Showing NP-Card for antiaroside L (NP0043694)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 01:01:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043694 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | antiaroside L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | antiaroside L is found in Antiaris toxicaria. It was first documented in 2013 (Liu, Q., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043694 (antiaroside L)Mrv1652306212103013D 82 87 0 0 0 0 999 V2000 0.6875 -4.7447 4.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 -4.1745 5.7923 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0871 -2.7797 5.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 -2.4515 5.1313 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3679 -2.6949 3.7253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0782 -1.5376 2.9304 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3534 -1.9101 1.4815 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1067 -0.7665 0.4949 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0642 0.2949 0.9512 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7570 1.4255 1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9656 1.4825 1.9432 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 0.9879 -0.2770 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3735 1.6067 -1.2688 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3293 2.3659 -2.3938 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0314 3.4620 -1.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 1.5116 -3.1953 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1082 2.4589 -4.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 0.3250 -3.9777 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1488 0.6498 -5.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 0.7849 -5.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 1.0768 -6.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0358 1.2707 -6.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 1.0975 -7.3452 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3692 0.8130 -6.5595 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8729 -0.6374 -4.2324 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9471 -0.2911 -3.1913 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3116 0.7450 -2.2428 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3231 1.6119 -1.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6093 0.0390 -1.0309 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6240 -0.5621 -0.0367 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9363 -1.2688 1.1328 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9904 -0.3275 1.9088 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8201 0.7248 2.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -1.0555 3.1209 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5134 -3.2160 5.7981 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7277 -2.7696 7.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 -4.7219 5.8198 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2390 -5.3919 6.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8652 -5.0095 6.4475 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9303 -4.6769 7.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -4.1117 3.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 -5.7503 4.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 -4.8158 3.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1206 -4.2054 6.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 -1.3846 5.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -0.7481 3.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7359 -2.7759 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 -2.2684 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 -0.2838 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -1.2297 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0979 2.2326 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2397 1.8161 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 2.3113 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 0.8397 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4192 2.7950 -3.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 4.1051 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 1.9157 -4.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7307 3.1822 -3.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4104 3.0407 -4.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 -0.2153 -3.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 0.7097 -4.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 -0.1024 -6.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 1.6449 -6.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 -1.6778 -4.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 -0.5396 -5.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 -1.1938 -2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8289 0.1304 -3.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8773 2.4383 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 -0.8002 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 0.2202 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -1.2897 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 -1.6402 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 -2.1482 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 0.3196 2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 -0.3967 4.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 -1.8965 3.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 -3.0320 5.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8866 -2.9450 7.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 -5.1303 4.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 -4.6953 7.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6327 -6.0794 6.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6218 -5.2660 8.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 35 36 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 7 6 1 0 0 0 0 4 35 1 0 0 0 0 35 37 1 0 0 0 0 37 39 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 7 8 1 0 0 0 0 18 19 1 0 0 0 0 6 34 1 0 0 0 0 16 17 1 6 0 0 0 34 32 1 0 0 0 0 27 28 1 1 0 0 0 9 8 1 0 0 0 0 9 10 1 1 0 0 0 9 32 1 0 0 0 0 32 33 1 1 0 0 0 39 2 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 2 3 1 0 0 0 0 3 4 1 0 0 0 0 9 12 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 32 31 1 0 0 0 0 21 22 2 0 0 0 0 31 30 1 0 0 0 0 30 29 1 0 0 0 0 10 11 2 0 0 0 0 12 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 4 5 1 0 0 0 0 37 38 1 0 0 0 0 38 80 1 0 0 0 0 4 45 1 6 0 0 0 39 81 1 1 0 0 0 37 79 1 6 0 0 0 35 77 1 6 0 0 0 36 78 1 0 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 7 47 1 0 0 0 0 7 48 1 0 0 0 0 6 46 1 1 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 1 0 0 0 29 69 1 6 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 1 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 40 82 1 0 0 0 0 M END 3D MOL for NP0043694 (antiaroside L)RDKit 3D 82 87 0 0 0 0 0 0 0 0999 V2000 0.6875 -4.7447 4.