Showing NP-Card for isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside (NP0031417)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 22:30:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:59:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0031417 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside is found in Cucumis sativus. It was first documented in 2001 (Abou-Zaid,M. M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)Mrv1652306202100303D 110116 0 0 0 0 999 V2000 3.8049 3.3256 -2.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 2.6284 -3.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 1.2755 -4.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 0.7363 -3.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2568 -0.6146 -4.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 -1.3062 -3.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4916 -2.5841 -3.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2713 -3.1719 -4.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7772 -4.4198 -4.7493 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5613 -2.5002 -5.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 -1.2205 -5.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 2.9428 -4.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 4.2226 -4.1071 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2178 4.4044 -4.8629 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6673 3.3279 -4.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 3.3935 -5.1756 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7637 2.3186 -4.7428 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 1.0516 -5.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5698 -0.0688 -4.2492 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7702 0.0577 -2.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 0.3985 -2.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 0.6741 -4.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 0.4744 -1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 0.2007 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 0.2875 0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 0.0192 1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 0.1252 2.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 0.7516 4.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 0.8516 5.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 0.3352 5.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 0.3559 6.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.2383 7.2475 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3576 0.6656 8.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 1.4705 9.3269 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0132 0.8236 10.1294 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3944 -0.4764 10.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 1.5604 10.1319 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3066 2.3675 11.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 2.1923 9.2455 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7847 2.2123 9.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 1.4217 7.9348 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5983 2.1456 7.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9486 -0.2904 3.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.3889 2.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -0.3344 1.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 -0.4334 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 -0.7415 0.8606 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -0.1464 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 -0.2208 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7145 -0.5686 -1.7254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 -1.3545 -4.8158 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1352 -1.6998 -5.8975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7761 -3.1238 -6.3328 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4314 -3.1733 -6.8081 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 -0.6840 -7.0388 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8727 -0.9444 -8.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 0.7299 -6.5146 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0334 1.6728 -7.5763 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 4.6987 -4.8271 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9053 4.8152 -5.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 5.8892 -5.1938 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3963 7.1152 -4.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 5.7674 -4.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4267 6.8333 -4.9912 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 0.7508 -4.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 1.2994 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1723 -0.8607 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0525 -3.1164 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5405 -4.7029 -5.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3918 -2.9472 -6.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 -0.7033 -6.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 5.0106 -4.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 4.2309 -3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 4.3155 -5.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7612 3.3306 -6.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 1.0876 -5.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 -0.0625 -3.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2715 1.6544 -4.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 0.7341 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 1.1792 4.