Showing NP-Card for 6-Acetylacteoside (NP0139118)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 19:40:07 UTC | |||||||||||||||
Updated at | 2022-06-29 19:40:07 UTC | |||||||||||||||
NP-MRD ID | NP0139118 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | 6-Acetylacteoside | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0139118 (6-Acetylacteoside)Mrv1652306292221402D 47 50 0 0 0 0 999 V2000 -3.5724 2.0625 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 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -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 -2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 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 -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 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 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 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 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 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 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 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 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 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 O 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 -0.7145 2.0625 0.0000 O 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 -0.0000 3.3000 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 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 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 -2.8579 3.3000 0.0000 O 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 -3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 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 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 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 23 26 1 0 0 0 0 22 27 1 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 11 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 36 41 1 0 0 0 0 39 42 1 0 0 0 0 38 43 1 0 0 0 0 10 44 1 0 0 0 0 5 45 1 0 0 0 0 4 46 1 0 0 0 0 3 47 1 0 0 0 0 M END 3D MOL for NP0139118 (6-Acetylacteoside)RDKit 3D 85 88 0 0 0 0 0 0 0 0999 V2000 -1.1161 3.8130 4.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2994 2.3424 4.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 1.6569 5.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 1.6726 3.1995 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9529 0.2693 3.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 -0.2752 1.8376 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0898 -0.0597 1.9398 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 -0.6656 0.9195 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0874 -0.1339 0.9242 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1326 -1.0013 0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 -1.8476 2.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2896 -2.7717 2.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5014 -2.4650 2.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5460 -3.3548 2.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 -4.5857 2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4395 -5.5044 1.9485 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1641 -4.8969 1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9466 -6.1130 0.8663 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 -3.9922 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 -0.3147 -0.4596 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2177 0.0516 -1.3504 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 0.8650 -0.2275 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0078 1.4123 -1.4382 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 2.7185 -1.6107 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6955 3.4995 -1.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 4.8471 -1.7666 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9980 5.6106 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 5.1714 -2.0499 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1966 6.5183 -2.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4372 4.3257 -3.2155 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5890 4.5070 -4.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 2.8797 -2.7863 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9679 2.1327 -3.8901 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 0.3702 0.5702 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6001 -0.6454 -0.0739 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9784 -0.5174 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4956 0.5118 0.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 -1.5505 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1040 -1.4500 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9696 -2.4363 -1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4924 -3.5882 -2.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3667 -4.5079 -2.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7214 -4.2629 -2.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5690 -5.1851 -3.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1934 -3.1140 -2.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5656 -2.8388 -2.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3256 -2.2001 -1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 4.1005 4.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 3.9924 5.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9216 4.3060 3.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0573 0.1563 2.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 -0.2915 3.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 -1.3753 1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 -1.7543 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 -1.6058 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0711 -0.3768 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1685 -1.1598 3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 -2.4744 2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6459 -1.5003 3.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5097 -3.0970 3.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3484 -5.3210 2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0392 -6.3051 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -4.2434 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 -1.1653 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -0.3689 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 1.5578 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 3.0052 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 5.2216 -2.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 6.0601 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 6.4940 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 5.0058 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 4.8803 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 6.9693 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4726 4.6006 -3.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 5.1568 -4.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 2.5271 -2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6757 1.5241 -4.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 1.1658 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 -2.4200 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5390 -0.5510 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4606 -3.8257 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0135 -5.4237 -3.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5695 -5.0577 -3.