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 -4.1745 5.7923 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0871 -2.7797 5.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 -2.4515 5.1313 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3679 -2.6949 3.7253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0782 -1.5376 2.9304 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3534 -1.9101 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1067 -0.7665 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 0.2949 0.9512 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7570 1.4255 1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9656 1.4825 1.9432 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 0.9879 -0.2770 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3735 1.6067 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3293 2.3659 -2.3938 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0314 3.4620 -1.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 1.5116 -3.1953 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1082 2.4589 -4.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 0.3250 -3.9777 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1488 0.6498 -5.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 0.7849 -5.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 1.0768 -6.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0358 1.2707 -6.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 1.0975 -7.3452 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3692 0.8130 -6.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 -0.6374 -4.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 -0.2911 -3.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 0.7450 -2.2428 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3231 1.6119 -1.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6093 0.0390 -1.0309 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6240 -0.5621 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 -1.2688 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9904 -0.3275 1.9088 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8201 0.7248 2.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -1.0555 3.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 -3.2160 5.7981 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7277 -2.7696 7.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 -4.7219 5.8198 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2390 -5.3919 6.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8652 -5.0095 6.4475 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9303 -4.6769 7.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -4.1117 3.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 -5.7503 4.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 -4.8158 3.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1206 -4.2054 6.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 -1.3846 5.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -0.7481 3.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7359 -2.7759 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 -2.2684 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 -0.2838 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -1.2297 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0979 2.2326 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2397 1.8161 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 2.3113 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 0.8397 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4192 2.7950 -3.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 4.1051 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 1.9157 -4.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7307 3.1822 -3.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4104 3.0407 -4.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 -0.2153 -3.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 0.7097 -4.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 -0.1024 -6.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 1.6449 -6.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 -1.6778 -4.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 -0.5396 -5.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 -1.1938 -2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8289 0.1304 -3.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8773 2.4383 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 -0.8002 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 0.2202 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -1.2897 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 -1.6402 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 -2.1482 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 0.3196 2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 -0.3967 4.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 -1.8965 3.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 -3.0320 5.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8866 -2.9450 7.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 -5.1303 4.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 -4.6953 7.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6327 -6.0794 6.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6218 -5.2660 8.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 35 36 1 0 12 13 1 0 29 27 1 0 16 14 1 0 14 13 1 0 16 27 1 0 7 6 1 0 4 35 1 0 35 37 1 0 37 39 1 0 27 26 1 0 26 25 1 0 25 18 1 0 18 16 1 0 7 8 1 0 18 19 1 0 6 34 1 0 16 17 1 6 34 32 1 0 27 28 1 1 9 8 1 0 9 10 1 1 9 32 1 0 32 33 1 1 39 2 1 0 14 15 1 0 6 5 1 0 19 24 1 0 2 3 1 0 3 4 1 0 9 12 1 0 24 23 1 0 23 21 1 0 21 20 1 0 20 19 2 0 32 31 1 0 21 22 2 0 31 30 1 0 30 29 1 0 10 11 2 0 12 29 1 0 10 51 1 0 39 40 1 0 2 1 1 0 4 5 1 0 37 38 1 0 38 80 1 0 4 45 1 6 39 81 1 1 37 79 1 6 35 77 1 6 36 78 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 1 7 47 1 0 7 48 1 0 6 46 1 1 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 1 29 69 1 6 14 55 1 6 26 66 1 0 26 67 1 0 25 64 1 0 25 65 1 0 18 60 1 1 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 40 82 1 0 M END 3D SDF for NP0043694 (antiaroside L)Mrv1652306212103013D 82 87 0 0 0 0 999 V2000 0.6875 -4.7447 4.