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9067 1.3276 6.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 2.2153 6.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 2.4695 9.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 1.4226 11.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 0.7101 9.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 -0.9863 9.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 0.5700 10.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 1.8063 11.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 3.2439 9.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 2.5938 10.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1387 0.4426 8.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3901 2.2896 7.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 -0.6997 3.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 -0.8788 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 -0.5680 2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9947 -0.7423 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 -1.7150 -5.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 -3.4790 -7.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 -3.8160 -5.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 -2.8452 -6.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -0.6970 -7.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 -1.6923 -8.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 0.8390 -6.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5204 1.3092 -8.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9056 4.7275 -3.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 3.9393 -5.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 5.9738 -6.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 7.0490 -5.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 5.8839 -3.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 7.6437 -4.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 48 46 1 0 0 0 0 46 45 1 0 0 0 0 45 26 2 0 0 0 0 26 25 1 0 0 0 0 46 47 2 0 0 0 0 21 22 1 0 0 0 0 35 36 1 0 0 0 0 49 50 1 0 0 0 0 32 41 1 0 0 0 0 26 27 1 0 0 0 0 19 18 1 0 0 0 0 27 28 2 0 0 0 0 18 57 1 0 0 0 0 28 29 1 0 0 0 0 57 55 1 0 0 0 0 29 30 2 0 0 0 0 55 52 1 0 0 0 0 30 43 1 0 0 0 0 52 51 1 0 0 0 0 43 44 2 0 0 0 0 44 27 1 0 0 0 0 30 31 1 0 0 0 0 51 19 1 0 0 0 0 55 56 1 0 0 0 0 57 58 1 0 0 0 0 18 17 1 0 0 0 0 41 39 1 0 0 0 0 48 49 2 0 0 0 0 49 20 1 0 0 0 0 39 37 1 0 0 0 0 16 59 1 0 0 0 0 59 61 1 0 0 0 0 61 63 1 0 0 0 0 63 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 63 64 1 0 0 0 0 61 62 1 0 0 0 0 59 60 1 0 0 0 0 13 12 1 0 0 0 0 20 21 2 0 0 0 0 53 54 1 0 0 0 0 37 34 1 0 0 0 0 21 23 1 0 0 0 0 7 8 2 0 0 0 0 23 24 2 0 0 0 0 8 10 1 0 0 0 0 24 48 1 0 0 0 0 10 11 2 0 0 0 0 34 33 1 0 0 0 0 11 5 1 0 0 0 0 33 32 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 4 1 0 0 0 0 37 38 1 0 0 0 0 4 3 2 0 0 0 0 39 40 1 0 0 0 0 3 2 1 0 0 0 0 2 12 1 0 0 0 0 41 42 1 0 0 0 0 8 9 1 0 0 0 0 24 25 1 0 0 0 0 2 1 2 0 0 0 0 34 35 1 0 0 0 0 32 31 1 0 0 0 0 52 53 1 0 0 0 0 19 20 1 0 0 0 0 14 13 1 0 0 0 0 16 17 1 0 0 0 0 32 82 1 6 0 0 0 37 87 1 1 0 0 0 38 88 1 0 0 0 0 39 89 1 6 0 0 0 40 90 1 0 0 0 0 41 91 1 1 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 34 83 1 6 0 0 0 36 86 1 0 0 0 0 42 92 1 0 0 0 0 19 77 1 1 0 0 0 55101 1 6 0 0 0 56102 1 0 0 0 0 57103 1 1 0 0 0 58104 1 0 0 0 0 18 76 1 6 0 0 0 53 98 1 0 0 0 0 53 99 1 0 0 0 0 52 97 1 1 0 0 0 23 79 1 0 0 0 0 45 95 1 0 0 0 0 22 78 1 0 0 0 0 50 96 1 0 0 0 0 28 80 1 0 0 0 0 29 81 1 0 0 0 0 43 93 1 0 0 0 0 44 94 1 0 0 0 0 16 75 1 6 0 0 0 63109 1 1 0 0 0 64110 1 0 0 0 0 61107 1 6 0 0 0 62108 1 0 0 0 0 59105 1 1 0 0 0 60106 1 0 0 0 0 13 72 1 0 0 0 0 13 73 1 0 0 0 0 14 74 1 6 0 0 0 54100 1 0 0 0 0 7 68 1 0 0 0 0 10 70 1 0 0 0 0 11 71 1 0 0 0 0 6 67 1 0 0 0 0 4 66 1 0 0 0 0 3 65 1 0 0 0 0 9 69 1 0 0 0 0 M END 3D MOL for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)RDKit 3D 110116 0 0 0 0 0 0 0 0999 V2000 3.8049 3.3256 -2.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 2.6284 -3.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 1.2755 -4.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 0.7363 -3.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2568 -0.6146 -4.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 -1.3062 -3.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4916 -2.5841 -3.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2713 -3.1719 -4.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7772 -4.4198 -4.7493 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5613 -2.5002 -5.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 -1.2205 -5.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 2.9428 -4.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 4.2226 -4.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2178 4.4044 -4.8629 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6673 3.3279 -4.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 3.3935 -5.1756 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7637 2.3186 -4.7428 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 1.0516 -5.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5698 -0.0688 -4.2492 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7702 0.0577 -2.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 0.3985 -2.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 0.6741 -4.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 0.4744 -1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 0.2007 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 0.2875 0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 0.0192 1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 0.1252 2.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 0.7516 4.