Showing NP-Card for antiaroside K (NP0043693)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 01:01:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043693 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | antiaroside K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | antiaroside K is found in Antiaris toxicaria. It was first documented in 2013 (Liu, Q., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043693 (antiaroside K)Mrv1652306212103013D 82 87 0 0 0 0 999 V2000 -0.0318 5.4689 3.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 4.8007 3.3183 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4562 4.2888 1.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7605 4.1798 1.4147 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8114 3.0891 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 3.3568 -0.7814 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8219 2.3854 -1.7873 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3541 0.9378 -1.5815 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8033 0.7827 -1.6218 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3440 1.1550 -3.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 0.8944 -4.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -0.7262 -1.3813 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9982 -1.1232 -1.8669 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2279 -2.6330 -1.7393 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5145 -2.9617 -2.2653 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 -3.1549 -0.2750 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3566 -2.7534 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 -4.7196 -0.3093 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3378 -5.5079 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -5.8414 1.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 -6.6489 2.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -7.1180 3.9235 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 -6.8036 2.2565 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6948 -6.1018 1.0133 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5679 -4.9046 -0.6527 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2944 -3.6161 -0.2559 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2366 -2.6609 0.3449 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2410 -2.8988 1.7577 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 -1.1654 0.0951 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1019 -0.1885 1.0566 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3767 1.2487 0.8570 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1643 1.7521 -0.5857 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2567 1.7917 -0.8008 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6739 3.2012 -0.7669 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8297 3.8812 2.4811 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1322 3.6951 1.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 5.0108 3.5137 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9036 5.9660 3.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 5.7563 3.6345 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4384 6.3160 4.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 5.8169 4.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 6.3218 2.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7698 4.7683 3.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 3.9450 4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 5.1102 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 4.3755 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 2.7127 -2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9149 2.4098 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8200 0.3132 -2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7557 0.5779 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 1.6174 -3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 -1.3144 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -0.5769 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 -0.8609 -2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5014 -3.1361 -2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -2.6060 -3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -2.9912 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 -1.6866 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 -3.2683 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 -5.1406 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 -5.5930 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 -6.8149 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 -5.3530 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -5.0565 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0253 -5.7822 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 -3.2015 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0905 -3.8424 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 -2.6217 2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -1.0808 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -0.2187 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 -0.4655 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 1.2906 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1736 1.8878 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 2.3341 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 3.5937 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 3.8396 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 2.9450 2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9948 3.0659 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 4.5981 4.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6185 5.4304 2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 6.5960 2.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 6.8826 5.