Showing NP-Card for nervilifordizin A (NP0041561)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 23:26:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:16:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0041561 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | nervilifordizin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | nervilifordizin A is found in Nervilia fordii. It was first documented in 2012 (Zhang, L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0041561 (nervilifordizin A)Mrv1652306212101263D 76 80 0 0 0 0 999 V2000 3.1975 3.8142 7.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1281 2.4044 6.8862 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 1.9363 5.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 0.5432 5.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 -0.0640 4.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -1.4318 4.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 0.7179 3.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 0.1178 2.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -1.1043 2.8317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 1.0553 2.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 0.5835 1.0723 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1764 -0.3177 0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5143 -1.6559 0.4816 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 -2.5956 -0.3565 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0866 -3.9775 0.2521 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5767 -4.0052 1.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3157 -2.4888 -1.8147 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5157 -3.4127 -2.5739 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 -3.4154 -3.9843 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1057 -2.4664 -4.6144 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1004 -2.4194 -6.0279 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2278 -3.7623 -6.6784 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0598 -3.7293 -8.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 -4.8741 -6.0121 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1573 -6.1453 -6.5283 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4106 -4.8294 -4.4952 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2546 -5.8302 -3.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 -1.0169 -2.2817 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9785 -0.8204 -3.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 -0.0206 -1.2451 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4341 1.3107 -1.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7983 2.3756 2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 3.3822 1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9052 3.4269 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5607 4.3696 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 5.2665 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4792 6.1780 -0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4118 5.2515 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 6.1974 -0.8752 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 6.1973 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 4.3063 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 2.9374 3.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 2.1040 4.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 2.7173 5.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6038 4.3012 6.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 4.0157 7.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2191 4.2279 7.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8303 -0.0740 6.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 -1.7353 4.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 -0.1681 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 -2.4025 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 -4.1925 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 -4.7723 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 -3.1392 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 -2.8115 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8122 -3.2020 -4.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1303 -2.1091 -6.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 -1.6392 -6.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 -3.9768 -6.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 -4.6563 -8.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6441 -4.7874 -6.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 -6.8095 -5.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 -5.0963 -4.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 -5.7211 -2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1729 -0.7758 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8668 0.1263 -3.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 -0.0821 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8842 1.9213 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4967 2.7276 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6458 4.4080 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7817 6.7096 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 5.2508 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 6.9945 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 6.4152 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3232 4.2614 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5646 3.8014 5.