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 0.8516 5.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 0.3352 5.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 0.3559 6.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.2383 7.2475 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3576 0.6656 8.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 1.4705 9.3269 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0132 0.8236 10.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3944 -0.4764 10.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 1.5604 10.1319 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3066 2.3675 11.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 2.1923 9.2455 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7847 2.2123 9.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 1.4217 7.9348 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5983 2.1456 7.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9486 -0.2904 3.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.3889 2.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -0.3344 1.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 -0.4334 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 -0.7415 0.8606 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -0.1464 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 -0.2208 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7145 -0.5686 -1.7254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 -1.3545 -4.8158 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1352 -1.6998 -5.8975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7761 -3.1238 -6.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -3.1733 -6.8081 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 -0.6840 -7.0388 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8727 -0.9444 -8.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 0.7299 -6.5146 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0334 1.6728 -7.5763 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 4.6987 -4.8271 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9053 4.8152 -5.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 5.8892 -5.1938 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3963 7.1152 -4.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 5.7674 -4.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4267 6.8333 -4.9912 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 0.7508 -4.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 1.2994 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1723 -0.8607 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0525 -3.1164 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5405 -4.7029 -5.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3918 -2.9472 -6.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 -0.7033 -6.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 5.0106 -4.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 4.2309 -3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 4.3155 -5.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7612 3.3306 -6.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 1.0876 -5.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 -0.0625 -3.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2715 1.6544 -4.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 0.7341 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 1.1792 4.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9067 1.3276 6.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 2.2153 6.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 2.4695 9.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 1.4226 11.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 0.7101 9.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 -0.9863 9.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 0.5700 10.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 1.8063 11.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 3.2439 9.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 2.5938 10.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1387 0.4426 8.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3901 2.2896 7.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 -0.6997 3.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 -0.8788 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 -0.5680 2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9947 -0.7423 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 -1.7150 -5.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 -3.4790 -7.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 -3.8160 -5.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 -2.8452 -6.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -0.6970 -7.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 -1.6923 -8.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 0.8390 -6.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5204 1.3092 -8.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9056 4.7275 -3.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 3.9393 -5.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 5.9738 -6.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 7.0490 -5.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 5.8839 -3.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 7.6437 -4.