Showing NP-Card for dipasperoside A (NP0042812)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:23:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042812 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | dipasperoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | dipasperoside A is found in Dipsacus asper. dipasperoside A was first documented in 2013 (Li, F., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042812 (dipasperoside A)Mrv1652306212102233D 159167 0 0 0 0 999 V2000 -0.6606 -1.6807 3.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -1.6024 2.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2542 -2.1225 1.3505 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9959 -1.0038 0.5669 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1241 0.1821 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 1.3947 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 2.6110 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 3.8288 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2327 5.0150 0.7506 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8006 4.9938 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 3.8424 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 3.9426 -1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9644 4.9846 -1.9564 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7137 2.7098 -2.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8294 2.6259 -3.0275 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4307 2.9529 -4.4676 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1758 1.9485 -5.3779 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2241 1.0917 -6.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 1.7900 -7.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 2.9808 -7.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 0.9476 -7.6529 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 1.5682 -8.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 -0.2424 -6.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 -0.9764 -5.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 -0.3075 -4.9168 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1992 -0.2666 -6.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5573 -1.5864 -6.4476 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0911 -2.3410 -5.3629 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4095 -3.6852 -5.7509 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7909 -4.4307 -4.4683 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6780 -4.4608 -3.5689 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5438 -3.6662 -6.7799 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8607 -4.9809 -7.2485 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1304 -2.8152 -7.9919 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2781 -2.6699 -8.8459 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6018 -1.4379 -7.5706 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0047 -0.7717 -8.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0448 1.1155 -4.4109 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2766 1.1672 -3.0850 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1070 0.7711 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 2.6364 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 -1.6047 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 -0.9153 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4756 -1.4173 -2.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9674 0.3364 -0.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 1.1254 -1.4431 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6448 2.6033 -1.2336 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6329 3.1657 -0.1967 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0018 4.0720 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4930 5.3819 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7149 5.8025 -0.7898 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7295 5.9866 1.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1049 7.1932 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9657 3.7357 2.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 2.5404 2.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4838 1.4840 1.6736 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1395 0.3417 2.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3500 -0.3124 3.2233 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5992 0.2419 4.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9365 0.0826 5.0035 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7784 1.3413 4.7612 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0716 1.1862 5.3477 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6524 -1.1779 4.4841 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6377 -1.6440 5.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6063 -2.2631 4.2700 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2257 -3.5040 3.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6411 -1.8331 3.1640 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4311 -2.6051 3.2838 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2920 1.9356 0.4440 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3293 0.8979 -0.6948 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5268 1.1204 -1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 -2.8353 -1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -3.6706 -0.5669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 -3.0890 0.3913 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5698 -2.4463 -0.2905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 -3.4216 -0.8398 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2271 -4.0265 0.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0853 -5.0586 -0.2979 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7716 -5.7571 0.8857 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4664 -6.9332 0.4852 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1255 -4.4788 -1.2767 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9074 -5.5484 -1.