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 -4.1745 5.7923 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0871 -2.7797 5.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 -2.4515 5.1313 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3679 -2.6949 3.7253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0782 -1.5376 2.9304 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3534 -1.9101 1.4815 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1067 -0.7665 0.4949 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0642 0.2949 0.9512 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7570 1.4255 1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9656 1.4825 1.9432 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 0.9879 -0.2770 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3735 1.6067 -1.2688 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3293 2.3659 -2.3938 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0314 3.4620 -1.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 1.5116 -3.1953 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1082 2.4589 -4.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 0.3250 -3.9777 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1488 0.6498 -5.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 0.7849 -5.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 1.0768 -6.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0358 1.2707 -6.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 1.0975 -7.3452 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3692 0.8130 -6.5595 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8729 -0.6374 -4.2324 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9471 -0.2911 -3.1913 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3116 0.7450 -2.2428 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3231 1.6119 -1.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6093 0.0390 -1.0309 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6240 -0.5621 -0.0367 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9363 -1.2688 1.1328 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9904 -0.3275 1.9088 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8201 0.7248 2.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -1.0555 3.1209 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5134 -3.2160 5.7981 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7277 -2.7696 7.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 -4.7219 5.8198 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2390 -5.3919 6.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8652 -5.0095 6.4475 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9303 -4.6769 7.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -4.1117 3.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 -5.7503 4.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 -4.8158 3.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1206 -4.2054 6.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 -1.3846 5.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -0.7481 3.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7359 -2.7759 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 -2.2684 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 -0.2838 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -1.2297 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0979 2.2326 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2397 1.8161 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 2.3113 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 0.8397 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4192 2.7950 -3.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 4.1051 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 1.9157 -4.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7307 3.1822 -3.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4104 3.0407 -4.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 -0.2153 -3.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 0.7097 -4.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 -0.1024 -6.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 1.6449 -6.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 -1.6778 -4.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 -0.5396 -5.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 -1.1938 -2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8289 0.1304 -3.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8773 2.4383 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 -0.8002 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 0.2202 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -1.2897 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 -1.6402 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 -2.1482 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 0.3196 2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 -0.3967 4.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 -1.8965 3.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 -3.0320 5.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8866 -2.9450 7.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 -5.1303 4.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 -4.6953 7.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6327 -6.0794 6.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6218 -5.2660 8.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 35 36 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 7 6 1 0 0 0 0 4 35 1 0 0 0 0 35 37 1 0 0 0 0 37 39 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 7 8 1 0 0 0 0 18 19 1 0 0 0 0 6 34 1 0 0 0 0 16 17 1 6 0 0 0 34 32 1 0 0 0 0 27 28 1 1 0 0 0 9 8 1 0 0 0 0 9 10 1 1 0 0 0 9 32 1 0 0 0 0 32 33 1 1 0 0 0 39 2 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 2 3 1 0 0 0 0 3 4 1 0 0 0 0 9 12 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 32 31 1 0 0 0 0 21 22 2 0 0 0 0 31 30 1 0 0 0 0 30 29 1 0 0 0 0 10 11 2 0 0 0 0 12 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 4 5 1 0 0 0 0 37 38 1 0 0 0 0 38 80 1 0 0 0 0 4 45 1 6 0 0 0 39 81 1 1 0 0 0 37 79 1 6 0 0 0 35 77 1 6 0 0 0 36 78 1 0 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 7 47 1 0 0 0 0 7 48 1 0 0 0 0 6 46 1 1 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 1 0 0 0 29 69 1 6 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 1 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 40 82 1 0 0 0 0 M END > <DATABASE_ID> NP0043694 > <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+/m1/s1 > <INCHI_KEY> MFIXZHBJWSBQJA-RUEJPCDGSA-N > <FORMULA> C29H42O11 > <MOLECULAR_WEIGHT> 566.644 > <EXACT_MASS> 566.272712172 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 58.40214702011505 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,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,5S,6R)-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> (1R,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,5S,6R)-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 NP0043694 (antiaroside L)RDKit 3D 82 87 0 0 0 0 0 0 0 0999 V2000 0.6875 -4.7447 4.