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 12 29 1 0 0 0 0 12 13 1 0 0 0 0 29 27 1 0 0 0 0 16 14 1 0 0 0 0 14 13 1 0 0 0 0 16 27 1 0 0 0 0 37 38 1 0 0 0 0 7 6 1 0 0 0 0 39 37 1 0 0 0 0 37 35 1 0 0 0 0 27 26 1 0 0 0 0 26 25 1 0 0 0 0 25 18 1 0 0 0 0 18 16 1 0 0 0 0 35 4 1 0 0 0 0 18 19 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 1 0 0 0 6 34 1 0 0 0 0 27 28 1 1 0 0 0 34 32 1 0 0 0 0 9 10 1 6 0 0 0 9 8 1 0 0 0 0 32 33 1 6 0 0 0 9 32 1 0 0 0 0 14 15 1 0 0 0 0 6 5 1 0 0 0 0 19 24 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 2 39 1 0 0 0 0 4 5 1 0 0 0 0 24 23 1 0 0 0 0 23 21 1 0 0 0 0 21 20 1 0 0 0 0 20 19 2 0 0 0 0 9 12 1 0 0 0 0 21 22 2 0 0 0 0 32 31 1 0 0 0 0 31 30 1 0 0 0 0 10 11 2 0 0 0 0 30 29 1 0 0 0 0 10 51 1 0 0 0 0 39 40 1 0 0 0 0 2 1 1 0 0 0 0 35 36 1 0 0 0 0 36 78 1 0 0 0 0 40 82 1 0 0 0 0 39 81 1 6 0 0 0 4 45 1 6 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 1 0 0 0 35 77 1 1 0 0 0 37 79 1 1 0 0 0 38 80 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 6 46 1 6 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 12 52 1 6 0 0 0 29 69 1 1 0 0 0 14 55 1 6 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 18 60 1 6 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 28 68 1 0 0 0 0 33 74 1 0 0 0 0 15 56 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 20 61 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 M END 3D MOL for NP0043693 (antiaroside K)RDKit 3D 82 87 0 0 0 0 0 0 0 0999 V2000 -0.0318 5.4689 3.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 4.8007 3.3183 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4562 4.2888 1.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7605 4.1798 1.4147 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8114 3.0891 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 3.3568 -0.7814 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8219 2.3854 -1.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 0.9378 -1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8033 0.7827 -1.6218 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3440 1.1550 -3.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 0.8944 -4.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -0.7262 -1.3813 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9982 -1.1232 -1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 -2.6330 -1.7393 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5145 -2.9617 -2.2653 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 -3.1549 -0.2750 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3566 -2.7534 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 -4.7196 -0.3093 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3378 -5.5079 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -5.8414 1.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 -6.6489 2.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -7.1180 3.9235 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 -6.8036 2.2565 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6948 -6.1018 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -4.9046 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 -3.6161 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 -2.6609 0.3449 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2410 -2.8988 1.7577 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 -1.1654 0.0951 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1019 -0.1885 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 1.2487 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 1.7521 -0.5857 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2567 1.7917 -0.8008 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6739 3.2012 -0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8297 3.8812 2.4811 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1322 3.6951 1.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 5.0108 3.5137 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9036 5.9660 3.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 5.7563 3.6345 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4384 6.3160 4.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 5.8169 4.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 6.3218 2.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7698 4.7683 3.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 3.9450 4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 5.1102 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 4.3755 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 2.7127 -2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9149 2.4098 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8200 0.3132 -2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7557 0.5779 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 1.6174 -3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 -1.3144 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -0.5769 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 -0.8609 -2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5014 -3.1361 -2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -2.6060 -3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -2.9912 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 -1.6866 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 -3.2683 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 -5.1406 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 -5.5930 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 -6.8149 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 -5.3530 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -5.0565 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0253 -5.7822 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 -3.2015 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0905 -3.8424 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 -2.6217 2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -1.0808 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -0.2187 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 -0.4655 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 1.2906 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1736 1.8878 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 2.3341 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 3.5937 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 3.8396 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 2.9450 2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9948 3.0659 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 4.5981 4.