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 -3.6992 -2.3931 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3844 -2.9937 -3.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 -2.6988 -1.8144 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6912 -2.0896 -2.8973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 -2.1257 4.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -1.2937 4.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 -1.1437 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 -2.7285 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 -0.6420 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3967 -0.0001 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9857 1.5223 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 3.8958 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 5.9581 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6528 3.2697 -2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 2.9113 -4.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.9788 -4.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8281 2.4845 -6.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 1.9670 -9.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1989 0.8063 -8.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 2.3576 -8.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4984 -0.9022 -6.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7415 -0.8756 -4.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 -2.0737 -6.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5091 -4.1600 -6.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6122 -3.9259 -3.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0819 -5.4648 -4.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2421 -3.5792 -3.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4567 -3.2377 -6.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4782 -5.3872 -6.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3739 -3.3380 -8.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5257 -3.5776 -9.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4371 -0.8089 -7.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7098 0.0970 -8.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0128 1.6240 -4.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3949 0.5125 -3.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0233 1.3667 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 -0.2842 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5370 0.9204 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 1.7224 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0674 0.9021 -2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6002 2.7228 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7694 3.1536 -2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4125 3.7290 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8607 7.9572 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4562 7.5525 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 7.0090 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6166 4.3825 2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4652 1.2040 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 -0.1633 3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8427 -0.0179 6.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2876 2.2149 5.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9073 1.5396 3.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5237 2.0440 5.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1811 -0.9862 3.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1872 -0.8577 5.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0687 -2.4697 5.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0056 -3.5739 4.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0487 -2.0903 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7310 -3.5340 3.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3103 2.1799 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3944 -0.1198 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4657 1.0206 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5134 2.1098 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5313 0.3737 -2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8937 -3.3300 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1281 -3.9187 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -4.1781 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -5.8144 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 -5.0824 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 -6.0432 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9169 -6.7250 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8132 -3.8068 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5233 -5.1502 -2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9189 -4.3951 -3.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -2.4646 -3.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9434 -1.8877 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 -1.6260 -2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 56 57 1 0 0 0 0 30 31 1 0 0 0 0 67 68 1 0 0 0 0 46 45 1 0 0 0 0 10 9 1 0 0 0 0 9 8 2 0 0 0 0 8 7 1 0 0 0 0 7 41 2 0 0 0 0 61 62 1 0 0 0 0 41 11 1 0 0 0 0 11 10 2 0 0 0 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71 1 0 0 0 0 36 34 1 0 0 0 0 49 50 1 0 0 0 0 34 32 1 0 0 0 0 50 52 1 0 0 0 0 32 29 1 0 0 0 0 52 53 1 0 0 0 0 29 28 1 0 0 0 0 50 51 2 0 0 0 0 28 27 1 0 0 0 0 38116 1 1 0 0 0 17 99 1 6 0 0 0 32 33 1 0 0 0 0 69142 1 1 0 0 0 34 35 1 0 0 0 0 48125 1 6 0 0 0 36 37 1 0 0 0 0 15 14 1 0 0 0 0 60 61 1 0 0 0 0 58 57 1 0 0 0 0 29 30 1 0 0 0 0 27 26 1 0 0 0 0 78 79 1 0 0 0 0 76 75 1 0 0 0 0 58131 1 6 0 0 0 63136 1 6 0 0 0 64137 1 0 0 0 0 65138 1 1 0 0 0 66139 1 0 0 0 0 67140 1 6 0 0 0 68141 1 0 0 0 0 61133 1 0 0 0 0 61134 1 0 0 0 0 60132 1 1 0 0 0 62135 1 0 0 0 0 54129 1 0 0 0 0 56130 1 6 0 0 0 47123 1 0 0 0 0 47124 1 0 0 0 0 46122 1 6 0 0 0 70143 1 1 0 0 0 6 93 1 0 0 0 0 1 87 1 0 0 0 0 1 88 1 0 0 0 0 2 89 1 0 0 0 0 5 92 1 0 0 0 0 4 91 1 1 0 0 0 3 90 1 1 0 0 0 74148 1 1 0 0 0 72147 1 0 0 0 0 27105 1 6 0 0 0 32110 1 1 0 0 0 33111 1 0 0 0 0 34112 1 6 0 0 0 35113 1 0 0 0 0 36114 1 1 0 0 0 37115 1 0 0 0 0 30107 1 0 0 0 0 30108 1 0 0 0 0 29106 1 6 0 0 0 31109 1 0 0 0 0 10 95 1 0 0 0 0 8 94 1 0 0 0 0 41121 1 0 0 0 0 23103 1 0 0 0 0 25104 1 1 0 0 0 16 97 1 0 0 0 0 16 98 1 0 0 0 0 15 96 1 1 0 0 0 39117 1 6 0 0 0 76149 1 6 0 0 0 81154 1 1 0 0 0 82155 1 0 0 0 0 83156 1 6 0 0 0 84157 1 0 0 0 0 85158 1 1 0 0 0 86159 1 0 0 0 0 79151 1 0 0 0 0 79152 1 0 0 0 0 78150 1 6 0 0 0 80153 1 0 0 0 0 40118 1 0 0 0 0 40119 1 0 0 0 0 40120 1 0 0 0 0 22100 1 0 0 0 0 22101 1 0 0 0 0 22102 1 0 0 0 0 71144 1 0 0 0 0 71145 1 0 0 0 0 71146 1 0 0 0 0 53126 1 0 0 0 0 53127 1 0 0 0 0 53128 1 0 0 0 0 M END 3D MOL for NP0042812 (dipasperoside A)RDKit 3D 159167 0 0 0 0 0 0 0 0999 V2000 -0.6606 -1.6807 3.