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 -4.1745 5.7923 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0871 -2.7797 5.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 -2.4515 5.1313 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3679 -2.6949 3.7253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0782 -1.5376 2.9304 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3534 -1.9101 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1067 -0.7665 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 0.2949 0.9512 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7570 1.4255 1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9656 1.4825 1.9432 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 0.9879 -0.2770 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3735 1.6067 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3293 2.3659 -2.3938 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0314 3.4620 -1.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 1.5116 -3.1953 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1082 2.4589 -4.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 0.3250 -3.9777 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1488 0.6498 -5.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 0.7849 -5.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 1.0768 -6.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0358 1.2707 -6.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 1.0975 -7.3452 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3692 0.8130 -6.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 -0.6374 -4.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 -0.2911 -3.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 0.7450 -2.2428 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3231 1.6119 -1.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6093 0.0390 -1.0309 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6240 -0.5621 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 -1.2688 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9904 -0.3275 1.9088 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8201 0.7248 2.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -1.0555 3.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 -3.2160 5.7981 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7277 -2.7696 7.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 -4.7219 5.8198 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2390 -5.3919 6.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8652 -5.0095 6.4475 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9303 -4.6769 7.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -4.1117 3.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 -5.7503 4.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 -4.8158 3.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1206 -4.2054 6.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 -1.3846 5.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -0.7481 3.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7359 -2.7759 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 -2.2684 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 -0.2838 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -1.2297 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0979 2.2326 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2397 1.8161 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 2.3113 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 0.8397 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4192 2.7950 -3.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 4.1051 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 1.9157 -4.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7307 3.1822 -3.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4104 3.0407 -4.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 -0.2153 -3.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 0.7097 -4.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 -0.1024 -6.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 1.6449 -6.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 -1.6778 -4.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 -0.5396 -5.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 -1.1938 -2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8289 0.1304 -3.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8773 2.4383 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 -0.8002 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 0.2202 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -1.2897 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 -1.6402 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 -2.1482 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 0.3196 2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 -0.3967 4.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 -1.8965 3.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 -3.0320 5.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8866 -2.9450 7.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 -5.1303 4.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 -4.6953 7.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6327 -6.0794 6.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6218 -5.2660 8.