Showing NP-Card for songaricalarin A (NP0043261)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:43:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043261 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | songaricalarin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | songaricalarin A is found in Ligularia songarica. It was first documented in 2013 (Wang, Q., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043261 (songaricalarin A)Mrv1652306212102433D 79 81 0 0 0 0 999 V2000 0.7009 2.8886 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 1.5542 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 0.7622 -2.6630 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2996 1.6337 -3.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1111 1.2296 -4.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 0.1982 -5.2952 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 2.2562 -5.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 2.3716 -7.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 1.4946 -7.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 3.4125 -8.0134 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2549 4.3237 -7.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 -0.4208 -2.4105 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9911 0.0797 -1.9936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1955 -1.4147 -1.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2182 -2.7300 -1.9810 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8683 -3.7484 -2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 -2.8109 -2.8661 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4523 -3.2968 -1.5171 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 -0.7707 -0.4328 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2363 -1.4000 0.9548 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1948 -2.3726 1.5522 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6721 -2.9752 2.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -1.6538 1.7827 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1801 -2.3907 1.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 -1.4915 1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 -3.6014 1.6367 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -0.1748 1.8814 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6673 -0.3904 2.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 0.4274 3.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 1.3342 4.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 0.0782 4.5549 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2908 0.2414 3.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -1.3352 5.1461 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8553 -1.4683 6.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 1.0314 0.9378 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9430 1.0585 0.3536 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 0.7102 -0.1249 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6782 3.4860 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 3.4254 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 0.3847 -3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 2.9386 -5.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1927 1.0466 -7.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 2.0843 -8.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1699 0.6987 -8.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 4.0489 -8.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 2.8882 -8.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7001 5.0061 -8.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 3.7472 -6.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 4.9339 -6.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 -0.9442 -3.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 0.9033 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 -1.6425 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 -3.3535 -2.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 -4.0097 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 -4.6715 -2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 -3.5445 -3.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 -1.9185 -3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8317 -0.7875 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 -1.9635 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 -3.1898 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -3.7403 3.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -2.2210 3.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 -3.4411 2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -2.0908 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2673 -0.9750 2.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 -0.7725 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -0.0152 2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 0.8050 5.