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6185 5.4304 2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 6.5960 2.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 6.8826 5.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 12 29 1 0 12 13 1 0 29 27 1 0 16 14 1 0 14 13 1 0 16 27 1 0 37 38 1 0 7 6 1 0 39 37 1 0 37 35 1 0 27 26 1 0 26 25 1 0 25 18 1 0 18 16 1 0 35 4 1 0 18 19 1 0 7 8 1 0 16 17 1 1 6 34 1 0 27 28 1 1 34 32 1 0 9 10 1 6 9 8 1 0 32 33 1 6 9 32 1 0 14 15 1 0 6 5 1 0 19 24 1 0 4 3 1 0 3 2 1 0 2 39 1 0 4 5 1 0 24 23 1 0 23 21 1 0 21 20 1 0 20 19 2 0 9 12 1 0 21 22 2 0 32 31 1 0 31 30 1 0 10 11 2 0 30 29 1 0 10 51 1 0 39 40 1 0 2 1 1 0 35 36 1 0 36 78 1 0 40 82 1 0 39 81 1 6 4 45 1 6 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 1 35 77 1 1 37 79 1 1 38 80 1 0 7 47 1 0 7 48 1 0 6 46 1 6 34 75 1 0 34 76 1 0 8 49 1 0 8 50 1 0 31 72 1 0 31 73 1 0 30 70 1 0 30 71 1 0 12 52 1 6 29 69 1 1 14 55 1 6 26 66 1 0 26 67 1 0 25 64 1 0 25 65 1 0 18 60 1 6 17 57 1 0 17 58 1 0 17 59 1 0 28 68 1 0 33 74 1 0 15 56 1 0 24 62 1 0 24 63 1 0 20 61 1 0 13 53 1 0 13 54 1 0 M END 3D SDF for NP0043693 (antiaroside K)Mrv1652306212103013D 82 87 0 0 0 0 999 V2000 -0.0318 5.4689 3.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 4.8007 3.3183 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4562 4.2888 1.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7605 4.1798 1.4147 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8114 3.0891 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 3.3568 -0.7814 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8219 2.3854 -1.7873 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3541 0.9378 -1.5815 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8033 0.7827 -1.6218 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3440 1.1550 -3.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 0.8944 -4.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -0.7262 -1.3813 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9982 -1.1232 -1.8669 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2279 -2.6330 -1.7393 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5145 -2.9617 -2.2653 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 -3.1549 -0.2750 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3566 -2.7534 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 -4.7196 -0.3093 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3378 -5.5079 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -5.8414 1.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 -6.6489 2.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -7.1180 3.9235 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 -6.8036 2.2565 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6948 -6.1018 1.0133 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5679 -4.9046 -0.6527 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2944 -3.6161 -0.2559 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2366 -2.6609 0.3449 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2410 -2.8988 1.7577 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 -1.1654 0.0951 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1019 -0.1885 1.0566 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3767 1.2487 0.8570 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1643 1.7521 -0.5857 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2567 1.7917 -0.8008 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6739 3.2012 -0.7669 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8297 3.8812 2.4811 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1322 3.6951 1.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 5.0108 3.5137 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9036 5.9660 3.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 5.7563 3.6345 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4384 6.3160 4.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 5.8169 4.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 6.3218 2.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7698 4.7683 3.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 3.9450 4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 5.1102 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 4.3755 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 2.7127 -2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9149 2.4098 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8200 0.3132 -2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7557 0.5779 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 1.6174 -3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 -1.3144 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -0.5769 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 -0.8609 -2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5014 -3.1361 -2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -2.6060 -3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -2.9912 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 -1.6866 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 -3.2683 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 -5.1406 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 -5.5930 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 -6.8149 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 -5.3530 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -5.0565 