'S,6'S,7'R,11'R,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-9',17'-dioxo-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-4-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])[C@]([H])(OC([H])([H])[C@@]4([H])O[C@@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@@]6(C7=C(C(=O)C([H])([H])[C@@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])O[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]6(O[C@]([H])(C(=O)C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]6([H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C7=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C60H92O31/c1-9-24(65)47-46(83-23(4)64)21(2)60(91-47)13-12-58(7)34-25(66)14-31-56(5,33(34)26(67)15-59(58,60)8)11-10-32(57(31,6)20-63)87-52-44(78)42(76)38(72)30(86-52)19-81-54-49(36(70)27(68)18-80-54)89-55-50(90-51-43(77)40(74)35(69)22(3)82-51)48(39(73)29(17-62)85-55)88-53-45(79)41(75)37(71)28(16-61)84-53/h21-22,27-32,35-55,61-63,68-79H,9-20H2,1-8H3/t21-,22+,27+,28-,29-,30-,31-,32+,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+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KGCIVYWMFASVHI-ZORAQXHOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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