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3156 -0.4949 2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 0.1164 4.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3187 1.2368 3.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 -2.0768 4.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9151 -1.5879 5.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 -0.7609 7.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8694 -1.2856 5.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 -2.4792 6.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 1.9830 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 0.9347 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 0.7682 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 12 3 1 0 0 0 0 35 36 1 0 0 0 0 3 2 1 0 0 0 0 27 28 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 31 33 1 0 0 0 0 21 23 1 0 0 0 0 31 32 1 0 0 0 0 21 22 1 0 0 0 0 29 31 1 0 0 0 0 19 58 1 6 0 0 0 14 15 1 0 0 0 0 33 34 1 0 0 0 0 15 16 1 6 0 0 0 15 18 1 0 0 0 0 17 15 1 0 0 0 0 18 17 1 0 0 0 0 37 35 1 0 0 0 0 35 27 1 0 0 0 0 27 20 1 0 0 0 0 23 24 1 0 0 0 0 20 19 1 0 0 0 0 24 26 2 0 0 0 0 29 30 2 0 0 0 0 24 25 1 0 0 0 0 2 1 2 3 0 0 0 4 5 1 0 0 0 0 37 2 1 0 0 0 0 5 7 1 0 0 0 0 3 4 1 0 0 0 0 7 8 2 0 0 0 0 19 14 1 0 0 0 0 8 10 1 0 0 0 0 12 13 1 0 0 0 0 5 6 2 0 0 0 0 14 12 1 0 0 0 0 8 9 1 0 0 0 0 37 79 1 1 0 0 0 10 11 1 0 0 0 0 28 29 1 0 0 0 0 31 68 1 1 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 14 52 1 1 0 0 0 12 50 1 6 0 0 0 3 40 1 6 0 0 0 35 77 1 1 0 0 0 27 67 1 1 0 0 0 20 59 1 6 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 13 51 1 0 0 0 0 36 78 1 0 0 0 0 21 60 1 6 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 7 41 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 M END 3D MOL for NP0043261 (songaricalarin A)RDKit 3D 79 81 0 0 0 0 0 0 0 0999 V2000 0.7009 2.8886 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 1.5542 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 0.7622 -2.6630 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2996 1.6337 -3.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1111 1.2296 -4.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 0.1982 -5.2952 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 2.2562 -5.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 2.3716 -7.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 1.4946 -7.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 3.4125 -8.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 4.3237 -7.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 -0.4208 -2.4105 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9911 0.0797 -1.9936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1955 -1.4147 -1.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2182 -2.7300 -1.9810 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8683 -3.7484 -2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 -2.8109 -2.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -3.2968 -1.5171 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 -0.7707 -0.4328 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2363 -1.4000 0.9548 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1948 -2.3726 1.5522 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6721 -2.9752 2.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -1.6538 1.7827 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1801 -2.3907 1.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 -1.4915 1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 -3.6014 1.6367 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -0.1748 1.8814 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6673 -0.3904 2.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 0.4274 3.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 1.3342 4.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 0.0782 4.5549 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2908 0.2414 3.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -1.3352 5.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 -1.4683 6.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 1.0314 0.9378 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9430 1.0585 0.3536 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 0.7102 -0.1249 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6782 3.4860 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 3.4254 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 0.3847 -3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 2.9386 -5.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1927 1.0466 -7.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 2.0843 -8.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1699 0.6987 -8.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 4.0489 -8.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 2.8882 -8.