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0253 -5.7822 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 -3.2015 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0905 -3.8424 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 -2.6217 2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -1.0808 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -0.2187 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 -0.4655 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 1.2906 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1736 1.8878 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 2.3341 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 3.5937 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 3.8396 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 2.9450 2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9948 3.0659 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 4.5981 4.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6185 5.4304 2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 6.5960 2.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 6.8826 5.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 12 29 1 0 0 0 0 12 13 1 0 0 0 0 29 27 1 0 0 0 0 16 14 1 0 0 0 0 14 13 1 0 0 0 0 16 27 1 0 0 0 0 37 38 1 0 0 0 0 7 6 1 0 0 0 0 39 37 1 0 0 0 0 37 35 1 0 0 0 0 27 26 1 0 0 0 0 26 25 1 0 0 0 0 25 18 1 0 0 0 0 18 16 1 0 0 0 0 35 4 1 0 0 0 0 18 19 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 1 0 0 0 6 34 1 0 0 0 0 27 28 1 1 0 0 0 34 32 1 0 0 0 0 9 10 1 6 0 0 0 9 8 1 0 0 0 0 32 33 1 6 0 0 0 9 32 1 0 0 0 0 14 15 1 0 0 0 0 6 5 1 0 0 0 0 19 24 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 2 39 1 0 0 0 0 4 5 1 0 0 0 0 24 23 1 0 0 0 0 23 21 1 0 0 0 0 21 20 1 0 0 0 0 20 19 2 0 0 0 0 9 12 1 0 0 0 0 21 22 2 0 0 0 0 32 31 1 0 0 0 0 31 30 1 0 0 0 0 10 11 2 0 0 0 0 30 29 1 0 0 0 0 10 51 1 0 0 0 0 39 40 1 0 0 0 0 2 1 1 0 0 0 0 35 36 1 0 0 0 0 36 78 1 0 0 0 0 40 82 1 0 0 0 0 39 81 1 6 0 0 0 4 45 1 6 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 1 0 0 0 35 77 1 1 0 0 0 37 79 1 1 0 0 0 38 80 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 6 46 1 6 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 12 52 1 6 0 0 0 29 69 1 1 0 0 0 14 55 1 6 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 18 60 1 6 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 28 68 1 0 0 0 0 33 74 1 0 0 0 0 15 56 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 20 61 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 M END > <DATABASE_ID> NP0043693 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@]3(O[H])C([H])([H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])C([H])([H])[C@]23C([H])=O)[C@@]2(O[H])C([H])([H])C([H])([H])[C@]([H])(C3=C([H])C(=O)OC3([H])[H])[C@@]12C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17+,18-,19-,20+,22-,23+,24+,25-,26-,27-,28-,29-/m0/s1 > <INCHI_KEY> MFIXZHBJWSBQJA-NZYSQRNBSA-N > <FORMULA> C29H42O11 > <MOLECULAR_WEIGHT> 566.644 > <EXACT_MASS> 566.272712172 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 58.32674650316469 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2S,5R,7S,10S,11S,14R,15S,16R)-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde > <ALOGPS_LOGP> -0.70 > <JCHEM_LOGP> -1.086399583333334 > <ALOGPS_LOGS> -2.61 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.211019695511247 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.151112639718403 > <JCHEM_PKA_STRONGEST_BASIC> -2.976455280825826 > <JCHEM_POLAR_SURFACE_AREA> 183.21 > <JCHEM_REFRACTIVITY> 138.302 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.41e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,5R,7S,10S,11S,14R,15S,16R)-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043693 (antiaroside K)RDKit 3D 82 87 0 0 0 0 0 0 0 0999 V2000 -0.0318 5.4689 3.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 4.8007 3.3183 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4562 4.2888 1.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7605 4.1798 1.4147 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8114 3.0891 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 3.3568 -0.7814 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8219 2.3854 -1.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 0.9378 -1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8033 0.7827 -1.6218 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3440 1.1550 -3.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 0.8944 -4.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -0.7262 -1.3813 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9982 -1.1232 -1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 -2.6330 -1.7393 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5145 -2.9617 -2.2653 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 -3.1549 -0.2750 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3566 -2.7534 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 -4.7196 -0.3093 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3378 -5.5079 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -5.8414 1.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 -6.6489 2.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -7.1180 3.9235 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 -6.8036 2.2565 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6948 -6.1018 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -4.9046 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 -3.6161 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 -2.6609 0.3449 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2410 -2.8988 1.7577 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 -1.1654 0.0951 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1019 -0.1885 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 1.2487 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 1.7521 -0.5857 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2567 1.7917 -0.8008 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6739 3.2012 -0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8297 3.8812 2.4811 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1322 3.6951 1.