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 48 46 1 0 46 45 1 0 45 26 2 0 26 25 1 0 46 47 2 0 21 22 1 0 35 36 1 0 49 50 1 0 32 41 1 0 26 27 1 0 19 18 1 0 27 28 2 0 18 57 1 0 28 29 1 0 57 55 1 0 29 30 2 0 55 52 1 0 30 43 1 0 52 51 1 0 43 44 2 0 44 27 1 0 30 31 1 0 51 19 1 0 55 56 1 0 57 58 1 0 18 17 1 0 41 39 1 0 48 49 2 0 49 20 1 0 39 37 1 0 16 59 1 0 59 61 1 0 61 63 1 0 63 14 1 0 14 15 1 0 15 16 1 0 63 64 1 0 61 62 1 0 59 60 1 0 13 12 1 0 20 21 2 0 53 54 1 0 37 34 1 0 21 23 1 0 7 8 2 0 23 24 2 0 8 10 1 0 24 48 1 0 10 11 2 0 34 33 1 0 11 5 1 0 33 32 1 0 5 6 2 0 6 7 1 0 5 4 1 0 37 38 1 0 4 3 2 0 39 40 1 0 3 2 1 0 2 12 1 0 41 42 1 0 8 9 1 0 24 25 1 0 2 1 2 0 34 35 1 0 32 31 1 0 52 53 1 0 19 20 1 0 14 13 1 0 16 17 1 0 32 82 1 6 37 87 1 1 38 88 1 0 39 89 1 6 40 90 1 0 41 91 1 1 35 84 1 0 35 85 1 0 34 83 1 6 36 86 1 0 42 92 1 0 19 77 1 1 55101 1 6 56102 1 0 57103 1 1 58104 1 0 18 76 1 6 53 98 1 0 53 99 1 0 52 97 1 1 23 79 1 0 45 95 1 0 22 78 1 0 50 96 1 0 28 80 1 0 29 81 1 0 43 93 1 0 44 94 1 0 16 75 1 6 63109 1 1 64110 1 0 61107 1 6 62108 1 0 59105 1 1 60106 1 0 13 72 1 0 13 73 1 0 14 74 1 6 54100 1 0 7 68 1 0 10 70 1 0 11 71 1 0 6 67 1 0 4 66 1 0 3 65 1 0 9 69 1 0 M END 3D SDF for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)Mrv1652306202100303D 110116 0 0 0 0 999 V2000 3.8049 3.3256 -2.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 2.6284 -3.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 1.2755 -4.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 0.7363 -3.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2568 -0.6146 -4.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 -1.3062 -3.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4916 -2.5841 -3.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2713 -3.1719 -4.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7772 -4.4198 -4.7493 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5613 -2.5002 -5.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 -1.2205 -5.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 2.9428 -4.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 4.2226 -4.1071 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2178 4.4044 -4.8629 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6673 3.3279 -4.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 3.3935 -5.1756 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7637 2.3186 -4.7428 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 1.0516 -5.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5698 -0.0688 -4.2492 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7702 0.0577 -2.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 0.3985 -2.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 0.6741 -4.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 0.4744 -1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 0.2007 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 0.2875 0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 0.0192 1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 0.1252 2.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 0.7516 4.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 0.8516 5.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 0.3352 5.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 0.3559 6.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.2383 7.2475 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3576 0.6656 8.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 1.4705 9.3269 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0132 0.8236 10.1294 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3944 -0.4764 10.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 1.5604 10.1319 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3066 2.3675 11.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 2.1923 9.2455 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7847 2.2123 9.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 1.4217 7.9348 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5983 2.1456 7.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9486 -0.2904 3.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.3889 2.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -0.3344 1.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 -0.4334 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 -0.7415 0.8606 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -0.1464 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 -0.2208 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7145 -0.5686 -1.7254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 -1.3545 -4.8158 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1352 -1.6998 -5.8975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7761 -3.1238 -6.3328 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4314 -3.1733 -6.8081 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 -0.6840 -7.0388 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8727 -0.9444 -8.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 0.7299 -6.5146 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0334 1.6728 -7.5763 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 4.6987 -4.8271 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9053 4.8152 -5.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 5.8892 -5.1938 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3963 7.1152 -4.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 5.7674 -4.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4267 6.8333 -4.9912 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 0.7508 -4.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 1.2994 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1723 -0.8607 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0525 -3.1164 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5405 -4.7029 -5.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3918 -2.9472 -6.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 -0.7033 -6.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 5.0106 -4.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 4.2309 -3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 4.3155 -5.