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 19 26 1 0 0 0 0 26 24 1 0 0 0 0 24 22 1 0 0 0 0 43 44 2 0 0 0 0 7 5 2 0 0 0 0 5 4 1 0 0 0 0 4 3 2 0 0 0 0 44 3 1 0 0 0 0 22 21 1 0 0 0 0 7 43 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 12 30 1 0 0 0 0 7 8 1 0 0 0 0 43 42 1 0 0 0 0 42 32 1 0 0 0 0 32 10 2 0 0 0 0 10 8 1 0 0 0 0 30 28 1 0 0 0 0 8 9 2 0 0 0 0 3 2 1 0 0 0 0 28 17 1 0 0 0 0 5 6 1 0 0 0 0 17 14 1 0 0 0 0 32 33 1 0 0 0 0 14 13 1 0 0 0 0 33 41 2 0 0 0 0 13 12 1 0 0 0 0 41 38 1 0 0 0 0 38 36 2 0 0 0 0 17 18 1 0 0 0 0 36 35 1 0 0 0 0 28 29 1 0 0 0 0 35 34 2 0 0 0 0 34 33 1 0 0 0 0 30 31 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 26 27 1 0 0 0 0 39 40 1 0 0 0 0 10 11 1 0 0 0 0 15 16 1 0 0 0 0 19 18 1 0 0 0 0 12 11 1 0 0 0 0 14 15 1 0 0 0 0 19 56 1 1 0 0 0 22 59 1 6 0 0 0 23 60 1 0 0 0 0 24 61 1 1 0 0 0 25 62 1 0 0 0 0 26 63 1 6 0 0 0 27 64 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 12 50 1 6 0 0 0 17 55 1 1 0 0 0 28 65 1 6 0 0 0 29 66 1 0 0 0 0 30 67 1 1 0 0 0 31 68 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 14 51 1 6 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 44 76 1 0 0 0 0 4 48 1 0 0 0 0 6 49 1 0 0 0 0 41 75 1 0 0 0 0 35 70 1 0 0 0 0 34 69 1 0 0 0 0 37 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 16 54 1 0 0 0 0 M END 3D MOL for NP0041561 (nervilifordizin A)RDKit 3D 76 80 0 0 0 0 0 0 0 0999 V2000 3.1975 3.8142 7.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1281 2.4044 6.8862 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 1.9363 5.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 0.5432 5.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 -0.0640 4.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -1.4318 4.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 0.7179 3.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 0.1178 2.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -1.1043 2.8317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 1.0553 2.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 0.5835 1.0723 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1764 -0.3177 0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5143 -1.6559 0.4816 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 -2.5956 -0.3565 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0866 -3.9775 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5767 -4.0052 1.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3157 -2.4888 -1.8147 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5157 -3.4127 -2.5739 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 -3.4154 -3.9843 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1057 -2.4664 -4.6144 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1004 -2.4194 -6.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 -3.7623 -6.6784 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0598 -3.7293 -8.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 -4.8741 -6.0121 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1573 -6.1453 -6.5283 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4106 -4.8294 -4.4952 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2546 -5.8302 -3.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 -1.0169 -2.2817 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9785 -0.8204 -3.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 -0.0206 -1.2451 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4341 1.3107 -1.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7983 2.3756 2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 3.3822 1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9052 3.4269 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5607 4.3696 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 5.2665 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4792 6.1780 -0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4118 5.2515 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 6.1974 -0.8752 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 6.1973 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 4.3063 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 2.9374 3.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 2.1040 4.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 2.7173 5.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6038 4.3012 6.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 4.0157 7.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2191 4.2279 7.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8303 -0.0740 6.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 -1.7353 4.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 -0.1681 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 -2.4025 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 -4.1925 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 -4.7723 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 -3.1392 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 -2.8115 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8122 -3.2020 -4.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1303 -2.1091 -6.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 -1.6392 -6.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 -3.9768 -6.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 -4.6563 -8.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6441 -4.7874 -6.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 -6.8095 -5.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 -5.0963 -4.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 -5.7211 -2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1729 -0.7758 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8668 0.1263 -3.