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 5.0108 3.5137 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9036 5.9660 3.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 5.7563 3.6345 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4384 6.3160 4.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 5.8169 4.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 6.3218 2.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7698 4.7683 3.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 3.9450 4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 5.1102 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 4.3755 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 2.7127 -2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9149 2.4098 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8200 0.3132 -2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7557 0.5779 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 1.6174 -3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 -1.3144 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -0.5769 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 -0.8609 -2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5014 -3.1361 -2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -2.6060 -3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -2.9912 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 -1.6866 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 -3.2683 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 -5.1406 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 -5.5930 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 -6.8149 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 -5.3530 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -5.0565 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0253 -5.7822 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 -3.2015 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0905 -3.8424 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 -2.6217 2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -1.0808 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -0.2187 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 -0.4655 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 1.2906 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1736 1.8878 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 2.3341 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 3.5937 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 3.8396 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 2.9450 2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9948 3.0659 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 4.5981 4.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6185 5.4304 2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 6.5960 2.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 6.8826 5.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 12 29 1 0 12 13 1 0 29 27 1 0 16 14 1 0 14 13 1 0 16 27 1 0 37 38 1 0 7 6 1 0 39 37 1 0 37 35 1 0 27 26 1 0 26 25 1 0 25 18 1 0 18 16 1 0 35 4 1 0 18 19 1 0 7 8 1 0 16 17 1 1 6 34 1 0 27 28 1 1 34 32 1 0 9 10 1 6 9 8 1 0 32 33 1 6 9 32 1 0 14 15 1 0 6 5 1 0 19 24 1 0 4 3 1 0 3 2 1 0 2 39 1 0 4 5 1 0 24 23 1 0 23 21 1 0 21 20 1 0 20 19 2 0 9 12 1 0 21 22 2 0 32 31 1 0 31 30 1 0 10 11 2 0 30 29 1 0 10 51 1 0 39 40 1 0 2 1 1 0 35 36 1 0 36 78 1 0 40 82 1 0 39 81 1 6 4 45 1 6 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 1 35 77 1 1 37 79 1 1 38 80 1 0 7 47 1 0 7 48 1 0 6 46 1 6 34 75 1 0 34 76 1 0 8 49 1 0 8 50 1 0 31 72 1 0 31 73 1 0 30 70 1 0 30 71 1 0 12 52 1 6 29 69 1 1 14 55 1 6 26 66 1 0 26 67 1 0 25 64 1 0 25 65 1 0 18 60 1 6 17 57 1 0 17 58 1 0 17 59 1 0 28 68 1 0 33 74 1 0 15 56 1 0 24 62 1 0 24 63 1 0 20 61 1 0 13 53 1 0 13 54 1 0 M END PDB for NP0043693 (antiaroside K)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 -0.032 5.469 3.479 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.393 4.801 3.318 0.00 0.00 C+0 HETATM 3 O UNK 0 -1.456 4.289 1.978 0.00 0.00 O+0 HETATM 4 C UNK 0 -2.761 4.180 1.415 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.811 3.089 0.482 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.199 3.357 -0.781 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.822 2.385 -1.787 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.354 0.938 -1.581 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.803 0.783 -1.622 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.344 1.155 -3.039 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.985 0.894 -4.056 0.00 0.00 O+0 HETATM 12 C UNK 0 -0.413 -0.726 -1.381 0.00 0.00 C+0 HETATM 13 C UNK 0 0.998 -1.123 -1.867 0.00 0.00 C+0 HETATM 14 C UNK 0 1.228 -2.633 -1.739 0.00 0.00 C+0 HETATM 15 O UNK 0 2.515 -2.962 -2.265 0.00 0.00 O+0 HETATM 16 C UNK 0 1.104 -3.155 -0.275 0.00 0.00 C+0 HETATM 17 C UNK 0 2.357 -2.753 0.533 0.00 0.00 C+0 HETATM 18 C UNK 0 0.925 -4.720 -0.309 0.00 0.00 C+0 HETATM 19 C UNK 0 1.338 -5.508 0.913 0.00 0.00 C+0 HETATM 20 C UNK 0 0.624 -5.841 1.989 0.00 0.00 C+0 HETATM 21 C UNK 0 1.481 -6.649 2.851 0.00 0.00 C+0 HETATM 22 O UNK 0 1.146 -7.118 3.924 0.00 0.00 O+0 HETATM 23 O UNK 0 2.693 -6.804 2.256 0.00 0.00 O+0 HETATM 24 C UNK 0 2.695 -6.102 1.013 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.568 -4.905 -0.653 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.294 -3.616 -0.256 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.237 -2.661 0.345 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.241 -2.899 1.758 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.606 -1.165 0.095 0.00 0.00 C+0 HETATM 30 C UNK 0 0.102 -0.189 1.057 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.377 