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7001 5.0061 -8.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 3.7472 -6.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 4.9339 -6.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 -0.9442 -3.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 0.9033 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 -1.6425 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 -3.3535 -2.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 -4.0097 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 -4.6715 -2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 -3.5445 -3.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 -1.9185 -3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8317 -0.7875 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 -1.9635 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 -3.1898 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -3.7403 3.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -2.2210 3.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 -3.4411 2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -2.0908 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2673 -0.9750 2.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 -0.7725 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -0.0152 2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 0.8050 5.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3156 -0.4949 2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 0.1164 4.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3187 1.2368 3.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 -2.0768 4.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9151 -1.5879 5.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 -0.7609 7.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8694 -1.2856 5.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 -2.4792 6.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 1.9830 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 0.9347 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 0.7682 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 12 3 1 0 35 36 1 0 3 2 1 0 27 28 1 0 19 37 1 0 20 21 1 0 31 33 1 0 21 23 1 0 31 32 1 0 21 22 1 0 29 31 1 0 19 58 1 6 14 15 1 0 33 34 1 0 15 16 1 6 15 18 1 0 17 15 1 0 18 17 1 0 37 35 1 0 35 27 1 0 27 20 1 0 23 24 1 0 20 19 1 0 24 26 2 0 29 30 2 0 24 25 1 0 2 1 2 3 4 5 1 0 37 2 1 0 5 7 1 0 3 4 1 0 7 8 2 0 19 14 1 0 8 10 1 0 12 13 1 0 5 6 2 0 14 12 1 0 8 9 1 0 37 79 1 1 10 11 1 0 28 29 1 0 31 68 1 1 33 72 1 0 33 73 1 0 34 74 1 0 34 75 1 0 34 76 1 0 32 69 1 0 32 70 1 0 32 71 1 0 14 52 1 1 12 50 1 6 3 40 1 6 35 77 1 1 27 67 1 1 20 59 1 6 1 38 1 0 1 39 1 0 13 51 1 0 36 78 1 0 21 60 1 6 22 61 1 0 22 62 1 0 22 63 1 0 16 53 1 0 16 54 1 0 16 55 1 0 17 56 1 0 17 57 1 0 25 64 1 0 25 65 1 0 25 66 1 0 7 41 1 0 10 45 1 0 10 46 1 0 9 42 1 0 9 43 1 0 9 44 1 0 11 47 1 0 11 48 1 0 11 49 1 0 M END 3D SDF for NP0043261 (songaricalarin A)Mrv1652306212102433D 79 81 0 0 0 0 999 V2000 0.7009 2.8886 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 1.5542 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 0.7622 -2.6630 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2996 1.6337 -3.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1111 1.2296 -4.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 0.1982 -5.2952 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 2.2562 -5.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 2.3716 -7.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 1.4946 -7.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 3.4125 -8.0134 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2549 4.3237 -7.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 -0.4208 -2.4105 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9911 0.0797 -1.9936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1955 -1.4147 -1.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2182 -2.7300 -1.9810 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8683 -3.7484 -2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 -2.8109 -2.8661 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4523 -3.2968 -1.5171 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 -0.7707 -0.4328 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2363 -1.4000 0.9548 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1948 -2.3726 1.5522 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6721 -2.9752 2.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -1.6538 1.7827 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1801 -2.3907 1.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 -1.4915 1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 -3.6014 1.6367 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -0.1748 1.8814 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6673 -0.3904 2.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 0.4274 3.