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -1.6024 2.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2542 -2.1225 1.3505 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9959 -1.0038 0.5669 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1241 0.1821 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 1.3947 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 2.6110 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 3.8288 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2327 5.0150 0.7506 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8006 4.9938 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 3.8424 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 3.9426 -1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9644 4.9846 -1.9564 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7137 2.7098 -2.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8294 2.6259 -3.0275 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4307 2.9529 -4.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1758 1.9485 -5.3779 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2241 1.0917 -6.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 1.7900 -7.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 2.9808 -7.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 0.9476 -7.6529 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 1.5682 -8.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 -0.2424 -6.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 -0.9764 -5.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 -0.3075 -4.9168 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1992 -0.2666 -6.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5573 -1.5864 -6.4476 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0911 -2.3410 -5.3629 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4095 -3.6852 -5.7509 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7909 -4.4307 -4.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6780 -4.4608 -3.5689 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5438 -3.6662 -6.7799 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8607 -4.9809 -7.2485 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1304 -2.8152 -7.9919 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2781 -2.6699 -8.8459 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6018 -1.4379 -7.5706 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0047 -0.7717 -8.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0448 1.1155 -4.4109 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2766 1.1672 -3.0850 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1070 0.7711 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 2.6364 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 -1.6047 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 -0.9153 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4756 -1.4173 -2.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9674 0.3364 -0.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 1.1254 -1.4431 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6448 2.6033 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6329 3.1657 -0.1967 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0018 4.0720 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4930 5.3819 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7149 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-8.4657 1.0206 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5134 2.1098 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5313 0.3737 -2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8937 -3.3300 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1281 -3.9187 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -4.1781 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -5.8144 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 -5.0824 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 -6.0432 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9169 -6.7250 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8132 -3.8068 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5233 -5.1502 -2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9189 -4.3951 -3.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -2.4646 -3.