Showing NP-Card for Heteronoside (NP0139113)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 19:39:54 UTC | |||||||||||||||
Updated at | 2022-06-29 19:39:54 UTC | |||||||||||||||
NP-MRD ID | NP0139113 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Heteronoside | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0139113 (Heteronoside)Mrv1652306292221392D 56 61 0 0 0 0 999 V2000 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 17 26 1 0 0 0 0 26 27 2 0 0 0 0 24 28 1 0 0 0 0 22 29 1 0 0 0 0 18 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 33 36 1 0 0 0 0 32 37 1 0 0 0 0 13 38 1 0 0 0 0 12 39 1 0 0 0 0 11 40 1 0 0 0 0 5 41 1 0 0 0 0 4 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 45 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 48 53 1 0 0 0 0 47 54 1 0 0 0 0 54 55 1 0 0 0 0 3 56 1 0 0 0 0 M END 3D MOL for NP0139113 (Heteronoside)RDKit 3D 94 99 0 0 0 0 0 0 0 0999 V2000 10.0614 -3.4084 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1665 -2.0204 -0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0632 -1.2247 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8992 -1.7418 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8014 -0.9451 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5760 -1.5260 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6120 -2.8130 1.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4083 -1.0458 1.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 -0.6757 1.5972 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1173 0.6509 2.2993 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0644 0.6939 3.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 1.7431 1.2695 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2626 3.1152 1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 1.7840 0.6702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 0.4791 0.3671 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7097 0.5569 -0.8711 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 0.4471 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 0.2874 -2.1310 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6512 0.2293 -2.1684 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 -0.7764 -1.3025 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5425 -0.8751 -1.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4789 -0.0215 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0507 -0.1010 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7400 -1.1124 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1502 -2.2996 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9312 -3.2524 1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2986 -3.0362 3.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0717 -4.0086 4.2281 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9030 -1.8332 3.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2792 -1.6116 4.8607 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1128 -0.9089 2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9685 0.7927 0.6113 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4108 1.7804 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3749 2.6685 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8243 3.7055 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7847 4.6144 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2840 3.8311 -1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3403 2.9786 -2.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7633 3.0693 -3.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8739 1.9181 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9252 1.0435 -1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4310 1.1512 -2.9545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5274 -2.1009 -1.5930 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8116 -2.6763 -0.5723 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6812 -2.0661 -2.8646 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4916 -1.9358 -3.9904 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 -0.9751 -2.7305 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1343 -0.7289 -3.9996 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4472 -0.4752 0.2473 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0015 -1.7283 -0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 0.4049 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0984 0.9694 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1575 2.3336 -0.3815 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0751 3.1701 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1516 0.1363 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3339 0.6745 -0.9567 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3947 -3.8082 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6807 -3.5953 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0598 -3.9044 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -2.8082 0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.4381 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0419 0.8175 2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 0.1182 3.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 1.5214 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3642 3.2758 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7652 3.9154 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 3.0574 2.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 0.1872 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 -0.2583 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 1.4709 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 1.1309 -2.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 -0.4348 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8586 -2.5609 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4561 -4.2010 1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3756 -3.7791 5.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7263 -0.7544 5.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5840 0.0280 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7800 2.5327 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5196 5.4626 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6279 4.6517 -2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1124 3.8552 -3.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3282 -2.8709 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4047 -3.1484 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 -3.0375 -2.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4696 -0.9997 -4.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -1.3588 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 -1.2333 -4.