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 -0.0821 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8842 1.9213 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4967 2.7276 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6458 4.4080 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7817 6.7096 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 5.2508 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 6.9945 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 6.4152 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3232 4.2614 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5646 3.8014 5.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 19 26 1 0 26 24 1 0 24 22 1 0 43 44 2 0 7 5 2 0 5 4 1 0 4 3 2 0 44 3 1 0 22 21 1 0 7 43 1 0 21 20 1 0 20 19 1 0 22 23 1 0 24 25 1 0 12 30 1 0 7 8 1 0 43 42 1 0 42 32 1 0 32 10 2 0 10 8 1 0 30 28 1 0 8 9 2 0 3 2 1 0 28 17 1 0 5 6 1 0 17 14 1 0 32 33 1 0 14 13 1 0 33 41 2 0 13 12 1 0 41 38 1 0 38 36 2 0 17 18 1 0 36 35 1 0 28 29 1 0 35 34 2 0 34 33 1 0 30 31 1 0 36 37 1 0 38 39 1 0 26 27 1 0 39 40 1 0 10 11 1 0 15 16 1 0 19 18 1 0 12 11 1 0 14 15 1 0 19 56 1 1 22 59 1 6 23 60 1 0 24 61 1 1 25 62 1 0 26 63 1 6 27 64 1 0 21 57 1 0 21 58 1 0 12 50 1 6 17 55 1 1 28 65 1 6 29 66 1 0 30 67 1 1 31 68 1 0 15 52 1 0 15 53 1 0 14 51 1 6 1 45 1 0 1 46 1 0 1 47 1 0 44 76 1 0 4 48 1 0 6 49 1 0 41 75 1 0 35 70 1 0 34 69 1 0 37 71 1 0 40 72 1 0 40 73 1 0 40 74 1 0 16 54 1 0 M END 3D SDF for NP0041561 (nervilifordizin A)Mrv1652306212101263D 76 80 0 0 0 0 999 V2000 3.1975 3.8142 7.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1281 2.4044 6.8862 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 1.9363 5.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 0.5432 5.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 -0.0640 4.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -1.4318 4.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 0.7179 3.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 0.1178 2.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -1.1043 2.8317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 1.0553 2.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 0.5835 1.0723 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1764 -0.3177 0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5143 -1.6559 0.4816 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 -2.5956 -0.3565 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0866 -3.9775 0.2521 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5767 -4.0052 1.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3157 -2.4888 -1.8147 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5157 -3.4127 -2.5739 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 -3.4154 -3.9843 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1057 -2.4664 -4.6144 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1004 -2.4194 -6.0279 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2278 -3.7623 -6.6784 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0598 -3.7293 -8.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 -4.8741 -6.0121 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1573 -6.1453 -6.5283 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4106 -4.8294 -4.4952 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2546 -5.8302 -3.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 -1.0169 -2.2817 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9785 -0.8204 -3.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 -0.0206 -1.2451 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4341 1.3107 -1.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7983 2.3756 2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 3.3822 1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9052 3.4269 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5607 4.3696 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 5.2665 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4792 6.1780 -0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4118 5.2515 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 6.1974 -0.8752 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 6.1973 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 4.3063 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 2.9374 3.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 2.1040 4.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 2.7173 5.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6038 4.3012 6.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 4.0157 7.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2191 4.2279 7.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8303 -0.0740 6.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 -1.7353 4.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 -0.1681 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 -2.4025 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 -4.1925 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 -4.7723 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 -3.1392 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 -2.8115 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8122 -3.2020 -4.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1303 -2.1091 -6.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 -1.6392 -6.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 -3.9768 -6.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 -4.6563 -8.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6441 -4.7874 -6.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 -6.8095 -5.