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9434 -1.8877 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 -1.6260 -2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 56 57 1 0 0 0 0 30 31 1 0 0 0 0 67 68 1 0 0 0 0 46 45 1 0 0 0 0 10 9 1 0 0 0 0 9 8 2 0 0 0 0 8 7 1 0 0 0 0 7 41 2 0 0 0 0 61 62 1 0 0 0 0 41 11 1 0 0 0 0 11 10 2 0 0 0 0 55 54 1 0 0 0 0 11 12 1 0 0 0 0 6 5 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 24 23 1 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 4 3 1 0 0 0 0 24 25 1 0 0 0 0 23 18 2 0 0 0 0 18 17 1 0 0 0 0 38 25 1 0 0 0 0 38 17 1 0 0 0 0 58 67 1 0 0 0 0 67 65 1 0 0 0 0 65 63 1 0 0 0 0 63 60 1 0 0 0 0 55 56 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 15 39 1 0 0 0 0 39 38 1 0 0 0 0 25 26 1 0 0 0 0 54 49 2 0 0 0 0 42 43 1 0 0 0 0 43 45 1 0 0 0 0 4 42 1 0 0 0 0 43 44 2 0 0 0 0 3 74 1 0 0 0 0 74 75 1 0 0 0 0 74 73 1 0 0 0 0 73 72 1 0 0 0 0 72 42 2 0 0 0 0 49 48 1 0 0 0 0 6 7 1 0 0 0 0 69 56 1 0 0 0 0 69 48 1 0 0 0 0 60 59 1 0 0 0 0 59 58 1 0 0 0 0 76 85 1 0 0 0 0 85 83 1 0 0 0 0 83 81 1 0 0 0 0 81 78 1 0 0 0 0 78 77 1 0 0 0 0 77 76 1 0 0 0 0 81 82 1 0 0 0 0 83 84 1 0 0 0 0 85 86 1 0 0 0 0 63 64 1 0 0 0 0 79 80 1 0 0 0 0 65 66 1 0 0 0 0 39 40 1 0 0 0 0 48 47 1 0 0 0 0 18 19 1 0 0 0 0 47 46 1 0 0 0 0 19 21 1 0 0 0 0 46 70 1 0 0 0 0 21 22 1 0 0 0 0 70 69 1 0 0 0 0 19 20 2 0 0 0 0 27 36 1 0 0 0 0 70 71 1 0 0 0 0 36 34 1 0 0 0 0 49 50 1 0 0 0 0 34 32 1 0 0 0 0 50 52 1 0 0 0 0 32 29 1 0 0 0 0 52 53 1 0 0 0 0 29 28 1 0 0 0 0 50 51 2 0 0 0 0 28 27 1 0 0 0 0 38116 1 1 0 0 0 17 99 1 6 0 0 0 32 33 1 0 0 0 0 69142 1 1 0 0 0 34 35 1 0 0 0 0 48125 1 6 0 0 0 36 37 1 0 0 0 0 15 14 1 0 0 0 0 60 61 1 0 0 0 0 58 57 1 0 0 0 0 29 30 1 0 0 0 0 27 26 1 0 0 0 0 78 79 1 0 0 0 0 76 75 1 0 0 0 0 58131 1 6 0 0 0 63136 1 6 0 0 0 64137 1 0 0 0 0 65138 1 1 0 0 0 66139 1 0 0 0 0 67140 1 6 0 0 0 68141 1 0 0 0 0 61133 1 0 0 0 0 61134 1 0 0 0 0 60132 1 1 0 0 0 62135 1 0 0 0 0 54129 1 0 0 0 0 56130 1 6 0 0 0 47123 1 0 0 0 0 47124 1 0 0 0 0 46122 1 6 0 0 0 70143 1 1 0 0 0 6 93 1 0 0 0 0 1 87 1 0 0 0 0 1 88 1 0 0 0 0 2 89 1 0 0 0 0 5 92 1 0 0 0 0 4 91 1 1 0 0 0 3 90 1 1 0 0 0 74148 1 1 0 0 0 72147 1 0 0 0 0 27105 1 6 0 0 0 32110 1 1 0 0 0 33111 1 0 0 0 0 34112 1 6 0 0 0 35113 1 0 0 0 0 36114 1 1 0 0 0 37115 1 0 0 0 0 30107 1 0 0 0 0 30108 1 0 0 0 0 29106 1 6 0 0 0 31109 1 0 0 0 0 10 95 1 0 0 0 0 8 94 1 0 0 0 0 41121 1 0 0 0 0 23103 1 0 0 0 0 25104 1 1 0 0 0 16 97 1 0 0 0 0 16 98 1 0 0 0 0 15 96 1 1 0 0 0 39117 1 6 0 0 0 76149 1 6 0 0 0 81154 1 1 0 0 0 82155 1 0 0 0 0 83156 1 6 0 0 0 84157 1 0 0 0 0 85158 1 1 0 0 0 86159 1 0 0 0 0 79151 1 0 0 0 0 79152 1 0 0 0 0 78150 1 6 0 0 0 80153 1 0 0 0 0 40118 1 0 0 0 0 40119 1 0 0 0 0 40120 1 0 0 0 0 22100 1 0 0 0 0 22101 1 0 0 0 0 22102 1 0 0 0 0 71144 1 0 0 0 0 71145 1 0 0 0 0 71146 1 0 0 0 0 53126 1 0 0 0 0 53127 1 0 0 0 0 53128 1 0 0 0 0 M END > <DATABASE_ID> NP0042812 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])OC([H])=C(C(=O)OC([H])([H])[H])[C@@]3([H])C([H])([H])[C@@]([H])(OC(=O)C4=C([H])N=C([H])C(\C([H])=C(/[H])[C@@]5([H])C(=C([H])O[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])C([H])=C([H])[H])C(=O)O[C@]5([H])C([H])([H])[C@]6([H])C(=C([H])O[C@@]([H])(O[C@@]7([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]7([H])O[H])[C@]6([H])[C@@]5([H])C([H])([H])[H])C(=O)OC([H])([H])[H])=C4[H])[C@]([H])(C([H])([H])[H])[C@@]23[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C56H73NO29/c1-6-24-25(8-7-22-9-23(13-57-12-22)47(70)79-31-10-26-29(48(71)74-4)18-77-52(36(26)20(31)2)85-55-45(68)42(65)39(62)34(15-59)82-55)28(17-76-51(24)84-54-44(67)41(64)38(61)33(14-58)81-54)50(73)80-32-11-27-30(49(72)75-5)19-78-53(37(27)21(32)3)86-56-46(69)43(66)40(63)35(16-60)83-56/h6-9,12-13,17-21,24-27,31-46,51-56,58-69H,1,10-11,14-16H2,2-5H3/b8-7+/t20-,21-,24-,25+,26+,27+,31+,32+,33+,34+,35-,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46-,51-,52-,53-,54-,55-,56+/m0/s1 > <INCHI_KEY> ZXMUXZBNIGSMPE-LARCQIEYSA-N > <FORMULA> C56H73NO29 > <MOLECULAR_WEIGHT> 1224.178 > <EXACT_MASS> 1223.426825335 > <JCHEM_ACCEPTOR_COUNT> 26 > <JCHEM_ATOM_COUNT> 159 > <JCHEM_AVERAGE_POLARIZABILITY> 121.89176421107129 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 12 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,4aS,6R,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl 5-[(E)-2-[(2S,3S,4R)-5-({[(1S,4aS,6R,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridine-3-carboxylate > <ALOGPS_LOGP> -0.15 > <JCHEM_LOGP> -2.7632744556666706 > <ALOGPS_LOGS> -3.21 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.230151553929103 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.774812827494262 > <JCHEM_PKA_STRONGEST_BASIC> 3.033803862997798 > <JCHEM_POLAR_SURFACE_AREA> 443.92000000000013 > <JCHEM_REFRACTIVITY> 281.8878000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 22 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.60e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,4aS,6R,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl 5-[(E)-2-[(2S,3S,4R)-5-({[(1S,4aS,6R,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridine-3-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042812 (dipasperoside A)RDKit 3D 159167 0 0 0 0 0 0 0 0999 V2000 -0.6606 -1.6807 3.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -1.6024 2.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2542 -2.1225 1.3505 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9959 -1.0038 0.5669 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1241 0.1821 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 1.3947 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 2.6110 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 3.8288 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2327 5.0150 0.7506 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8006 4.9938 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 3.8424 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 3.9426 -1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9644 4.9846 -1.9564 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7137 2.7098 -2.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8294 2.6259 -3.0275 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4307 2.9529 -4.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1758 1.9485 -5.3779 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2241 1.0917 -6.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 1.7900 -7.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 2.9808 -7.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 0.9476 -7.6529 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 1.5682 -8.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 -0.2424 -6.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 -0.9764 -5.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 -0.3075 -4.9168 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1992 -0.2666 -6.