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7612 3.3306 -6.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 1.0876 -5.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 -0.0625 -3.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2715 1.6544 -4.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 0.7341 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 1.1792 4.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9067 1.3276 6.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 2.2153 6.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 2.4695 9.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 1.4226 11.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 0.7101 9.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 -0.9863 9.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 0.5700 10.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 1.8063 11.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 3.2439 9.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 2.5938 10.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1387 0.4426 8.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3901 2.2896 7.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 -0.6997 3.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 -0.8788 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 -0.5680 2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9947 -0.7423 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 -1.7150 -5.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 -3.4790 -7.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 -3.8160 -5.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 -2.8452 -6.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -0.6970 -7.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 -1.6923 -8.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 0.8390 -6.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5204 1.3092 -8.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9056 4.7275 -3.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 3.9393 -5.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 5.9738 -6.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 7.0490 -5.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 5.8839 -3.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 7.6437 -4.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 48 46 1 0 0 0 0 46 45 1 0 0 0 0 45 26 2 0 0 0 0 26 25 1 0 0 0 0 46 47 2 0 0 0 0 21 22 1 0 0 0 0 35 36 1 0 0 0 0 49 50 1 0 0 0 0 32 41 1 0 0 0 0 26 27 1 0 0 0 0 19 18 1 0 0 0 0 27 28 2 0 0 0 0 18 57 1 0 0 0 0 28 29 1 0 0 0 0 57 55 1 0 0 0 0 29 30 2 0 0 0 0 55 52 1 0 0 0 0 30 43 1 0 0 0 0 52 51 1 0 0 0 0 43 44 2 0 0 0 0 44 27 1 0 0 0 0 30 31 1 0 0 0 0 51 19 1 0 0 0 0 55 56 1 0 0 0 0 57 58 1 0 0 0 0 18 17 1 0 0 0 0 41 39 1 0 0 0 0 48 49 2 0 0 0 0 49 20 1 0 0 0 0 39 37 1 0 0 0 0 16 59 1 0 0 0 0 59 61 1 0 0 0 0 61 63 1 0 0 0 0 63 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 63 64 1 0 0 0 0 61 62 1 0 0 0 0 59 60 1 0 0 0 0 13 12 1 0 0 0 0 20 21 2 0 0 0 0 53 54 1 0 0 0 0 37 34 1 0 0 0 0 21 23 1 0 0 0 0 7 8 2 0 0 0 0 23 24 2 0 0 0 0 8 10 1 0 0 0 0 24 48 1 0 0 0 0 10 11 2 0 0 0 0 34 33 1 0 0 0 0 11 5 1 0 0 0 0 33 32 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 4 1 0 0 0 0 37 38 1 0 0 0 0 4 3 2 0 0 0 0 39 40 1 0 0 0 0 3 2 1 0 0 0 0 2 12 1 0 0 0 0 41 42 1 0 0 0 0 8 9 1 0 0 0 0 24 25 1 0 0 0 0 2 1 2 0 0 0 0 34 35 1 0 0 0 0 32 31 1 0 0 0 0 52 53 1 0 0 0 0 19 20 1 0 0 0 0 14 13 1 0 0 0 0 16 17 1 0 0 0 0 32 82 1 6 0 0 0 37 87 1 1 0 0 0 38 88 1 0 0 0 0 39 89 1 6 0 0 0 40 90 1 0 0 0 0 41 91 1 1 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 34 83 1 6 0 0 0 36 86 1 0 0 0 0 42 92 1 0 0 0 0 19 77 1 1 0 0 0 55101 1 6 0 0 0 56102 1 0 0 0 0 57103 1 1 0 0 0 58104 1 0 0 0 0 18 76 1 6 0 0 0 53 98 1 0 0 0 0 53 99 1 0 0 0 0 52 97 1 1 0 0 0 23 79 1 0 0 0 0 45 95 1 0 0 0 0 22 78 1 0 0 0 0 50 96 1 0 0 0 0 28 80 1 0 0 0 0 29 81 1 0 0 0 0 43 93 1 0 0 0 0 44 94 1 0 0 0 0 16 75 1 6 0 0 0 63109 1 1 0 0 0 64110 1 0 0 0 0 61107 1 6 0 0 0 62108 1 0 0 0 0 59105 1 1 0 0 0 60106 1 0 0 0 0 13 72 1 0 0 0 0 13 73 1 0 0 0 0 14 74 1 6 0 0 0 54100 1 0 0 0 0 7 68 1 0 0 0 0 10 70 1 0 0 0 0 11 71 1 0 0 0 0 6 67 1 0 0 0 0 4 66 1 0 0 0 0 3 65 1 0 0 0 0 9 69 1 0 0 0 0 M END > <DATABASE_ID> NP0031417 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[C@@]3([H])C3=C(O[H])C([H])=C4OC(=C([H])C(=O)C4=C3O[H])C3=C([H])C([H])=C(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])=C3[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+/t24-,25+,26-,30+,31-,32-,34-,35+,36+,37+,38-,39+,40-,41+,42+/m1/s1 > <INCHI_KEY> QYVCMCHTBHFWCZ-OIHVSQFBSA-N > <FORMULA> C42H46O22 > <MOLECULAR_WEIGHT> 902.808 > <EXACT_MASS> 902.248073121 > <JCHEM_ACCEPTOR_COUNT> 21 > <JCHEM_ATOM_COUNT> 110 > <JCHEM_AVERAGE_POLARIZABILITY> 90.1270403664794 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 13 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate > <ALOGPS_LOGP> 0.59 > <JCHEM_LOGP> -1.3592101140000015 > <ALOGPS_LOGS> -2.87 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.745979289180175 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.138473166327281 > <JCHEM_PKA_STRONGEST_BASIC> -3.6559951456382347 > <JCHEM_POLAR_SURFACE_AREA> 361.74000000000007 > <JCHEM_REFRACTIVITY> 212.13850000000008 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.23e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)RDKit 3D 110116 0 0 0 0 0 0 0 0999 V2000 3.8049 3.3256 -2.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 2.6284 -3.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 1.2755 -4.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 0.7363 -3.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2568 -0.6146 -4.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 -1.3062 -3.