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 1.3342 4.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 0.0782 4.5549 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2908 0.2414 3.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -1.3352 5.1461 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8553 -1.4683 6.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 1.0314 0.9378 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9430 1.0585 0.3536 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 0.7102 -0.1249 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6782 3.4860 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 3.4254 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 0.3847 -3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 2.9386 -5.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1927 1.0466 -7.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 2.0843 -8.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1699 0.6987 -8.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 4.0489 -8.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 2.8882 -8.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7001 5.0061 -8.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 3.7472 -6.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 4.9339 -6.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 -0.9442 -3.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 0.9033 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 -1.6425 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 -3.3535 -2.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 -4.0097 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 -4.6715 -2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 -3.5445 -3.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 -1.9185 -3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8317 -0.7875 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 -1.9635 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 -3.1898 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -3.7403 3.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -2.2210 3.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 -3.4411 2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -2.0908 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2673 -0.9750 2.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 -0.7725 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -0.0152 2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 0.8050 5.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3156 -0.4949 2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 0.1164 4.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3187 1.2368 3.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 -2.0768 4.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9151 -1.5879 5.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 -0.7609 7.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8694 -1.2856 5.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 -2.4792 6.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 1.9830 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 0.9347 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 0.7682 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 12 3 1 0 0 0 0 35 36 1 0 0 0 0 3 2 1 0 0 0 0 27 28 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 31 33 1 0 0 0 0 21 23 1 0 0 0 0 31 32 1 0 0 0 0 21 22 1 0 0 0 0 29 31 1 0 0 0 0 19 58 1 6 0 0 0 14 15 1 0 0 0 0 33 34 1 0 0 0 0 15 16 1 6 0 0 0 15 18 1 0 0 0 0 17 15 1 0 0 0 0 18 17 1 0 0 0 0 37 35 1 0 0 0 0 35 27 1 0 0 0 0 27 20 1 0 0 0 0 23 24 1 0 0 0 0 20 19 1 0 0 0 0 24 26 2 0 0 0 0 29 30 2 0 0 0 0 24 25 1 0 0 0 0 2 1 2 3 0 0 0 4 5 1 0 0 0 0 37 2 1 0 0 0 0 5 7 1 0 0 0 0 3 4 1 0 0 0 0 7 8 2 0 0 0 0 19 14 1 0 0 0 0 8 10 1 0 0 0 0 12 13 1 0 0 0 0 5 6 2 0 0 0 0 14 12 1 0 0 0 0 8 9 1 0 0 0 0 37 79 1 1 0 0 0 10 11 1 0 0 0 0 28 29 1 0 0 0 0 31 68 1 1 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 14 52 1 1 0 0 0 12 50 1 6 0 0 0 3 40 1 6 0 0 0 35 77 1 1 0 0 0 27 67 1 1 0 0 0 20 59 1 6 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 13 51 1 0 0 0 0 36 78 1 0 0 0 0 21 60 1 6 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 7 41 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 M END > <DATABASE_ID> NP0043261 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])([C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@]2([H])[C@]1([H])C(=C([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])[C@@]1(OC1([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H42O9/c1-9-13(3)11-18(30)36-25-15(5)19-21(22(24(25)32)28(8)12-34-28)20(16(6)35-17(7)29)26(23(19)31)37-27(33)14(4)10-2/h11,14,16,19-26,31-32H,5,9-10,12H2,1-4,6-8H3/b13-11+/t14-,16-,19+,20+,21+,22+,23+,24-,25+,26-,28-/m1/s1 > <INCHI_KEY> ABZABIRGUJABNL-QCFIBLSYSA-N > <FORMULA> C28H42O9 > <MOLECULAR_WEIGHT> 522.635 > <EXACT_MASS> 