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5573 -1.5864 -6.4476 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0911 -2.3410 -5.3629 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4095 -3.6852 -5.7509 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7909 -4.4307 -4.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6780 -4.4608 -3.5689 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5438 -3.6662 -6.7799 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8607 -4.9809 -7.2485 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1304 -2.8152 -7.9919 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2781 -2.6699 -8.8459 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6018 -1.4379 -7.5706 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0047 -0.7717 -8.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0448 1.1155 -4.4109 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2766 1.1672 -3.0850 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1070 0.7711 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 2.6364 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 -1.6047 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 -0.9153 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4756 -1.4173 -2.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9674 0.3364 -0.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 1.1254 -1.4431 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6448 2.6033 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6329 3.1657 -0.1967 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0018 4.0720 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4930 5.3819 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7149 5.8025 -0.7898 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7295 5.9866 1.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1049 7.1932 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9657 3.7357 2.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 2.5404 2.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4838 1.4840 1.6736 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1395 0.3417 2.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3500 -0.3124 3.2233 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5992 0.2419 4.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9365 0.0826 5.0035 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7784 1.3413 4.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0716 1.1862 5.3477 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6524 -1.1779 4.4841 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6377 -1.6440 5.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6063 -2.2631 4.2700 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2257 -3.5040 3.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6411 -1.8331 3.1640 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4311 -2.6051 3.2838 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2920 1.9356 0.4440 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3293 0.8979 -0.6948 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5268 1.1204 -1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 -2.8353 -1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -3.6706 -0.5669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 -3.0890 0.3913 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5698 -2.4463 -0.2905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 -3.4216 -0.8398 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2271 -4.0265 0.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0853 -5.0586 -0.2979 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7716 -5.7571 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4664 -6.9332 0.4852 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1255 -4.4788 -1.2767 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9074 -5.5484 -1.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 -3.6992 -2.3931 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3844 -2.9937 -3.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 -2.6988 -1.8144 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6912 -2.0896 -2.8973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 -2.1257 4.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -1.2937 4.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 -1.1437 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 -2.7285 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 -0.6420 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3967 -0.0001 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9857 1.5223 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 3.8958 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 5.9581 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6528 3.2697 -2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 2.9113 -4.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.9788 -4.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8281 2.4845 -6.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 1.9670 -9.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1989 0.8063 -8.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 2.3576 -8.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4984 -0.9022 -6.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7415 -0.8756 -4.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 -2.0737 -6.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5091 -4.1600 -6.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6122 -3.9259 -3.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0819 -5.4648 -4.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2421 -3.5792 -3.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4567 -3.2377 -6.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4782 -5.3872 -6.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3739 -3.3380 -8.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5257 -3.5776 -9.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4371 -0.8089 -7.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7098 0.0970 -8.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0128 1.6240 -4.