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4916 -2.5841 -3.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2713 -3.1719 -4.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7772 -4.4198 -4.7493 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5613 -2.5002 -5.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 -1.2205 -5.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 2.9428 -4.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 4.2226 -4.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2178 4.4044 -4.8629 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6673 3.3279 -4.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 3.3935 -5.1756 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7637 2.3186 -4.7428 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 1.0516 -5.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5698 -0.0688 -4.2492 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7702 0.0577 -2.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 0.3985 -2.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 0.6741 -4.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 0.4744 -1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 0.2007 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 0.2875 0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 0.0192 1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 0.1252 2.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 0.7516 4.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 0.8516 5.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 0.3352 5.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 0.3559 6.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.2383 7.2475 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3576 0.6656 8.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 1.4705 9.3269 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0132 0.8236 10.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3944 -0.4764 10.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 1.5604 10.1319 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3066 2.3675 11.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 2.1923 9.2455 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7847 2.2123 9.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 1.4217 7.9348 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5983 2.1456 7.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9486 -0.2904 3.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.3889 2.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -0.3344 1.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 -0.4334 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 -0.7415 0.8606 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -0.1464 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 -0.2208 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7145 -0.5686 -1.7254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 -1.3545 -4.8158 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1352 -1.6998 -5.8975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7761 -3.1238 -6.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -3.1733 -6.8081 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 -0.6840 -7.0388 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8727 -0.9444 -8.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 0.7299 -6.5146 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0334 1.6728 -7.5763 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 4.6987 -4.8271 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9053 4.8152 -5.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 5.8892 -5.1938 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3963 7.1152 -4.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 5.7674 -4.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4267 6.8333 -4.9912 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 0.7508 -4.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 1.2994 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1723 -0.8607 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0525 -3.1164 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5405 -4.7029 -5.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3918 -2.9472 -6.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 -0.7033 -6.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 5.0106 -4.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 4.2309 -3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 4.3155 -5.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7612 3.3306 -6.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 1.0876 -5.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 -0.0625 -3.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2715 1.6544 -4.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 0.7341 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 1.1792 4.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9067 1.3276 6.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 2.2153 6.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 2.4695 9.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 1.4226 11.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 0.7101 9.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 -0.9863 9.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 0.5700 10.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 1.8063 11.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 3.2439 9.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 2.5938 10.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1387 0.4426 8.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3901 2.2896 7.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 -0.6997 3.