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9253 -1.9885 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7763 -1.3154 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 27 26 1 0 26 25 1 0 25 24 1 0 24 23 1 0 23 22 1 0 22 20 1 0 20 21 1 0 20 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 19 2 0 19 17 1 0 17 18 1 0 17 15 2 0 15 16 1 0 15 14 1 0 14 13 2 0 8 7 1 0 7 6 1 0 6 5 1 0 5 4 1 0 4 2 1 0 2 1 1 0 2 3 2 0 6 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 2 0 39 40 1 0 40 47 2 0 47 45 1 0 45 46 1 0 45 43 2 0 43 44 1 0 43 42 1 0 42 41 2 0 24 32 1 0 32 33 1 0 32 30 1 0 30 31 1 0 30 28 1 0 28 29 1 0 28 26 1 0 34 22 1 0 41 40 1 0 13 12 1 0 27 69 1 0 27 70 1 0 27 71 1 0 26 68 1 6 24 67 1 1 22 66 1 1 20 64 1 6 21 65 1 0 8 54 1 1 10 55 1 0 10 56 1 0 11 57 1 0 11 58 1 0 19 63 1 0 18 62 1 0 16 61 1 0 14 60 1 0 13 59 1 0 6 53 1 6 5 51 1 0 5 52 1 0 1 48 1 0 1 49 1 0 1 50 1 0 34 78 1 1 38 79 1 0 39 80 1 0 47 85 1 0 46 84 1 0 44 83 1 0 42 82 1 0 41 81 1 0 32 76 1 1 33 77 1 0 30 74 1 6 31 75 1 0 28 72 1 1 29 73 1 0 M END 3D SDF for NP0139118 (6-Acetylacteoside)Mrv1652306292221402D 47 50 0 0 0 0 999 V2000 -3.5724 2.0625 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 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -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 -2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 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 -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 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 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 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 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 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 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 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 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 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 O 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 -0.7145 2.0625 0.0000 O 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 -0.0000 3.3000 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 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 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 -2.8579 3.3000 0.0000 O 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 -3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 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 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 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 23 26 1 0 0 0 0 22 27 1 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 11 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 36 41 1 0 0 0 0 39 42 1 0 0 0 0 38 43 1 0 0 0 0 10 44 1 0 0 0 0 5 45 1 0 0 0 0 4 46 1 0 0 0 0 3 47 1 0 0 0 0 M END > <DATABASE_ID> NP0139118 > <DATABASE_NAME> NP-MRD > <SMILES> CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(COC(C)=O)C2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1S/C31H38O16/c1-14-24(38)25(39)26(40)31(44-14)47-29-27(41)30(42-10-9-17-4-7-19(34)21(36)12-17)45-22(13-43-15(2)32)28(29)46-23(37)8-5-16-3-6-18(33)20(35)11-16/h3-8,11-12,14,22,24-31,33-36,38-41H,9-10,13H2,1-2H3/b8-5+ > <INCHI_KEY> JBGBPOYDCGQCJC-VMPITWQZSA-N > <FORMULA> C31H38O16 > <MOLECULAR_WEIGHT> 666.629 > <EXACT_MASS> 666.215985144 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 85 > <JCHEM_AVERAGE_POLARIZABILITY> 66.1511088256081 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(acetyloxy)methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate > <ALOGPS_LOGP> 2.07 > <JCHEM_LOGP> 1.2605507706666668 > <ALOGPS_LOGS> -2.98 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.643141761158276 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.010190894666037 > <JCHEM_PKA_STRONGEST_BASIC> -3.612182608994768 > <JCHEM_POLAR_SURFACE_AREA> 251.35999999999996 > <JCHEM_REFRACTIVITY> 157.55460000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.95e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-[(acetyloxy)methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0139118 (6-Acetylacteoside)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 -6.668 3.850 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.668 2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.002 1.540 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -5.335 1.540 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 -4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.667 -0.000 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.334 2.310 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.000 1.540 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.000 -9.240 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 1.334 -11.550 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 4.001 -10.010 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 2.667 -0.000 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 1.334 2.310 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.334 3.850 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.000 4.620 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.000 6.160 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.334 6.930 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.667 6.160 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.001 6.930 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.001 8.470 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.667 9.240 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.334 8.470 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -5.335 9.240 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -5.335 6.160 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -4.001 2.310 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -9.336 2.310 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 47 CONECT 4 3 5 46 CONECT 5 4 6 45 CONECT 6 5 7 8 CONECT 7 6 2 CONECT 8 6 9 CONECT 9 8 10 14 CONECT 10 9 11 44 CONECT 11 10 12 33 CONECT 12 11 13 CONECT 13 12 14 28 CONECT 14 13 9 15 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 CONECT 20 19 21 25 CONECT 21 20 22 CONECT 22 21 23 27 CONECT 23 22 24 26 CONECT 24 23 25 CONECT 25 24 20 CONECT 26 23 CONECT 27 22 CONECT 28 13 29 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 CONECT 33 11 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 41 CONECT 37 36 38 CONECT 38 37 39 43 CONECT 39 38 40 42 CONECT 40 39 41 CONECT 41 40 36 CONECT 42 39 CONECT 43 38 CONECT 44 10 CONECT 45 5 CONECT 46 4 CONECT 47 3 MASTER 0 0 0 0 0 0 0 0 47 0 100 0 END SMILES for NP0139118 (6-Acetylacteoside)CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(COC(C)=O)C2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O INCHI for NP0139118 (6-Acetylacteoside)InChI=1S/C31H38O16/c1-14-24(38)25(39)26(40)31(44-14)47-29-27(41)30(42-10-9-17-4-7-19(34)21(36)12-17)45-22(13-43-15(2)32)28(29)46-23(37)8-5-16-3-6-18(33)20(35)11-16/h3-8,11-12,14,22,24-31,33-36,38-41H,9-10,13H2,1-2H3/b8-5+ 3D Structure for NP0139118 (6-Acetylacteoside) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C31H38O16 | |||||||||||||||
Average Mass | 666.6290 Da | |||||||||||||||
Monoisotopic Mass | 666.21599 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(COC(C)=O)C2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O | |||||||||||||||
InChI Identifier | InChI=1S/C31H38O16/c1-14-24(38)25(39)26(40)31(44-14)47-29-27(41)30(42-10-9-17-4-7-19(34)21(36)12-17)45-22(13-43-15(2)32)28(29)46-23(37)8-5-16-3-6-18(33)20(35)11-16/h3-8,11-12,14,22,24-31,33-36,38-41H,9-10,13H2,1-2H3/b8-5+ | |||||||||||||||
InChI Key | JBGBPOYDCGQCJC-VMPITWQZSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
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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 |