522.282882932 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 57.04259243788903 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,3S,3aR,5S,6R,7S,7aS)-1-[(1R)-1-(acetyloxy)ethyl]-3,6-dihydroxy-2-{[(2R)-2-methylbutanoyl]oxy}-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate > <ALOGPS_LOGP> 2.93 > <JCHEM_LOGP> 2.7161636419999997 > <ALOGPS_LOGS> -3.83 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.098708439552443 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.492453982788177 > <JCHEM_PKA_STRONGEST_BASIC> -3.3078795336161972 > <JCHEM_POLAR_SURFACE_AREA> 131.89000000000001 > <JCHEM_REFRACTIVITY> 134.23260000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.66e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,3S,3aR,5S,6R,7S,7aS)-1-[(1R)-1-(acetyloxy)ethyl]-3,6-dihydroxy-2-{[(2R)-2-methylbutanoyl]oxy}-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-octahydroinden-5-yl (2E)-3-methylpent-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043261 (songaricalarin A)RDKit 3D 79 81 0 0 0 0 0 0 0 0999 V2000 0.7009 2.8886 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 1.5542 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 0.7622 -2.6630 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2996 1.6337 -3.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1111 1.2296 -4.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 0.1982 -5.2952 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 2.2562 -5.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 2.3716 -7.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 1.4946 -7.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 3.4125 -8.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 4.3237 -7.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 -0.4208 -2.4105 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9911 0.0797 -1.9936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1955 -1.4147 -1.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2182 -2.7300 -1.9810 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8683 -3.7484 -2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 -2.8109 -2.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -3.2968 -1.5171 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 -0.7707 -0.4328 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2363 -1.4000 0.9548 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1948 -2.3726 1.5522 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6721 -2.9752 2.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -1.6538 1.7827 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1801 -2.3907 1.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 -1.4915 1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 -3.6014 1.6367 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -0.1748 1.8814 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6673 -0.3904 2.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 0.4274 3.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 1.3342 4.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 0.0782 4.5549 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2908 0.2414 3.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -1.3352 5.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 -1.4683 6.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 1.0314 0.9378 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9430 1.0585 0.3536 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 0.7102 -0.1249 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6782 3.4860 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 3.4254 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 0.3847 -3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 2.9386 -5.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1927 1.0466 -7.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 2.0843 -8.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1699 0.6987 -8.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 4.0489 -8.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 2.8882 -8.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7001 5.0061 -8.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 3.7472 -6.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 4.9339 -6.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 -0.9442 -3.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 0.9033 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 -1.6425 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 -3.3535 -2.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 -4.0097 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 -4.6715 -2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 -3.5445 -3.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 -1.9185 -3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8317 -0.7875 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 -1.9635 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 -3.1898 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -3.7403 3.