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 -0.8788 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 -0.5680 2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9947 -0.7423 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 -1.7150 -5.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 -3.4790 -7.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 -3.8160 -5.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 -2.8452 -6.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -0.6970 -7.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 -1.6923 -8.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 0.8390 -6.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5204 1.3092 -8.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9056 4.7275 -3.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 3.9393 -5.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 5.9738 -6.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 7.0490 -5.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 5.8839 -3.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 7.6437 -4.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 48 46 1 0 46 45 1 0 45 26 2 0 26 25 1 0 46 47 2 0 21 22 1 0 35 36 1 0 49 50 1 0 32 41 1 0 26 27 1 0 19 18 1 0 27 28 2 0 18 57 1 0 28 29 1 0 57 55 1 0 29 30 2 0 55 52 1 0 30 43 1 0 52 51 1 0 43 44 2 0 44 27 1 0 30 31 1 0 51 19 1 0 55 56 1 0 57 58 1 0 18 17 1 0 41 39 1 0 48 49 2 0 49 20 1 0 39 37 1 0 16 59 1 0 59 61 1 0 61 63 1 0 63 14 1 0 14 15 1 0 15 16 1 0 63 64 1 0 61 62 1 0 59 60 1 0 13 12 1 0 20 21 2 0 53 54 1 0 37 34 1 0 21 23 1 0 7 8 2 0 23 24 2 0 8 10 1 0 24 48 1 0 10 11 2 0 34 33 1 0 11 5 1 0 33 32 1 0 5 6 2 0 6 7 1 0 5 4 1 0 37 38 1 0 4 3 2 0 39 40 1 0 3 2 1 0 2 12 1 0 41 42 1 0 8 9 1 0 24 25 1 0 2 1 2 0 34 35 1 0 32 31 1 0 52 53 1 0 19 20 1 0 14 13 1 0 16 17 1 0 32 82 1 6 37 87 1 1 38 88 1 0 39 89 1 6 40 90 1 0 41 91 1 1 35 84 1 0 35 85 1 0 34 83 1 6 36 86 1 0 42 92 1 0 19 77 1 1 55101 1 6 56102 1 0 57103 1 1 58104 1 0 18 76 1 6 53 98 1 0 53 99 1 0 52 97 1 1 23 79 1 0 45 95 1 0 22 78 1 0 50 96 1 0 28 80 1 0 29 81 1 0 43 93 1 0 44 94 1 0 16 75 1 6 63109 1 1 64110 1 0 61107 1 6 62108 1 0 59105 1 1 60106 1 0 13 72 1 0 13 73 1 0 14 74 1 6 54100 1 0 7 68 1 0 10 70 1 0 11 71 1 0 6 67 1 0 4 66 1 0 3 65 1 0 9 69 1 0 M END PDB for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 O UNK 0 3.805 3.326 -2.976 0.00 0.00 O+0 HETATM 2 C UNK 0 3.233 2.628 -3.797 0.00 0.00 C+0 HETATM 3 C UNK 0 3.652 1.276 -4.213 0.00 0.00 C+0 HETATM 4 C UNK 0 4.769 0.736 -3.703 0.00 0.00 C+0 HETATM 5 C UNK 0 5.257 -0.615 -4.016 0.00 0.00 C+0 HETATM 6 C UNK 0 5.990 -1.306 -3.041 0.00 0.00 C+0 HETATM 7 C UNK 0 6.492 -2.584 -3.300 0.00 0.00 C+0 HETATM 8 C UNK 0 6.271 -3.172 -4.539 0.00 0.00 C+0 HETATM 9 O UNK 0 6.777 -4.420 -4.749 0.00 0.00 O+0 HETATM 10 C UNK 0 5.561 -2.500 -5.527 0.00 0.00 C+0 HETATM 11 C UNK 0 5.060 -1.220 -5.266 0.00 0.00 C+0 HETATM 12 O UNK 0 2.096 2.943 -4.466 0.00 0.00 O+0 HETATM 13 C UNK 0 1.541 4.223 -4.107 0.00 0.00 C+0 HETATM 14 C UNK 0 0.218 4.404 -4.863 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.667 3.328 -4.487 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.922 3.393 -5.176 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.764 2.319 -4.743 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.373 1.052 -5.301 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.570 -0.069 -4.249 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.770 0.058 -2.963 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.410 0.399 -2.934 0.00 0.00 C+0 HETATM 22 O UNK 0 0.274 0.674 -4.081 0.00 0.00 O+0 HETATM 23 C UNK 0 0.317 0.474 -1.744 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.313 0.201 -0.536 0.00 0.00 C+0 HETATM 25 O UNK 0 0.453 0.288 0.599 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.143 0.019 1.821 0.00 0.00 C+0 HETATM 27 C UNK 0 0.770 0.125 2.974 0.00 0.00 C+0 HETATM 28 C UNK 0 0.381 0.752 4.167 0.00 0.00 C+0 HETATM 29 C UNK 0 1.264 0.852 5.251 0.00 0.00 C+0 HETATM 30 C UNK 0 2.555 0.335 5.155 0.00 0.00 C+0 HETATM 31 O UNK 0 3.507 0.356 6.133 0.00 0.00 O+0 HETATM 32 C UNK 0 3.309 1.238 7.247 0.00 0.00 C+0 HETATM 33 O UNK 0 2.358 0.666 8.159 0.00 0.00 O+0 HETATM 34 C UNK 0 2.147 1.470 9.327 0.00 0.00 C+0 HETATM 35 C UNK 0 1.013 0.824 10.129 0.00 0.00 C+0 HETATM 36 O UNK 0 1.394 -0.476 10.574 0.00 0.00 O+0 HETATM 37 C UNK 0 3.450 1.560 10.132 0.00 0.00 C+0 HETATM 38 O UNK 0 3.307 2.368 11.304 0.00 0.00 O+0 HETATM 39 C UNK 0 4.524 2.192 9.245 0.00 0.00 C+0 HETATM 40 O UNK 0 5.785 2.212 9.935 0.00 0.00 O+0 HETATM 41 C UNK 0 4.681 1.422 7.935 0.00 0.00 C+0 HETATM 42 O UNK 0 5.598 2.146 7.098 0.00 0.00 O+0 HETATM 43 C UNK 0 2.949 -0.290 3.971 0.00 0.00 C+0 HETATM 44 C UNK 0 2.070 -0.389 2.888 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.428 -0.334 1.970 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.281 -0.433 0.777 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.465 -0.742 0.861 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.659 -0.146 -0.523 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.384 -0.221 -1.725 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.715 -0.569 -1.725 0.00 0.00 O+0 HETATM 51 O UNK 0 -2.256 -1.355 -4.816 0.00 0.00 O+0 HETATM 52 C UNK 0 -3.135 -1.700 -5.898 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.776 -3.124 -6.333 0.00 0.00 C+0 HETATM 54 O UNK 0 -1.431 -3.173 -6.808 0.00 0.00 O+0 HETATM 55 C UNK 0 -2.976 -0.684 -7.039 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.873 -0.944 -8.125 0.00 0.00 O+0 HETATM 57 C UNK 0 -3.264 0.730 -6.515 0.00 0.00 C+0 HETATM 58 O UNK 0 -3.033 1.673 -7.576 0.00 0.00 O+0 HETATM 59 C UNK 0 -2.660 4.699 -4.827 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.905 4.815 -5.532 0.00 0.00 O+0 HETATM 61 C UNK 0 -1.781 5.889 -5.194 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.396 