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3949 0.5125 -3.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0233 1.3667 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 -0.2842 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5370 0.9204 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 1.7224 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0674 0.9021 -2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6002 2.7228 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7694 3.1536 -2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4125 3.7290 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8607 7.9572 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4562 7.5525 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 7.0090 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6166 4.3825 2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4652 1.2040 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 -0.1633 3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8427 -0.0179 6.0932 H 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4.9169 -6.7250 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8132 -3.8068 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5233 -5.1502 -2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9189 -4.3951 -3.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -2.4646 -3.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9434 -1.8877 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 -1.6260 -2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 56 57 1 0 30 31 1 0 67 68 1 0 46 45 1 0 10 9 1 0 9 8 2 0 8 7 1 0 7 41 2 0 61 62 1 0 41 11 1 0 11 10 2 0 55 54 1 0 11 12 1 0 6 5 2 0 12 13 2 0 12 14 1 0 24 23 1 0 1 2 2 3 2 3 1 0 4 5 1 0 4 3 1 0 24 25 1 0 23 18 2 0 18 17 1 0 38 25 1 0 38 17 1 0 58 67 1 0 67 65 1 0 65 63 1 0 63 60 1 0 55 56 1 0 17 16 1 0 16 15 1 0 15 39 1 0 39 38 1 0 25 26 1 0 54 49 2 0 42 43 1 0 43 45 1 0 4 42 1 0 43 44 2 0 3 74 1 0 74 75 1 0 74 73 1 0 73 72 1 0 72 42 2 0 49 48 1 0 6 7 1 0 69 56 1 0 69 48 1 0 60 59 1 0 59 58 1 0 76 85 1 0 85 83 1 0 83 81 1 0 81 78 1 0 78 77 1 0 77 76 1 0 81 82 1 0 83 84 1 0 85 86 1 0 63 64 1 0 79 80 1 0 65 66 1 0 39 40 1 0 48 47 1 0 18 19 1 0 47 46 1 0 19 21 1 0 46 70 1 0 21 22 1 0 70 69 1 0 19 20 2 0 27 36 1 0 70 71 1 0 36 34 1 0 49 50 1 0 34 32 1 0 50 52 1 0 32 29 1 0 52 53 1 0 29 28 1 0 50 51 2 0 28 27 1 0 38116 1 1 17 99 1 6 32 33 1 0 69142 1 1 34 35 1 0 48125 1 6 36 37 1 0 15 14 1 0 60 61 1 0 58 57 1 0 29 30 1 0 27 26 1 0 78 79 1 0 76 75 1 0 58131 1 6 63136 1 6 64137 1 0 65138 1 1 66139 1 0 67140 1 6 68141 1 0 61133 1 0 61134 1 0 60132 1 1 62135 1 0 54129 1 0 56130 1 6 47123 1 0 47124 1 0 46122 1 6 70143 1 1 6 93 1 0 1 87 1 0 1 88 1 0 2 89 1 0 5 92 1 0 4 91 1 1 3 90 1 1 74148 1 1 72147 1 0 27105 1 6 32110 1 1 33111 1 0 34112 1 6 35113 1 0 36114 1 1 37115 1 0 30107 1 0 30108 1 0 29106 1 6 31109 1 0 10 95 1 0 8 94 1 0 41121 1 0 23103 1 0 25104 1 1 16 97 1 0 16 98 1 0 15 96 1 1 39117 1 6 76149 1 6 81154 1 1 82155 1 0 83156 1 6 84157 1 0 85158 1 1 86159 1 0 79151 1 0 79152 1 0 78150 1 6 80153 1 0 40118 1 0 40119 1 0 40120 1 0 22100 1 0 22101 1 0 22102 1 0 71144 1 0 71145 1 0 71146 1 0 53126 1 0 53127 1 0 53128 1 0 M END PDB for NP0042812 (dipasperoside 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 -0.661 -1.681 3.762 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.359 -1.602 2.459 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.254 -2.123 1.351 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.996 -1.004 0.567 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.124 0.182 0.177 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.247 1.395 0.749 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.490 2.611 0.411 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.843 3.829 0.997 0.00 0.00 C+0 HETATM 9 N UNK 0 -0.233 5.015 0.751 0.00 0.00 N+0 HETATM 10 C UNK 0 0.801 4.994 -0.124 0.00 0.00 C+0 HETATM 11 C UNK 0 1.247 3.842 -0.754 0.00 0.00 C+0 HETATM 12 C UNK 0 2.397 3.943 -1.678 0.00 0.00 C+0 HETATM 13 O UNK 0 2.964 4.985 -1.956 0.00 0.00 O+0 HETATM 14 O UNK 0 2.714 2.710 -2.137 0.00 0.00 O+0 HETATM 15 C UNK 0 3.829 2.626 -3.027 0.00 0.00 C+0 HETATM 16 C UNK 0 3.431 2.953 -4.468 0.00 0.00 C+0 HETATM 17 C UNK 0 4.176 1.948 -5.378 0.00 0.00 C+0 HETATM 18 C UNK 0 3.224 1.092 -6.177 0.00 0.00 C+0 HETATM 19 C UNK 0 2.321 1.790 -7.133 0.00 0.00 C+0 HETATM 20 O UNK 0 2.421 2.981 -7.389 0.00 0.00 O+0 HETATM 21 O UNK 0 1.394 0.948 -7.653 0.00 0.00 O+0 HETATM 22 C UNK 0 0.498 1.568 -8.576 0.00 0.00 C+0 HETATM 23 C UNK 0 3.202 -0.242 -6.043 0.00 0.00 C+0 HETATM 24 O UNK 0 4.054 -0.976 -5.259 0.00 0.00 O+0 HETATM 25 C UNK 0 5.279 -0.308 -4.917 0.00 0.00 C+0 HETATM 26 O UNK 0 6.199 -0.267 -6.013 0.00 0.00 O+0 HETATM 27 C UNK 0 6.557 -1.586 -6.448 0.00 0.00 C+0 HETATM 28 O UNK 0 7.091 -2.341 -5.363 0.00 0.00 O+0 HETATM 29 C UNK 0 7.410 -3.685 -5.751 0.00 0.00 C+0 HETATM 30 C UNK 0 7.791 -4.431 -4.468 0.00 0.00 C+0 HETATM 31 O UNK 0 6.678 -4.461 -3.569 0.00 0.00 O+0 HETATM 32 C UNK 0 8.544 -3.666 -6.780 0.00 0.00 C+0 HETATM 33 O UNK 0 8.861 -4.981 -7.248 0.00 0.00 O+0 HETATM 34 C UNK 0 8.130 -2.815 -7.992 0.00 0.00 C+0 HETATM 35 O UNK 0 9.278 -2.670 -8.846 0.00 0.00 O+0 HETATM 36 C UNK 0 7.602 -1.438 -7.571 0.00 0.00 C+0 HETATM 37 O UNK 0 7.005 -0.772 -8.696 0.00 0.00 O+0 HETATM 38 C UNK 0 5.045 1.115 -4.411 0.00 0.00 C+0 HETATM 39 C UNK 0 4.277 1.167 -3.085 0.00 0.00 C+0 HETATM 40 C UNK 0 5.107 0.771 -1.869 0.00 0.00 C+0 HETATM 41 C UNK 0 0.588 2.636 -0.478 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.679 -1.605 -0.637 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.801 -0.915 -1.325 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.476 -1.417 -2.211 0.00 0.00 O+0 HETATM 45 O UNK 0 -3.967 0.336 -0.831 0.00 0.00 O+0 HETATM 46 C UNK 0 -5.007 1.125 -1.443 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.645 2.603 -1.234 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.633 3.166 -0.197 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.002 4.072 0.821 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.493 