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1573 -0.1192 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2507 -1.9295 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0815 1.0137 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3853 4.2420 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1944 3.0434 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7075 2.9300 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4287 1.6815 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 51 2 0 51 52 1 0 52 53 1 0 53 54 1 0 52 55 2 0 55 56 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 35 37 2 0 37 38 1 0 38 39 1 0 38 40 2 0 40 41 1 0 41 42 2 0 23 24 1 0 24 31 2 0 31 29 1 0 29 30 1 0 29 27 2 0 27 28 1 0 27 26 1 0 26 25 2 0 20 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 15 49 1 0 49 50 1 0 55 3 1 0 49 9 1 0 47 18 1 0 41 22 1 0 25 24 1 0 40 33 1 0 1 57 1 0 1 58 1 0 1 59 1 0 4 60 1 0 51 90 1 0 54 91 1 0 54 92 1 0 54 93 1 0 56 94 1 0 9 61 1 1 10 62 1 1 11 63 1 0 12 64 1 6 13 65 1 0 13 66 1 0 13 67 1 0 15 68 1 1 17 69 1 0 17 70 1 0 18 71 1 6 20 72 1 1 34 78 1 0 36 79 1 0 37 80 1 0 39 81 1 0 31 77 1 0 30 76 1 0 28 75 1 0 26 74 1 0 25 73 1 0 43 82 1 6 44 83 1 0 45 84 1 6 46 85 1 0 47 86 1 1 48 87 1 0 49 88 1 6 50 89 1 0 M END 3D SDF for NP0139113 (Heteronoside)Mrv1652306292221392D 56 61 0 0 0 0 999 V2000 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 17 26 1 0 0 0 0 26 27 2 0 0 0 0 24 28 1 0 0 0 0 22 29 1 0 0 0 0 18 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 33 36 1 0 0 0 0 32 37 1 0 0 0 0 13 38 1 0 0 0 0 12 39 1 0 0 0 0 11 40 1 0 0 0 0 5 41 1 0 0 0 0 4 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 45 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 48 53 1 0 0 0 0 47 54 1 0 0 0 0 54 55 1 0 0 0 0 3 56 1 0 0 0 0 M END > <DATABASE_ID> NP0139113 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=CC(=CC(OC)=C1O)C(=O)OC1C(O)C(C)OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C1O > <INCHI_IDENTIFIER> InChI=1S/C36H38O20/c1-12-24(41)32(55-34(48)14-7-20(49-2)25(42)21(8-14)50-3)30(47)35(52-12)51-11-22-26(43)28(45)29(46)36(54-22)56-33-27(44)23-18(40)9-15(37)10-19(23)53-31(33)13-4-5-16(38)17(39)6-13/h4-10,12,22,24,26,28-30,32,35-43,45-47H,11H2,1-3H3 > <INCHI_KEY> LOMRWTBYEBGQIJ-UHFFFAOYSA-N > <FORMULA> C36H38O20 > <MOLECULAR_WEIGHT> 790.68 > <EXACT_MASS> 790.195643624 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_ATOM_COUNT> 94 > <JCHEM_AVERAGE_POLARIZABILITY> 75.60213226721756 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxy-3,5-dimethoxybenzoate > <ALOGPS_LOGP> 1.93 > <JCHEM_LOGP> 1.0076310206666674 > <ALOGPS_LOGS> -2.94 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.7700748375448505 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.368617152863394 > <JCHEM_PKA_STRONGEST_BASIC> -3.678956693701096 > <JCHEM_POLAR_SURFACE_AREA> 310.28000000000003 > <JCHEM_REFRACTIVITY> 184.8744 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.17e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxy-3,5-dimethoxybenzoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0139113 (Heteronoside)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 8.002 -9.240 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 6.668 -10.010 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.668 -11.550 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.335 -12.320 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 1.334 -5.390 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 0.000 -3.080 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 2.667 0.000 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 8.002 -0.000 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.667 -0.000 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.334 2.310 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.001 2.310 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 -4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -2.667 -7.700 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 5.335 -13.860 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 6.668 -14.630 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 8.002 -13.860 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 6.668 -16.170 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 8.002 -16.940 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 8.002 -18.480 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 6.668 -19.250 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 5.335 -18.480 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 5.335 -16.940 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 4.001 -19.250 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 4.001 -20.790 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 6.668 -20.790 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 9.336 -19.250 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 9.336 -20.790 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 8.002 -12.320 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 56 CONECT 4 3 5 42 CONECT 5 4 6 41 CONECT 6 5 7 8 CONECT 7 6 2 CONECT 8 6 9 CONECT 9 8 10 CONECT 10 9 11 15 CONECT 11 10 12 40 CONECT 12 11 13 39 CONECT 13 12 14 38 CONECT 14 13 15 16 CONECT 15 14 10 CONECT 16 14 17 CONECT 17 16 18 26 CONECT 18 17 19 30 CONECT 19 18 20 CONECT 20 19 21 25 CONECT 21 20 22 CONECT 22 21 23 29 CONECT 23 22 24 CONECT 24 23 25 28 CONECT 25 24 20 26 CONECT 26 25 17 27 CONECT 27 26 CONECT 28 24 CONECT 29 22 CONECT 30 18 31 35 CONECT 31 30 32 CONECT 32 31 33 37 CONECT 33 32 34 36 CONECT 34 33 35 CONECT 35 34 30 CONECT 36 33 CONECT 37 32 CONECT 38 13 CONECT 39 12 CONECT 40 11 CONECT 41 5 CONECT 42 4 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 50 CONECT 46 45 47 CONECT 47 46 48 54 CONECT 48 47 49 53 CONECT 49 48 50 51 CONECT 50 49 45 CONECT 51 49 52 CONECT 52 51 CONECT 53 48 CONECT 54 47 55 CONECT 55 54 CONECT 56 3 MASTER 0 0 0 0 0 0 0 0 56 0 122 0 END SMILES for NP0139113 (Heteronoside)COC1=CC(=CC(OC)=C1O)C(=O)OC1C(O)C(C)OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C1O INCHI for NP0139113 (Heteronoside)InChI=1S/C36H38O20/c1-12-24(41)32(55-34(48)14-7-20(49-2)25(42)21(8-14)50-3)30(47)35(52-12)51-11-22-26(43)28(45)29(46)36(54-22)56-33-27(44)23-18(40)9-15(37)10-19(23)53-31(33)13-4-5-16(38)17(39)6-13/h4-10,12,22,24,26,28-30,32,35-43,45-47H,11H2,1-3H3 3D Structure for NP0139113 (Heteronoside) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C36H38O20 | |||||||||||||||
Average Mass | 790.6800 Da | |||||||||||||||
Monoisotopic Mass | 790.19564 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | COC1=CC(=CC(OC)=C1O)C(=O)OC1C(O)C(C)OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C1O | |||||||||||||||
InChI Identifier | InChI=1S/C36H38O20/c1-12-24(41)32(55-34(48)14-7-20(49-2)25(42)21(8-14)50-3)30(47)35(52-12)51-11-22-26(43)28(45)29(46)36(54-22)56-33-27(44)23-18(40)9-15(37)10-19(23)53-31(33)13-4-5-16(38)17(39)6-13/h4-10,12,22,24,26,28-30,32,35-43,45-47H,11H2,1-3H3 | |||||||||||||||
InChI Key | LOMRWTBYEBGQIJ-UHFFFAOYSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
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 | Not Available |