7.115 -4.768 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.407 5.767 -4.535 0.00 0.00 C+0 HETATM 64 O UNK 0 0.427 6.833 -4.991 0.00 0.00 O+0 HETATM 65 H UNK 0 3.006 0.751 -4.905 0.00 0.00 H+0 HETATM 66 H UNK 0 5.365 1.299 -2.985 0.00 0.00 H+0 HETATM 67 H UNK 0 6.172 -0.861 -2.066 0.00 0.00 H+0 HETATM 68 H UNK 0 7.053 -3.116 -2.537 0.00 0.00 H+0 HETATM 69 H UNK 0 6.540 -4.703 -5.648 0.00 0.00 H+0 HETATM 70 H UNK 0 5.392 -2.947 -6.501 0.00 0.00 H+0 HETATM 71 H UNK 0 4.524 -0.703 -6.057 0.00 0.00 H+0 HETATM 72 H UNK 0 2.254 5.011 -4.373 0.00 0.00 H+0 HETATM 73 H UNK 0 1.356 4.231 -3.026 0.00 0.00 H+0 HETATM 74 H UNK 0 0.425 4.316 -5.938 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.761 3.331 -6.258 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.341 1.088 -5.664 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.636 -0.063 -3.987 0.00 0.00 H+0 HETATM 78 H UNK 0 0.272 1.654 -4.154 0.00 0.00 H+0 HETATM 79 H UNK 0 1.372 0.734 -1.762 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.614 1.179 4.269 0.00 0.00 H+0 HETATM 81 H UNK 0 0.907 1.328 6.157 0.00 0.00 H+0 HETATM 82 H UNK 0 2.956 2.215 6.888 0.00 0.00 H+0 HETATM 83 H UNK 0 1.808 2.470 9.022 0.00 0.00 H+0 HETATM 84 H UNK 0 0.753 1.423 11.007 0.00 0.00 H+0 HETATM 85 H UNK 0 0.117 0.710 9.510 0.00 0.00 H+0 HETATM 86 H UNK 0 1.594 -0.986 9.764 0.00 0.00 H+0 HETATM 87 H UNK 0 3.800 0.570 10.450 0.00 0.00 H+0 HETATM 88 H UNK 0 2.878 1.806 11.979 0.00 0.00 H+0 HETATM 89 H UNK 0 4.285 3.244 9.042 0.00 0.00 H+0 HETATM 90 H UNK 0 5.588 2.594 10.815 0.00 0.00 H+0 HETATM 91 H UNK 0 5.139 0.443 8.124 0.00 0.00 H+0 HETATM 92 H UNK 0 6.390 2.290 7.654 0.00 0.00 H+0 HETATM 93 H UNK 0 3.953 -0.700 3.887 0.00 0.00 H+0 HETATM 94 H UNK 0 2.413 -0.879 1.978 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.887 -0.568 2.921 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.995 -0.742 -0.798 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.172 -1.715 -5.536 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.436 -3.479 -7.130 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.850 -3.816 -5.487 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.884 -2.845 -6.066 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.957 -0.697 -7.445 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.494 -1.692 -8.626 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.323 0.839 -6.250 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.520 1.309 -8.344 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.906 4.728 -3.758 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.333 3.939 -5.451 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.677 5.974 -6.283 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.326 7.049 -5.068 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.517 5.884 -3.449 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.116 7.644 -4.897 0.00 0.00 H+0 CONECT 1 2 CONECT 2 3 12 1 CONECT 3 4 2 65 CONECT 4 5 3 66 CONECT 5 11 6 4 CONECT 6 5 7 67 CONECT 7 8 6 68 CONECT 8 7 10 9 CONECT 9 8 69 CONECT 10 8 11 70 CONECT 11 10 5 71 CONECT 12 13 2 CONECT 13 12 14 72 73 CONECT 14 63 15 13 74 CONECT 15 14 16 CONECT 16 59 15 17 75 CONECT 17 18 16 CONECT 18 19 57 17 76 CONECT 19 18 51 20 77 CONECT 20 49 21 19 CONECT 21 22 20 23 CONECT 22 21 78 CONECT 23 21 24 79 CONECT 24 23 48 25 CONECT 25 26 24 CONECT 26 45 25 27 CONECT 27 26 28 44 CONECT 28 27 29 80 CONECT 29 28 30 81 CONECT 30 29 43 31 CONECT 31 30 32 CONECT 32 41 33 31 82 CONECT 33 34 32 CONECT 34 37 33 35 83 CONECT 35 36 34 84 85 CONECT 36 35 86 CONECT 37 39 34 38 87 CONECT 38 37 88 CONECT 39 41 37 40 89 CONECT 40 39 90 CONECT 41 32 39 42 91 CONECT 42 41 92 CONECT 43 30 44 93 CONECT 44 43 27 94 CONECT 45 46 26 95 CONECT 46 48 45 47 CONECT 47 46 CONECT 48 46 49 24 CONECT 49 50 48 20 CONECT 50 49 96 CONECT 51 52 19 CONECT 52 55 51 53 97 CONECT 53 54 52 98 99 CONECT 54 53 100 CONECT 55 57 52 56 101 CONECT 56 55 102 CONECT 57 18 55 58 103 CONECT 58 57 104 CONECT 59 16 61 60 105 CONECT 60 59 106 CONECT 61 59 63 62 107 CONECT 62 61 108 CONECT 63 61 14 64 109 CONECT 64 63 110 CONECT 65 3 CONECT 66 4 CONECT 67 6 CONECT 68 7 CONECT 69 9 CONECT 70 10 CONECT 71 11 CONECT 72 13 CONECT 73 13 CONECT 74 14 CONECT 75 16 CONECT 76 18 CONECT 77 19 CONECT 78 22 CONECT 79 23 CONECT 80 28 CONECT 81 29 CONECT 82 32 CONECT 83 34 CONECT 84 35 CONECT 85 35 CONECT 86 36 CONECT 87 37 CONECT 88 38 CONECT 89 39 CONECT 90 40 CONECT 91 41 CONECT 92 42 CONECT 93 43 CONECT 94 44 CONECT 95 45 CONECT 96 50 CONECT 97 52 CONECT 98 53 CONECT 99 53 CONECT 100 54 CONECT 101 55 CONECT 102 56 CONECT 103 57 CONECT 104 58 CONECT 105 59 CONECT 106 60 CONECT 107 61 CONECT 108 62 CONECT 109 63 CONECT 110 64 MASTER 0 0 0 0 0 0 0 0 110 0 232 0 END SMILES for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[C@@]3([H])C3=C(O[H])C([H])=C4OC(=C([H])C(=O)C4=C3O[H])C3=C([H])C([H])=C(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])=C3[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H] INCHI for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+/t24-,25+,26-,30+,31-,32-,34-,35+,36+,37+,38-,39+,40-,41+,42+/m1/s1 3D Structure for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C42H46O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 902.8080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 902.24807 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[C@@]3([H])C3=C(O[H])C([H])=C4OC(=C([H])C(=O)C4=C3O[H])C3=C([H])C([H])=C(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])=C3[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+/t24-,25+,26-,30+,31-,32-,34-,35+,36+,37+,38-,39+,40-,41+,42+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QYVCMCHTBHFWCZ-OIHVSQFBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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