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 35 36 1 0 12 13 1 0 29 27 1 0 16 14 1 0 14 13 1 0 16 27 1 0 7 6 1 0 4 35 1 0 35 37 1 0 37 39 1 0 27 26 1 0 26 25 1 0 25 18 1 0 18 16 1 0 7 8 1 0 18 19 1 0 6 34 1 0 16 17 1 6 34 32 1 0 27 28 1 1 9 8 1 0 9 10 1 1 9 32 1 0 32 33 1 1 39 2 1 0 14 15 1 0 6 5 1 0 19 24 1 0 2 3 1 0 3 4 1 0 9 12 1 0 24 23 1 0 23 21 1 0 21 20 1 0 20 19 2 0 32 31 1 0 21 22 2 0 31 30 1 0 30 29 1 0 10 11 2 0 12 29 1 0 10 51 1 0 39 40 1 0 2 1 1 0 4 5 1 0 37 38 1 0 38 80 1 0 4 45 1 6 39 81 1 1 37 79 1 6 35 77 1 6 36 78 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 1 7 47 1 0 7 48 1 0 6 46 1 1 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 1 29 69 1 6 14 55 1 6 26 66 1 0 26 67 1 0 25 64 1 0 25 65 1 0 18 60 1 1 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 40 82 1 0 M END PDB for NP0043694 (antiaroside L)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 0.688 -4.745 4.447 0.00 0.00 C+0 HETATM 2 C UNK 0 0.245 -4.175 5.792 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.087 -2.780 5.705 0.00 0.00 O+0 HETATM 4 C UNK 0 -1.356 -2.451 5.131 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.368 -2.695 3.725 0.00 0.00 O+0 HETATM 6 C UNK 0 -1.078 -1.538 2.930 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.353 -1.910 1.482 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.107 -0.767 0.495 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.064 0.295 0.951 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.757 1.426 1.732 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.966 1.482 1.943 0.00 0.00 O+0 HETATM 12 C UNK 0 0.637 0.988 -0.277 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.374 1.607 -1.269 0.00 0.00 C+0 HETATM 14 C UNK 0 0.329 2.366 -2.394 0.00 0.00 C+0 HETATM 15 O UNK 0 1.031 3.462 -1.791 0.00 0.00 O+0 HETATM 16 C UNK 0 1.337 1.512 -3.195 0.00 0.00 C+0 HETATM 17 C UNK 0 2.108 2.459 -4.160 0.00 0.00 C+0 HETATM 18 C UNK 0 0.693 0.325 -3.978 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.149 0.650 -5.178 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.476 0.785 -5.177 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.888 1.077 -6.548 0.00 0.00 C+0 HETATM 22 O UNK 0 -3.036 1.271 -6.900 0.00 0.00 O+0 HETATM 23 O UNK 0 -0.789 1.097 -7.345 0.00 0.00 O+0 HETATM 24 C UNK 0 0.369 0.813 -6.559 0.00 0.00 C+0 HETATM 25 C UNK 0 1.873 -0.637 -4.232 0.00 0.00 C+0 HETATM 26 C UNK 0 2.947 -0.291 -3.191 0.00 0.00 C+0 HETATM 27 C UNK 0 2.312 0.745 -2.243 0.00 0.00 C+0 HETATM 28 O UNK 0 3.323 1.612 -1.742 0.00 0.00 O+0 HETATM 29 C UNK 0 1.609 0.039 -1.031 0.00 0.00 C+0 HETATM 30 C UNK 0 2.624 -0.562 -0.037 0.00 0.00 C+0 HETATM 31 C UNK 0 1.936 -1.269 1.133 0.00 0.00 C+0 HETATM 32 C UNK 0 0.990 -0.328 1.909 0.00 0.00 C+0 HETATM 33 O UNK 0 1.820 0.725 2.435 0.00 0.00 O+0 HETATM 34 C UNK 0 0.365 -1.056 3.121 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.513 -3.216 5.798 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.728 -2.770 7.153 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.232 -4.722 5.820 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.239 -5.392 6.602 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.865 -5.010 6.447 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.930 -4.677 7.850 0.00 0.00 O+0 HETATM 41 H UNK 0 1.458 -4.112 3.996 0.00 0.00 H+0 HETATM 42 H UNK 0 1.102 -5.750 4.573 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.134 -4.816 3.730 0.00 0.00 H+0 HETATM 44 H UNK 0 1.121 -4.205 6.452 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.512 -1.385 5.333 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.782 -0.748 3.220 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.736 -2.776 1.209 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.386 -2.268 1.376 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.069 -0.284 0.281 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.813 -1.230 -0.453 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.098 2.233 2.099 0.00 0.00 H+0 HETATM 52 H UNK 0 1.240 1.816 0.125 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.019 2.311 -0.731 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.030 0.840 -1.690 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.419 2.795 -3.070 0.00 0.00 H+0 HETATM 56 H UNK 0 0.364 4.105 -1.488 0.00 0.00 H+0 HETATM 57 H UNK 0 2.771 1.916 -4.841 0.00 0.00 H+0 HETATM 58 H UNK 0 2.731 3.182 -3.624 0.00 0.00 H+0 HETATM 59 H UNK 0 1.410 3.041 -4.773 0.00 0.00 H+0 HETATM 60 H UNK 0 0.025 -0.215 -3.295 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.173 0.710 -4.362 0.00 0.00 H+0 HETATM 62 H UNK 0 0.827 -0.102 -6.944 0.00 0.00 H+0 HETATM 63 H UNK 0 1.069 1.645 -6.659 0.00 0.00 H+0 HETATM 64 H UNK 0 1.546 -1.678 -4.123 0.00 0.00 H+0 HETATM 65 H UNK 0 2.301 -0.540 -5.235 0.00 0.00 H+0 HETATM 66 H UNK 0 3.299 -1.194 -2.685 0.00 0.00 H+0 HETATM 67 H UNK 0 3.829 0.130 -3.690 0.00 0.00 H+0 HETATM 68 H UNK 0 2.877 2.438 -1.461 0.00 0.00 H+0 HETATM 69 H UNK 0 1.027 -0.800 -1.428 0.00 0.00 H+0 HETATM 70 H UNK 0 3.286 0.220 0.353 0.00 0.00 H+0 HETATM 71 H UNK 0 3.270 -1.290 -0.538 0.00 0.00 H+0 HETATM 72 H UNK 0 2.723 -1.640 1.802 0.00 0.00 H+0 HETATM 73 H UNK 0 1.402 -2.148 0.758 0.00 0.00 H+0 HETATM 74 H UNK 0 2.514 0.320 2.988 0.00 0.00 H+0 HETATM 75 H UNK 0 0.385 -0.397 4.000 0.00 0.00 H+0 HETATM 76 H UNK 0 1.007 -1.897 3.406 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.452 -3.032 5.263 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.887 -2.945 7.632 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.273 -5.130 4.805 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.655 -4.695 7.153 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.633 -6.079 6.399 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.622 -5.266 8.214 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 39 3 1 44 CONECT 3 2 4 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 8 10 32 12 CONECT 10 9 11 51 CONECT 11 10 CONECT 12 13 9 29 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 27 30 12 69 CONECT 30 31 29 70 71 CONECT 31 32 30 72 73 CONECT 32 34 9 33 31 CONECT 33 32 74 CONECT 34 6 32 75 76 CONECT 35 36 4 37 77 CONECT 36 35 78 CONECT 37 35 39 38 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 NP0043694 (antiaroside L)[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 NP0043694 (antiaroside L)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+/m1/s1 3D Structure for NP0043694 (antiaroside L) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H42O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 566.6440 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 566.27271 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,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,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,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,5S,6R)-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+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MFIXZHBJWSBQJA-RUEJPCDGSA-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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