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 -5.0963 -4.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 -5.7211 -2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1729 -0.7758 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8668 0.1263 -3.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 -0.0821 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8842 1.9213 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4967 2.7276 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6458 4.4080 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7817 6.7096 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 5.2508 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 6.9945 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 6.4152 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3232 4.2614 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5646 3.8014 5.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 19 26 1 0 0 0 0 26 24 1 0 0 0 0 24 22 1 0 0 0 0 43 44 2 0 0 0 0 7 5 2 0 0 0 0 5 4 1 0 0 0 0 4 3 2 0 0 0 0 44 3 1 0 0 0 0 22 21 1 0 0 0 0 7 43 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 12 30 1 0 0 0 0 7 8 1 0 0 0 0 43 42 1 0 0 0 0 42 32 1 0 0 0 0 32 10 2 0 0 0 0 10 8 1 0 0 0 0 30 28 1 0 0 0 0 8 9 2 0 0 0 0 3 2 1 0 0 0 0 28 17 1 0 0 0 0 5 6 1 0 0 0 0 17 14 1 0 0 0 0 32 33 1 0 0 0 0 14 13 1 0 0 0 0 33 41 2 0 0 0 0 13 12 1 0 0 0 0 41 38 1 0 0 0 0 38 36 2 0 0 0 0 17 18 1 0 0 0 0 36 35 1 0 0 0 0 28 29 1 0 0 0 0 35 34 2 0 0 0 0 34 33 1 0 0 0 0 30 31 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 26 27 1 0 0 0 0 39 40 1 0 0 0 0 10 11 1 0 0 0 0 15 16 1 0 0 0 0 19 18 1 0 0 0 0 12 11 1 0 0 0 0 14 15 1 0 0 0 0 19 56 1 1 0 0 0 22 59 1 6 0 0 0 23 60 1 0 0 0 0 24 61 1 1 0 0 0 25 62 1 0 0 0 0 26 63 1 6 0 0 0 27 64 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 12 50 1 6 0 0 0 17 55 1 1 0 0 0 28 65 1 6 0 0 0 29 66 1 0 0 0 0 30 67 1 1 0 0 0 31 68 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 14 51 1 6 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 44 76 1 0 0 0 0 4 48 1 0 0 0 0 6 49 1 0 0 0 0 41 75 1 0 0 0 0 35 70 1 0 0 0 0 34 69 1 0 0 0 0 37 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 16 54 1 0 0 0 0 M END > <DATABASE_ID> NP0041561 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C1=C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[C@@]3([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(OC([H])([H])[H])C([H])=C2O1 > <INCHI_IDENTIFIER> InChI=1S/C28H32O16/c1-38-11-6-13(31)18-16(7-11)41-24(10-3-4-12(30)15(5-10)39-2)26(20(18)34)44-28-23(37)21(35)25(17(8-29)42-28)43-27-22(36)19(33)14(32)9-40-27/h3-7,14,17,19,21-23,25,27-33,35-37H,8-9H2,1-2H3/t14-,17-,19+,21-,22-,23-,25-,27+,28+/m0/s1 > <INCHI_KEY> DYNBQIOQPQJIMA-DCOZCXBNSA-N > <FORMULA> C28H32O16 > <MOLECULAR_WEIGHT> 624.548 > <EXACT_MASS> 624.16903495 > <JCHEM_ACCEPTOR_COUNT> 16 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 61.32081259577579 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one > <ALOGPS_LOGP> -0.05 > <JCHEM_LOGP> -0.9935478876666657 > <ALOGPS_LOGS> -2.39 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.027970462157109 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.144629791459154 > <JCHEM_PKA_STRONGEST_BASIC> -2.9813868865087123 > <JCHEM_POLAR_SURFACE_AREA> 243.51999999999995 > <JCHEM_REFRACTIVITY> 144.6909 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.55e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0041561 (nervilifordizin A)RDKit 3D 76 80 0 0 0 0 0 0 0 0999 V2000 3.1975 3.8142 7.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1281 2.4044 6.8862 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 1.9363 5.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 0.5432 5.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 -0.0640 4.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -1.4318 4.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 0.7179 3.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 0.1178 2.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -1.1043 2.8317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 1.0553 2.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 0.5835 1.0723 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1764 -0.3177 0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5143 -1.6559 0.4816 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 -2.5956 -0.3565 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0866 -3.9775 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5767 -4.0052 1.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3157 -2.4888 -1.8147 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5157 -3.4127 -2.5739 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 -3.4154 -3.9843 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1057 -2.4664 -4.6144 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1004 -2.4194 -6.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 -3.7623 -6.6784 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0598 -3.7293 -8.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 -4.8741 -6.0121 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1573 -6.1453 -6.5283 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4106 -4.8294 -4.4952 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2546 -5.8302 -3.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 -1.0169 -2.2817 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9785 -0.8204 -3.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 -0.0206 -1.2451 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4341 1.3107 -1.