5.382 0.336 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.715 5.803 -0.790 0.00 0.00 O+0 HETATM 52 O UNK 0 -3.729 5.987 1.277 0.00 0.00 O+0 HETATM 53 C UNK 0 -3.105 7.193 0.835 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.966 3.736 2.119 0.00 0.00 C+0 HETATM 55 O UNK 0 -5.393 2.540 2.640 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.484 1.484 1.674 0.00 0.00 C+0 HETATM 57 O UNK 0 -6.139 0.342 2.228 0.00 0.00 O+0 HETATM 58 C UNK 0 -5.350 -0.312 3.223 0.00 0.00 C+0 HETATM 59 O UNK 0 -5.599 0.242 4.515 0.00 0.00 O+0 HETATM 60 C UNK 0 -6.936 0.083 5.003 0.00 0.00 C+0 HETATM 61 C UNK 0 -7.778 1.341 4.761 0.00 0.00 C+0 HETATM 62 O UNK 0 -9.072 1.186 5.348 0.00 0.00 O+0 HETATM 63 C UNK 0 -7.652 -1.178 4.484 0.00 0.00 C+0 HETATM 64 O UNK 0 -8.638 -1.644 5.415 0.00 0.00 O+0 HETATM 65 C UNK 0 -6.606 -2.263 4.270 0.00 0.00 C+0 HETATM 66 O UNK 0 -7.226 -3.504 3.901 0.00 0.00 O+0 HETATM 67 C UNK 0 -5.641 -1.833 3.164 0.00 0.00 C+0 HETATM 68 O UNK 0 -4.431 -2.605 3.284 0.00 0.00 O+0 HETATM 69 C UNK 0 -6.292 1.936 0.444 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.329 0.898 -0.695 0.00 0.00 C+0 HETATM 71 C UNK 0 -7.527 1.120 -1.621 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.377 -2.835 -1.081 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.422 -3.671 -0.567 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.519 -3.089 0.391 0.00 0.00 C+0 HETATM 75 O UNK 0 0.570 -2.446 -0.291 0.00 0.00 O+0 HETATM 76 C UNK 0 1.466 -3.422 -0.840 0.00 0.00 C+0 HETATM 77 O UNK 0 2.227 -4.027 0.203 0.00 0.00 O+0 HETATM 78 C UNK 0 3.085 -5.059 -0.298 0.00 0.00 C+0 HETATM 79 C UNK 0 3.772 -5.757 0.886 0.00 0.00 C+0 HETATM 80 O UNK 0 4.466 -6.933 0.485 0.00 0.00 O+0 HETATM 81 C UNK 0 4.125 -4.479 -1.277 0.00 0.00 C+0 HETATM 82 O UNK 0 4.907 -5.548 -1.821 0.00 0.00 O+0 HETATM 83 C UNK 0 3.418 -3.699 -2.393 0.00 0.00 C+0 HETATM 84 O UNK 0 4.384 -2.994 -3.194 0.00 0.00 O+0 HETATM 85 C UNK 0 2.412 -2.699 -1.814 0.00 0.00 C+0 HETATM 86 O UNK 0 1.691 -2.090 -2.897 0.00 0.00 O+0 HETATM 87 H UNK 0 -1.589 -2.126 4.111 0.00 0.00 H+0 HETATM 88 H UNK 0 0.020 -1.294 4.515 0.00 0.00 H+0 HETATM 89 H UNK 0 0.584 -1.144 2.164 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.045 -2.728 1.821 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.783 -0.642 1.243 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.397 -0.000 -0.608 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.986 1.522 1.539 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.661 3.896 1.710 0.00 0.00 H+0 HETATM 95 H UNK 0 1.272 5.958 -0.301 0.00 0.00 H+0 HETATM 96 H UNK 0 4.653 3.270 -2.690 0.00 0.00 H+0 HETATM 97 H UNK 0 2.342 2.911 -4.590 0.00 0.00 H+0 HETATM 98 H UNK 0 3.732 3.979 -4.710 0.00 0.00 H+0 HETATM 99 H UNK 0 4.828 2.485 -6.079 0.00 0.00 H+0 HETATM 100 H UNK 0 1.048 1.967 -9.435 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.199 0.806 -8.936 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.076 2.358 -8.082 0.00 0.00 H+0 HETATM 103 H UNK 0 2.498 -0.902 -6.538 0.00 0.00 H+0 HETATM 104 H UNK 0 5.742 -0.876 -4.104 0.00 0.00 H+0 HETATM 105 H UNK 0 5.657 -2.074 -6.843 0.00 0.00 H+0 HETATM 106 H UNK 0 6.509 -4.160 -6.163 0.00 0.00 H+0 HETATM 107 H UNK 0 8.612 -3.926 -3.949 0.00 0.00 H+0 HETATM 108 H UNK 0 8.082 -5.465 -4.672 0.00 0.00 H+0 HETATM 109 H UNK 0 6.242 -3.579 -3.631 0.00 0.00 H+0 HETATM 110 H UNK 0 9.457 -3.238 -6.346 0.00 0.00 H+0 HETATM 111 H UNK 0 9.478 -5.387 -6.614 0.00 0.00 H+0 HETATM 112 H UNK 0 7.374 -3.338 -8.591 0.00 0.00 H+0 HETATM 113 H UNK 0 9.526 -3.578 -9.105 0.00 0.00 H+0 HETATM 114 H UNK 0 8.437 -0.809 -7.239 0.00 0.00 H+0 HETATM 115 H UNK 0 6.710 0.097 -8.364 0.00 0.00 H+0 HETATM 116 H UNK 0 6.013 1.624 -4.295 0.00 0.00 H+0 HETATM 117 H UNK 0 3.395 0.513 -3.111 0.00 0.00 H+0 HETATM 118 H UNK 0 6.023 1.367 -1.799 0.00 0.00 H+0 HETATM 119 H UNK 0 5.393 -0.284 -1.913 0.00 0.00 H+0 HETATM 120 H UNK 0 4.537 0.920 -0.946 0.00 0.00 H+0 HETATM 121 H UNK 0 0.923 1.722 -0.957 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.067 0.902 -2.515 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.600 2.723 -0.925 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.769 3.154 -2.174 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.412 3.729 -0.728 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.861 7.957 0.630 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.456 7.553 1.639 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.489 7.009 -0.051 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.617 4.383 2.917 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.465 1.204 1.386 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.284 -0.163 3.019 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.843 -0.018 6.093 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.288 2.215 5.204 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.907 1.540 3.693 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.524 2.044 5.244 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.181 -0.986 3.542 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.187 -0.858 5.628 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.069 -2.470 5.204 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.006 -3.574 4.491 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.049 -2.090 2.178 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.731 -3.534 3.353 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.310 2.180 0.776 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.394 -0.120 -0.294 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.466 1.021 -1.066 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.513 2.110 -2.089 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.531 0.374 -2.422 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.894 -3.330 -1.898 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.128 -3.919 0.995 0.00 0.00 H+0 HETATM 149 H UNK 0 0.885 -4.178 -1.384 0.00 0.00 H+0 HETATM 150 H UNK 0 2.480 -5.814 -0.817 0.00 0.00 H+0 HETATM 151 H UNK 0 4.478 -5.082 1.382 0.00 0.00 H+0 HETATM 152 H UNK 0 