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -2.2210 3.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 -3.4411 2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -2.0908 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2673 -0.9750 2.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 -0.7725 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -0.0152 2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 0.8050 5.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3156 -0.4949 2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 0.1164 4.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3187 1.2368 3.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 -2.0768 4.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9151 -1.5879 5.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 -0.7609 7.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8694 -1.2856 5.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 -2.4792 6.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 1.9830 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 0.9347 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 0.7682 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 12 3 1 0 35 36 1 0 3 2 1 0 27 28 1 0 19 37 1 0 20 21 1 0 31 33 1 0 21 23 1 0 31 32 1 0 21 22 1 0 29 31 1 0 19 58 1 6 14 15 1 0 33 34 1 0 15 16 1 6 15 18 1 0 17 15 1 0 18 17 1 0 37 35 1 0 35 27 1 0 27 20 1 0 23 24 1 0 20 19 1 0 24 26 2 0 29 30 2 0 24 25 1 0 2 1 2 3 4 5 1 0 37 2 1 0 5 7 1 0 3 4 1 0 7 8 2 0 19 14 1 0 8 10 1 0 12 13 1 0 5 6 2 0 14 12 1 0 8 9 1 0 37 79 1 1 10 11 1 0 28 29 1 0 31 68 1 1 33 72 1 0 33 73 1 0 34 74 1 0 34 75 1 0 34 76 1 0 32 69 1 0 32 70 1 0 32 71 1 0 14 52 1 1 12 50 1 6 3 40 1 6 35 77 1 1 27 67 1 1 20 59 1 6 1 38 1 0 1 39 1 0 13 51 1 0 36 78 1 0 21 60 1 6 22 61 1 0 22 62 1 0 22 63 1 0 16 53 1 0 16 54 1 0 16 55 1 0 17 56 1 0 17 57 1 0 25 64 1 0 25 65 1 0 25 66 1 0 7 41 1 0 10 45 1 0 10 46 1 0 9 42 1 0 9 43 1 0 9 44 1 0 11 47 1 0 11 48 1 0 11 49 1 0 M END PDB for NP0043261 (songaricalarin 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 0.701 2.889 -1.360 0.00 0.00 C+0 HETATM 2 C UNK 0 0.531 1.554 -1.385 0.00 0.00 C+0 HETATM 3 C UNK 0 0.272 0.762 -2.663 0.00 0.00 C+0 HETATM 4 O UNK 0 -0.300 1.634 -3.661 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.111 1.230 -4.944 0.00 0.00 C+0 HETATM 6 O UNK 0 0.433 0.198 -5.295 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.717 2.256 -5.828 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.535 2.372 -7.160 0.00 0.00 C+0 HETATM 9 C UNK 0 0.396 1.495 -7.963 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.244 3.413 -8.013 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.255 4.324 -7.326 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.702 -0.421 -2.410 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.991 0.080 -1.994 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.196 -1.415 -1.327 0.00 0.00 C+0 HETATM 15 C UNK 0 0.218 -2.730 -1.981 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.868 -3.748 -2.173 0.00 0.00 C+0 HETATM 17 C UNK 0 1.448 -2.811 -2.866 0.00 0.00 C+0 HETATM 18 O UNK 0 1.452 -3.297 -1.517 0.00 0.00 O+0 HETATM 19 C UNK 0 0.889 -0.771 -0.433 0.00 0.00 C+0 HETATM 20 C UNK 0 1.236 -1.400 0.955 0.00 0.00 C+0 HETATM 21 C UNK 0 0.195 -2.373 1.552 0.00 0.00 C+0 HETATM 22 C UNK 0 0.672 -2.975 2.875 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.034 -1.654 1.783 0.00 0.00 O+0 HETATM 24 C UNK 0 -2.180 -2.391 1.787 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.360 -1.492 1.995 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.251 -3.601 1.637 0.00 0.00 O+0 HETATM 27 C UNK 0 1.488 -0.175 1.881 0.00 0.00 C+0 HETATM 28 O UNK 0 2.667 -0.390 2.673 0.00 0.00 O+0 HETATM 29 C UNK 0 2.807 0.427 3.753 0.00 0.00 C+0 HETATM 30 O UNK 0 2.039 1.334 4.045 0.00 0.00 O+0 HETATM 31 C UNK 0 4.047 0.078 4.555 0.00 0.00 C+0 HETATM 32 C UNK 0 5.291 0.241 3.683 0.00 0.00 C+0 HETATM 33 C UNK 0 3.961 -1.335 5.146 0.00 0.00 C+0 HETATM 34 C UNK 0 2.855 -1.468 6.185 0.00 0.00 C+0 HETATM 35 C UNK 0 1.636 1.031 0.938 0.00 0.00 C+0 HETATM 36 O UNK 0 2.943 1.059 0.354 0.00 0.00 O+0 HETATM 37 C UNK 0 0.575 0.710 -0.125 0.00 0.00 C+0 HETATM 38 H UNK 0 0.678 3.486 -2.266 0.00 0.00 H+0 HETATM 39 H UNK 0 0.883 3.425 -0.434 0.00 0.00 H+0 HETATM 40 H UNK 0 1.242 0.385 -3.013 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.376 2.939 -5.301 0.00 0.00 H+0 HETATM 42 H UNK 0 1.193 1.047 -7.366 0.00 0.00 H+0 HETATM 43 H UNK 0 0.901 2.084 -8.737 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.170 0.699 -8.458 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.483 4.049 -8.483 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.765 2.888 -8.825 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.700 5.006 -8.058 