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7983 2.3756 2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 3.3822 1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9052 3.4269 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5607 4.3696 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 5.2665 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4792 6.1780 -0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4118 5.2515 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 6.1974 -0.8752 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 6.1973 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 4.3063 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 2.9374 3.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 2.1040 4.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 2.7173 5.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6038 4.3012 6.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 4.0157 7.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2191 4.2279 7.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8303 -0.0740 6.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 -1.7353 4.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 -0.1681 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 -2.4025 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 -4.1925 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 -4.7723 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 -3.1392 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 -2.8115 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8122 -3.2020 -4.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1303 -2.1091 -6.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 -1.6392 -6.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 -3.9768 -6.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 -4.6563 -8.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6441 -4.7874 -6.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 -6.8095 -5.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 -5.0963 -4.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 -5.7211 -2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1729 -0.7758 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8668 0.1263 -3.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 -0.0821 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8842 1.9213 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4967 2.7276 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6458 4.4080 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7817 6.7096 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 5.2508 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 6.9945 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 6.4152 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3232 4.2614 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5646 3.8014 5.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 19 26 1 0 26 24 1 0 24 22 1 0 43 44 2 0 7 5 2 0 5 4 1 0 4 3 2 0 44 3 1 0 22 21 1 0 7 43 1 0 21 20 1 0 20 19 1 0 22 23 1 0 24 25 1 0 12 30 1 0 7 8 1 0 43 42 1 0 42 32 1 0 32 10 2 0 10 8 1 0 30 28 1 0 8 9 2 0 3 2 1 0 28 17 1 0 5 6 1 0 17 14 1 0 32 33 1 0 14 13 1 0 33 41 2 0 13 12 1 0 41 38 1 0 38 36 2 0 17 18 1 0 36 35 1 0 28 29 1 0 35 34 2 0 34 33 1 0 30 31 1 0 36 37 1 0 38 39 1 0 26 27 1 0 39 40 1 0 10 11 1 0 15 16 1 0 19 18 1 0 12 11 1 0 14 15 1 0 19 56 1 1 22 59 1 6 23 60 1 0 24 61 1 1 25 62 1 0 26 63 1 6 27 64 1 0 21 57 1 0 21 58 1 0 12 50 1 6 17 55 1 1 28 65 1 6 29 66 1 0 30 67 1 1 31 68 1 0 15 52 1 0 15 53 1 0 14 51 1 6 1 45 1 0 1 46 1 0 1 47 1 0 44 76 1 0 4 48 1 0 6 49 1 0 41 75 1 0 35 70 1 0 34 69 1 0 37 71 1 0 40 72 1 0 40 73 1 0 40 74 1 0 16 54 1 0 M END PDB for NP0041561 (nervilifordizin 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 3.197 3.814 7.060 0.00 0.00 C+0 HETATM 2 O UNK 0 3.128 2.404 6.886 0.00 0.00 O+0 HETATM 3 C UNK 0 2.302 1.936 5.902 0.00 0.00 C+0 HETATM 4 C UNK 0 2.244 0.543 5.802 0.00 0.00 C+0 HETATM 5 C UNK 0 1.439 -0.064 4.841 0.00 0.00 C+0 HETATM 6 O UNK 0 1.443 -1.432 4.813 0.00 0.00 O+0 HETATM 7 C UNK 0 0.681 0.718 3.966 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.180 0.118 2.936 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.235 -1.104 2.832 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.941 1.055 2.057 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.796 0.584 1.072 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.176 -0.318 0.145 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.514 -1.656 0.482 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.833 -2.596 -0.357 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.087 -3.978 0.252 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.577 -4.005 1.589 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.316 -2.489 -1.815 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.516 -3.413 -2.574 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.754 -3.415 -3.984 0.00 0.00 C+0 HETATM 20 O UNK 0 0.106 -2.466 -4.614 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.100 -2.419 -6.028 0.00 0.00 C+0 HETATM 22 C UNK 0 0.228 -3.762 -6.678 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.060 -3.729 -8.076 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.584 -4.874 -6.012 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.157 -6.145 -6.528 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.411 -4.829 -4.495 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.255 -5.830 -3.903 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.213 -1.017 -2.282 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.978 -0.820 -3.487 