3.028 -6.043 1.638 0.00 0.00 H+0 HETATM 153 H UNK 0 4.917 -6.725 -0.363 0.00 0.00 H+0 HETATM 154 H UNK 0 4.813 -3.807 -0.748 0.00 0.00 H+0 HETATM 155 H UNK 0 5.523 -5.150 -2.481 0.00 0.00 H+0 HETATM 156 H UNK 0 2.919 -4.395 -3.079 0.00 0.00 H+0 HETATM 157 H UNK 0 3.841 -2.465 -3.821 0.00 0.00 H+0 HETATM 158 H UNK 0 2.943 -1.888 -1.302 0.00 0.00 H+0 HETATM 159 H UNK 0 0.936 -1.626 -2.485 0.00 0.00 H+0 CONECT 1 2 87 88 CONECT 2 1 3 89 CONECT 3 2 4 74 90 CONECT 4 5 3 42 91 CONECT 5 6 4 92 CONECT 6 5 7 93 CONECT 7 8 41 6 CONECT 8 9 7 94 CONECT 9 10 8 CONECT 10 9 11 95 CONECT 11 41 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 16 39 14 96 CONECT 16 17 15 97 98 CONECT 17 18 38 16 99 CONECT 18 23 17 19 CONECT 19 18 21 20 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 100 101 102 CONECT 23 24 18 103 CONECT 24 23 25 CONECT 25 24 38 26 104 CONECT 26 25 27 CONECT 27 36 28 26 105 CONECT 28 29 27 CONECT 29 32 28 30 106 CONECT 30 31 29 107 108 CONECT 31 30 109 CONECT 32 34 29 33 110 CONECT 33 32 111 CONECT 34 36 32 35 112 CONECT 35 34 113 CONECT 36 27 34 37 114 CONECT 37 36 115 CONECT 38 25 17 39 116 CONECT 39 15 38 40 117 CONECT 40 39 118 119 120 CONECT 41 7 11 121 CONECT 42 43 4 72 CONECT 43 42 45 44 CONECT 44 43 CONECT 45 46 43 CONECT 46 45 47 70 122 CONECT 47 48 46 123 124 CONECT 48 49 69 47 125 CONECT 49 54 48 50 CONECT 50 49 52 51 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 126 127 128 CONECT 54 55 49 129 CONECT 55 54 56 CONECT 56 57 55 69 130 CONECT 57 56 58 CONECT 58 67 59 57 131 CONECT 59 60 58 CONECT 60 63 59 61 132 CONECT 61 62 60 133 134 CONECT 62 61 135 CONECT 63 65 60 64 136 CONECT 64 63 137 CONECT 65 67 63 66 138 CONECT 66 65 139 CONECT 67 68 58 65 140 CONECT 68 67 141 CONECT 69 56 48 70 142 CONECT 70 46 69 71 143 CONECT 71 70 144 145 146 CONECT 72 73 42 147 CONECT 73 74 72 CONECT 74 3 75 73 148 CONECT 75 74 76 CONECT 76 85 77 75 149 CONECT 77 78 76 CONECT 78 81 77 79 150 CONECT 79 80 78 151 152 CONECT 80 79 153 CONECT 81 83 78 82 154 CONECT 82 81 155 CONECT 83 85 81 84 156 CONECT 84 83 157 CONECT 85 76 83 86 158 CONECT 86 85 159 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 3 CONECT 91 4 CONECT 92 5 CONECT 93 6 CONECT 94 8 CONECT 95 10 CONECT 96 15 CONECT 97 16 CONECT 98 16 CONECT 99 17 CONECT 100 22 CONECT 101 22 CONECT 102 22 CONECT 103 23 CONECT 104 25 CONECT 105 27 CONECT 106 29 CONECT 107 30 CONECT 108 30 CONECT 109 31 CONECT 110 32 CONECT 111 33 CONECT 112 34 CONECT 113 35 CONECT 114 36 CONECT 115 37 CONECT 116 38 CONECT 117 39 CONECT 118 40 CONECT 119 40 CONECT 120 40 CONECT 121 41 CONECT 122 46 CONECT 123 47 CONECT 124 47 CONECT 125 48 CONECT 126 53 CONECT 127 53 CONECT 128 53 CONECT 129 54 CONECT 130 56 CONECT 131 58 CONECT 132 60 CONECT 133 61 CONECT 134 61 CONECT 135 62 CONECT 136 63 CONECT 137 64 CONECT 138 65 CONECT 139 66 CONECT 140 67 CONECT 141 68 CONECT 142 69 CONECT 143 70 CONECT 144 71 CONECT 145 71 CONECT 146 71 CONECT 147 72 CONECT 148 74 CONECT 149 76 CONECT 150 78 CONECT 151 79 CONECT 152 79 CONECT 153 80 CONECT 154 81 CONECT 155 82 CONECT 156 83 CONECT 157 84 CONECT 158 85 CONECT 159 86 MASTER 0 0 0 0 0 0 0 0 159 0 334 0 END SMILES for NP0042812 (dipasperoside A)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])OC([H])=C(C(=O)OC([H])([H])[H])[C@@]3([H])C([H])([H])[C@@]([H])(OC(=O)C4=C([H])N=C([H])C(\C([H])=C(/[H])[C@@]5([H])C(=C([H])O[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])C([H])=C([H])[H])C(=O)O[C@]5([H])C([H])([H])[C@]6([H])C(=C([H])O[C@@]([H])(O[C@@]7([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]7([H])O[H])[C@]6([H])[C@@]5([H])C([H])([H])[H])C(=O)OC([H])([H])[H])=C4[H])[C@]([H])(C([H])([H])[H])[C@@]23[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0042812 (dipasperoside A)InChI=1S/C56H73NO29/c1-6-24-25(8-7-22-9-23(13-57-12-22)47(70)79-31-10-26-29(48(71)74-4)18-77-52(36(26)20(31)2)85-55-45(68)42(65)39(62)34(15-59)82-55)28(17-76-51(24)84-54-44(67)41(64)38(61)33(14-58)81-54)50(73)80-32-11-27-30(49(72)75-5)19-78-53(37(27)21(32)3)86-56-46(69)43(66)40(63)35(16-60)83-56/h6-9,12-13,17-21,24-27,31-46,51-56,58-69H,1,10-11,14-16H2,2-5H3/b8-7+/t20-,21-,24-,25+,26+,27+,31+,32+,33+,34+,35-,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46-,51-,52-,53-,54-,55-,56+/m0/s1 3D Structure for NP0042812 (dipasperoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C56H73NO29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1224.1780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1223.42683 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,4aS,6R,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl 5-[(E)-2-[(2S,3S,4R)-5-({[(1S,4aS,6R,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridine-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,4aS,6R,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl 5-[(E)-2-[(2S,3S,4R)-5-({[(1S,4aS,6R,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridine-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])OC([H])=C(C(=O)OC([H])([H])[H])[C@@]3([H])C([H])([H])[C@@]([H])(OC(=O)C4=C([H])N=C([H])C(\C([H])=C(/[H])[C@@]5([H])C(=C([H])O[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])C([H])=C([H])[H])C(=O)O[C@]5([H])C([H])([H])[C@]6([H])C(=C([H])O[C@@]([H])(O[C@@]7([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]7([H])O[H])[C@]6([H])[C@@]5([H])C([H])([H])[H])C(=O)OC([H])([H])[H])=C4[H])[C@]([H])(C([H])([H])[H])[C@@]23[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C56H73NO29/c1-6-24-25(8-7-22-9-23(13-57-12-22)47(70)79-31-10-26-29(48(71)74-4)18-77-52(36(26)20(31)2)85-55-45(68)42(65)39(62)34(15-59)82-55)28(17-76-51(24)84-54-44(67)41(64)38(61)33(14-58)81-54)50(73)80-32-11-27-30(49(72)75-5)19-78-53(37(27)21(32)3)86-56-46(69)43(66)40(63)35(16-60)83-56/h6-9,12-13,17-21,24-27,31-46,51-56,58-69H,1,10-11,14-16H2,2-5H3/b8-7+/t20-,21-,24-,25+,26+,27+,31+,32+,33+,34+,35-,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46-,51-,52-,53-,54-,55-,56+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZXMUXZBNIGSMPE-LARCQIEYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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