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.067 3.747 -6.872 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.780 4.934 -6.551 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.901 -0.944 -3.352 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.142 0.903 -2.494 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.059 -1.643 -0.694 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.650 -3.353 -2.830 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.325 -4.010 -1.214 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.487 -4.672 -2.623 0.00 0.00 H+0 HETATM 56 H UNK 0 1.472 -3.545 -3.664 0.00 0.00 H+0 HETATM 57 H UNK 0 2.022 -1.919 -3.080 0.00 0.00 H+0 HETATM 58 H UNK 0 1.832 -0.788 -1.001 0.00 0.00 H+0 HETATM 59 H UNK 0 2.173 -1.964 0.839 0.00 0.00 H+0 HETATM 60 H UNK 0 0.029 -3.190 0.842 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.029 -3.740 3.224 0.00 0.00 H+0 HETATM 62 H UNK 0 0.718 -2.221 3.666 0.00 0.00 H+0 HETATM 63 H UNK 0 1.656 -3.441 2.768 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.274 -2.091 2.009 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.267 -0.975 2.954 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.425 -0.773 1.175 0.00 0.00 H+0 HETATM 67 H UNK 0 0.622 -0.015 2.538 0.00 0.00 H+0 HETATM 68 H UNK 0 4.115 0.805 5.375 0.00 0.00 H+0 HETATM 69 H UNK 0 5.316 -0.495 2.873 0.00 0.00 H+0 HETATM 70 H UNK 0 6.201 0.116 4.280 0.00 0.00 H+0 HETATM 71 H UNK 0 5.319 1.237 3.227 0.00 0.00 H+0 HETATM 72 H UNK 0 3.797 -2.077 4.355 0.00 0.00 H+0 HETATM 73 H UNK 0 4.915 -1.588 5.625 0.00 0.00 H+0 HETATM 74 H UNK 0 3.003 -0.761 7.007 0.00 0.00 H+0 HETATM 75 H UNK 0 1.869 -1.286 5.747 0.00 0.00 H+0 HETATM 76 H UNK 0 2.853 -2.479 6.605 0.00 0.00 H+0 HETATM 77 H UNK 0 1.466 1.983 1.449 0.00 0.00 H+0 HETATM 78 H UNK 0 3.580 0.935 1.079 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.422 0.768 0.339 0.00 0.00 H+0 CONECT 1 2 38 39 CONECT 2 3 1 37 CONECT 3 12 2 4 40 CONECT 4 5 3 CONECT 5 4 7 6 CONECT 6 5 CONECT 7 5 8 41 CONECT 8 7 10 9 CONECT 9 8 42 43 44 CONECT 10 8 11 45 46 CONECT 11 10 47 48 49 CONECT 12 3 13 14 50 CONECT 13 12 51 CONECT 14 15 19 12 52 CONECT 15 14 16 18 17 CONECT 16 15 53 54 55 CONECT 17 15 18 56 57 CONECT 18 15 17 CONECT 19 37 58 20 14 CONECT 20 21 27 19 59 CONECT 21 20 23 22 60 CONECT 22 21 61 62 63 CONECT 23 21 24 CONECT 24 23 26 25 CONECT 25 24 64 65 66 CONECT 26 24 CONECT 27 28 35 20 67 CONECT 28 27 29 CONECT 29 31 30 28 CONECT 30 29 CONECT 31 33 32 29 68 CONECT 32 31 69 70 71 CONECT 33 31 34 72 73 CONECT 34 33 74 75 76 CONECT 35 36 37 27 77 CONECT 36 35 78 CONECT 37 19 35 2 79 CONECT 38 1 CONECT 39 1 CONECT 40 3 CONECT 41 7 CONECT 42 9 CONECT 43 9 CONECT 44 9 CONECT 45 10 CONECT 46 10 CONECT 47 11 CONECT 48 11 CONECT 49 11 CONECT 50 12 CONECT 51 13 CONECT 52 14 CONECT 53 16 CONECT 54 16 CONECT 55 16 CONECT 56 17 CONECT 57 17 CONECT 58 19 CONECT 59 20 CONECT 60 21 CONECT 61 22 CONECT 62 22 CONECT 63 22 CONECT 64 25 CONECT 65 25 CONECT 66 25 CONECT 67 27 CONECT 68 31 CONECT 69 32 CONECT 70 32 CONECT 71 32 CONECT 72 33 CONECT 73 33 CONECT 74 34 CONECT 75 34 CONECT 76 34 CONECT 77 35 CONECT 78 36 CONECT 79 37 MASTER 0 0 0 0 0 0 0 0 79 0 162 0 END SMILES for NP0043261 (songaricalarin A)[H]O[C@]1([H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])([C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@]2([H])[C@]1([H])C(=C([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])[C@@]1(OC1([H])[H])C([H])([H])[H] INCHI for NP0043261 (songaricalarin A)InChI=1S/C28H42O9/c1-9-13(3)11-18(30)36-25-15(5)19-21(22(24(25)32)28(8)12-34-28)20(16(6)35-17(7)29)26(23(19)31)37-27(33)14(4)10-2/h11,14,16,19-26,31-32H,5,9-10,12H2,1-4,6-8H3/b13-11+/t14-,16-,19+,20+,21+,22+,23+,24-,25+,26-,28-/m1/s1 3D Structure for NP0043261 (songaricalarin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H42O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 522.6350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 522.28288 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,3S,3aR,5S,6R,7S,7aS)-1-[(1R)-1-(acetyloxy)ethyl]-3,6-dihydroxy-2-{[(2R)-2-methylbutanoyl]oxy}-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,3S,3aR,5S,6R,7S,7aS)-1-[(1R)-1-(acetyloxy)ethyl]-3,6-dihydroxy-2-{[(2R)-2-methylbutanoyl]oxy}-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-octahydroinden-5-yl (2E)-3-methylpent-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])([C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@]2([H])[C@]1([H])C(=C([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])[C@@]1(OC1([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H42O9/c1-9-13(3)11-18(30)36-25-15(5)19-21(22(24(25)32)28(8)12-34-28)20(16(6)35-17(7)29)26(23(19)31)37-27(33)14(4)10-2/h11,14,16,19-26,31-32H,5,9-10,12H2,1-4,6-8H3/b13-11+/t14-,16-,19+,20+,21+,22+,23+,24-,25+,26-,28-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ABZABIRGUJABNL-QCFIBLSYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|