0.00 0.00 O+0 HETATM 30 C UNK 0 -1.755 -0.021 -1.245 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.434 1.311 -1.685 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.798 2.376 2.283 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.503 3.382 1.467 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.905 3.427 1.434 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.561 4.370 0.644 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.811 5.266 -0.104 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.479 6.178 -0.875 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.412 5.252 -0.084 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.813 6.197 -0.875 0.00 0.00 O+0 HETATM 40 C UNK 0 0.610 6.197 -0.908 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.761 4.306 0.709 0.00 0.00 C+0 HETATM 42 O UNK 0 0.033 2.937 3.234 0.00 0.00 O+0 HETATM 43 C UNK 0 0.740 2.104 4.061 0.00 0.00 C+0 HETATM 44 C UNK 0 1.547 2.717 5.026 0.00 0.00 C+0 HETATM 45 H UNK 0 3.604 4.301 6.168 0.00 0.00 H+0 HETATM 46 H UNK 0 3.881 4.016 7.890 0.00 0.00 H+0 HETATM 47 H UNK 0 2.219 4.228 7.326 0.00 0.00 H+0 HETATM 48 H UNK 0 2.830 -0.074 6.479 0.00 0.00 H+0 HETATM 49 H UNK 0 0.835 -1.735 4.102 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.087 -0.168 0.134 0.00 0.00 H+0 HETATM 51 H UNK 0 0.248 -2.402 -0.294 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.159 -4.192 0.309 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.594 -4.772 -0.315 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.811 -3.139 1.988 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.363 -2.812 -1.884 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.812 -3.202 -4.184 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.130 -2.109 -6.245 0.00 0.00 H+0 HETATM 58 H UNK 0 0.549 -1.639 -6.441 0.00 0.00 H+0 HETATM 59 H UNK 0 1.298 -3.977 -6.570 0.00 0.00 H+0 HETATM 60 H UNK 0 0.030 -4.656 -8.377 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.644 -4.787 -6.282 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.580 -6.809 -5.947 0.00 0.00 H+0 HETATM 63 H UNK 0 0.620 -5.096 -4.230 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.145 -5.721 -2.938 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.173 -0.776 -2.533 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.867 0.126 -3.707 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.851 -0.082 -1.221 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.884 1.921 -1.069 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.497 2.728 2.022 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.646 4.408 0.614 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.782 6.710 -1.306 0.00 0.00 H+0 HETATM 72 H UNK 0 0.996 5.251 -1.301 0.00 0.00 H+0 HETATM 73 H UNK 0 0.928 6.995 -1.587 0.00 0.00 H+0 HETATM 74 H UNK 0 1.027 6.415 0.081 0.00 0.00 H+0 HETATM 75 H UNK 0 0.323 4.261 0.752 0.00 0.00 H+0 HETATM 76 H UNK 0 1.565 3.801 5.070 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 1 3 CONECT 3 4 44 2 CONECT 4 5 3 48 CONECT 5 7 4 6 CONECT 6 5 49 CONECT 7 5 43 8 CONECT 8 7 10 9 CONECT 9 8 CONECT 10 32 8 11 CONECT 11 10 12 CONECT 12 30 13 11 50 CONECT 13 14 12 CONECT 14 17 13 15 51 CONECT 15 16 14 52 53 CONECT 16 15 54 CONECT 17 28 14 18 55 CONECT 18 17 19 CONECT 19 26 20 18 56 CONECT 20 21 19 CONECT 21 22 20 57 58 CONECT 22 24 21 23 59 CONECT 23 22 60 CONECT 24 26 22 25 61 CONECT 25 24 62 CONECT 26 19 24 27 63 CONECT 27 26 64 CONECT 28 30 17 29 65 CONECT 29 28 66 CONECT 30 12 28 31 67 CONECT 31 30 68 CONECT 32 42 10 33 CONECT 33 32 41 34 CONECT 34 35 33 69 CONECT 35 36 34 70 CONECT 36 38 35 37 CONECT 37 36 71 CONECT 38 41 36 39 CONECT 39 38 40 CONECT 40 39 72 73 74 CONECT 41 33 38 75 CONECT 42 43 32 CONECT 43 44 7 42 CONECT 44 43 3 76 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 4 CONECT 49 6 CONECT 50 12 CONECT 51 14 CONECT 52 15 CONECT 53 15 CONECT 54 16 CONECT 55 17 CONECT 56 19 CONECT 57 21 CONECT 58 21 CONECT 59 22 CONECT 60 23 CONECT 61 24 CONECT 62 25 CONECT 63 26 CONECT 64 27 CONECT 65 28 CONECT 66 29 CONECT 67 30 CONECT 68 31 CONECT 69 34 CONECT 70 35 CONECT 71 37 CONECT 72 40 CONECT 73 40 CONECT 74 40 CONECT 75 41 CONECT 76 44 MASTER 0 0 0 0 0 0 0 0 76 0 160 0 END SMILES for NP0041561 (nervilifordizin A)[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C1=C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[C@@]3([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(OC([H])([H])[H])C([H])=C2O1 INCHI for NP0041561 (nervilifordizin A)InChI=1S/C28H32O16/c1-38-11-6-13(31)18-16(7-11)41-24(10-3-4-12(30)15(5-10)39-2)26(20(18)34)44-28-23(37)21(35)25(17(8-29)42-28)43-27-22(36)19(33)14(32)9-40-27/h3-7,14,17,19,21-23,25,27-33,35-37H,8-9H2,1-2H3/t14-,17-,19+,21-,22-,23-,25-,27+,28+/m0/s1 3D Structure for NP0041561 (nervilifordizin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H32O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 624.5480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 624.16903 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C1=C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[C@@]3([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(OC([H])([H])[H])C([H])=C2O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H32O16/c1-38-11-6-13(31)18-16(7-11)41-24(10-3-4-12(30)15(5-10)39-2)26(20(18)34)44-28-23(37)21(35)25(17(8-29)42-28)43-27-22(36)19(33)14(32)9-40-27/h3-7,14,17,19,21-23,25,27-33,35-37H,8-9H2,1-2H3/t14-,17-,19+,21-,22-,23-,25-,27+,28+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DYNBQIOQPQJIMA-DCOZCXBNSA-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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