1.249 0.857 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.164 1.752 -0.586 0.00 0.00 C+0 HETATM 33 O UNK 0 1.257 1.792 -0.801 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.674 3.201 -0.767 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.830 3.881 2.481 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.132 3.695 1.902 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.887 5.011 3.514 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.904 5.966 3.165 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.551 5.756 3.635 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.438 6.316 4.943 0.00 0.00 O+0 HETATM 41 H UNK 0 0.131 5.817 4.504 0.00 0.00 H+0 HETATM 42 H UNK 0 0.065 6.322 2.799 0.00 0.00 H+0 HETATM 43 H UNK 0 0.770 4.768 3.221 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.422 3.945 4.005 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.014 5.110 0.891 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.460 4.375 -1.094 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.582 2.713 -2.805 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.915 2.410 -1.696 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.820 0.313 -2.355 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.756 0.578 -0.628 0.00 0.00 H+0 HETATM 51 H UNK 0 0.654 1.617 -3.129 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.107 -1.314 -1.998 0.00 0.00 H+0 HETATM 53 H UNK 0 1.784 -0.577 -1.338 0.00 0.00 H+0 HETATM 54 H UNK 0 1.131 -0.861 -2.923 0.00 0.00 H+0 HETATM 55 H UNK 0 0.501 -3.136 -2.388 0.00 0.00 H+0 HETATM 56 H UNK 0 2.569 -2.606 -3.170 0.00 0.00 H+0 HETATM 57 H UNK 0 2.263 -2.991 1.597 0.00 0.00 H+0 HETATM 58 H UNK 0 2.574 -1.687 0.461 0.00 0.00 H+0 HETATM 59 H UNK 0 3.248 -3.268 0.158 0.00 0.00 H+0 HETATM 60 H UNK 0 1.504 -5.141 -1.143 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.391 -5.593 2.242 0.00 0.00 H+0 HETATM 62 H UNK 0 2.889 -6.815 0.206 0.00 0.00 H+0 HETATM 63 H UNK 0 3.489 -5.353 1.039 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.680 -5.056 -1.734 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.025 -5.782 -0.184 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.778 -3.201 -1.146 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.091 -3.842 0.463 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.103 -2.622 2.115 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.675 -1.081 0.335 0.00 0.00 H+0 HETATM 70 H UNK 0 1.186 -0.219 0.934 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.100 -0.466 2.098 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.428 1.291 1.151 0.00 0.00 H+0 HETATM 73 H UNK 0 0.174 1.888 1.559 0.00 0.00 H+0 HETATM 74 H UNK 0 1.654 2.334 -0.094 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.281 3.594 -1.716 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.217 3.840 -0.004 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.564 2.945 2.989 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.995 3.066 1.165 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.194 4.598 4.482 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.619 5.430 2.757 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.532 6.596 2.927 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.226 6.883 5.059 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 3 39 1 44 CONECT 3 4 2 CONECT 4 35 3 5 45 CONECT 5 6 4 CONECT 6 7 34 5 46 CONECT 7 6 8 47 48 CONECT 8 7 9 49 50 CONECT 9 10 8 32 12 CONECT 10 9 11 51 CONECT 11 10 CONECT 12 29 13 9 52 CONECT 13 12 14 53 54 CONECT 14 16 13 15 55 CONECT 15 14 56 CONECT 16 14 27 18 17 CONECT 17 16 57 58 59 CONECT 18 25 16 19 60 CONECT 19 18 24 20 CONECT 20 21 19 61 CONECT 21 23 20 22 CONECT 22 21 CONECT 23 24 21 CONECT 24 19 23 62 63 CONECT 25 26 18 64 65 CONECT 26 27 25 66 67 CONECT 27 29 16 26 28 CONECT 28 27 68 CONECT 29 12 27 30 69 CONECT 30 31 29 70 71 CONECT 31 32 30 72 73 CONECT 32 34 33 9 31 CONECT 33 32 74 CONECT 34 6 32 75 76 CONECT 35 37 4 36 77 CONECT 36 35 78 CONECT 37 38 39 35 79 CONECT 38 37 80 CONECT 39 37 2 40 81 CONECT 40 39 82 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 2 CONECT 45 4 CONECT 46 6 CONECT 47 7 CONECT 48 7 CONECT 49 8 CONECT 50 8 CONECT 51 10 CONECT 52 12 CONECT 53 13 CONECT 54 13 CONECT 55 14 CONECT 56 15 CONECT 57 17 CONECT 58 17 CONECT 59 17 CONECT 60 18 CONECT 61 20 CONECT 62 24 CONECT 63 24 CONECT 64 25 CONECT 65 25 CONECT 66 26 CONECT 67 26 CONECT 68 28 CONECT 69 29 CONECT 70 30 CONECT 71 30 CONECT 72 31 CONECT 73 31 CONECT 74 33 CONECT 75 34 CONECT 76 34 CONECT 77 35 CONECT 78 36 CONECT 79 37 CONECT 80 38 CONECT 81 39 CONECT 82 40 MASTER 0 0 0 0 0 0 0 0 82 0 174 0 END SMILES for NP0043693 (antiaroside K)[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@]3(O[H])C([H])([H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])C([H])([H])[C@]23C([H])=O)[C@@]2(O[H])C([H])([H])C([H])([H])[C@]([H])(C3=C([H])C(=O)OC3([H])[H])[C@@]12C([H])([H])[H] INCHI for NP0043693 (antiaroside K)InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17+,18-,19-,20+,22-,23+,24+,25-,26-,27-,28-,29-/m0/s1 3D Structure for NP0043693 (antiaroside K) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H42O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 566.6440 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 566.27271 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2S,5R,7S,10S,11S,14R,15S,16R)-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2S,5R,7S,10S,11S,14R,15S,16R)-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@]3(O[H])C([H])([H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])C([H])([H])[C@]23C([H])=O)[C@@]2(O[H])C([H])([H])C([H])([H])[C@]([H])(C3=C([H])C(=O)OC3([H])[H])[C@@]12C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17+,18-,19-,20+,22-,23+,24+,25-,26-,27-,28-,29-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MFIXZHBJWSBQJA-NZYSQRNBSA-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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