Showing NP-Card for Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-glucoside) (NP0057872)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 03:14:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 03:14:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0057872 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-glucoside) is found in Dianella nigra and Dianella tasmanica. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0057872 (Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-glucoside))Mrv1652304282205142D 88 96 0 0 1 0 999 V2000 -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 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 0.0000 -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 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 1 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 2 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 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 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 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 O 0 3 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 2.1434 -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 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 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 1.4289 -4.9500 0.0000 O 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 4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 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 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 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 5.7750 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 4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 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 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 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 -1.4289 2.4750 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 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 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 -4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 8 7 1 6 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 8 13 1 0 0 0 0 12 14 1 6 0 0 0 14 15 1 0 0 0 0 11 16 1 1 0 0 0 10 17 1 6 0 0 0 9 18 1 6 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 2 22 1 0 0 0 0 21 23 1 0 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 28 30 1 6 0 0 0 30 31 1 0 0 0 0 27 32 1 6 0 0 0 26 33 1 6 0 0 0 25 34 1 6 0 0 0 20 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 35 40 1 0 0 0 0 39 41 1 0 0 0 0 42 41 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 42 47 1 0 0 0 0 46 48 1 6 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 54 59 1 0 0 0 0 57 60 1 0 0 0 0 45 61 1 1 0 0 0 44 62 1 6 0 0 0 43 63 1 6 0 0 0 38 64 1 0 0 0 0 37 65 1 0 0 0 0 66 65 1 6 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 66 71 1 0 0 0 0 70 72 1 6 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 74 76 1 0 0 0 0 76 77 2 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 78 83 1 0 0 0 0 81 84 1 0 0 0 0 69 85 1 1 0 0 0 68 86 1 1 0 0 0 67 87 1 6 0 0 0 1 88 1 0 0 0 0 M CHG 1 19 1 M END 3D MOL for NP0057872 (Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-glucoside))RDKit 3D 151159 0 0 0 0 0 0 0 0999 V2000 -4.2869 -0.1029 -7.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1276 -0.2429 -6.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2794 0.6865 -6.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4352 1.6237 -7.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5749 2.5135 -7.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5419 2.4369 -6.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5834 3.3461 -6.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6756 4.3290 -7.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7315 5.2227 -7.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7016 4.4003 -8.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6540 3.4971 -8.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9883 -1.2174 -5.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8838 -2.1121 -5.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9507 -3.0530 -4.1323 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0522 -2.3179 -3.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1039 -3.0967 -1.7978 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0871 -2.1029 -0.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 -1.5488 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6441 -1.8534 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5091 -1.2628 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -1.5045 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -0.5459 -0.5102 O 0 0 0 0 0 3 0 0 0 0 0 0 3.0260 -0.6374 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 0.4415 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1857 0.3742 -0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1007 1.4009 -0.6242 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8530 2.6520 -0.1051 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0907 3.5973 -1.1568 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5566 4.8340 -0.7574 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5303 5.7274 -1.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 6.9891 -1.6339 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5343 5.3665 0.2778 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1977 6.6404 0.6944 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4467 4.4412 1.4731 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3922 4.8354 2.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7044 2.9944 1.0971 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0551 2.7535 0.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7095 -0.7797 -1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8809 -1.8797 -1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3979 -3.0193 -2.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 -1.7814 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6844 -2.8095 -1.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 -2.6728 -1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4028 -3.6528 -1.5117 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 -4.9740 -1.8323 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5898 -5.1436 -2.7621 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 -6.4927 -2.9282 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0679 -7.2517 -1.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 -8.5989 -1.8796 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 -7.1798 -3.6898 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0697 -8.5527 -3.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5612 -6.8767 -3.0948 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9764 -8.0146 -2.3582 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 -5.6886 -2.2116 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5359 -5.9170 -1.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 -0.2542 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9347 0.1137 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 1.0935 2.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0573 1.8354 2.5664 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7130 1.3040 3.8333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 1.5544 3.9406 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2659 1.0200 5.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 1.6948 6.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9562 1.4504 7.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 0.5851 7.9148 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 2.2244 8.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5316 2.0030 9.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 2.6882 11.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 3.7211 10.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5186 4.3572 12.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 3.9533 13.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 4.5322 14.4937 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 2.9026 13.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 2.2886 12.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8857 3.0539 3.9234 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6185 3.3994 2.8006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 3.7969 3.8721 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2245 5.1712 3.7105 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 3.2897 2.8064 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6813 3.4173 3.2623 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 -0.5337 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3078 -0.1897 1.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 -0.6548 -8.8505 -2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -4.9279 -2.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1171 -6.5138 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2124 0.1984 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1347 1.7670 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 1.1403 3.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0241 -0.0595 5.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 1.1229 5.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 2.9803 8.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 1.2278 10.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 4.0737 9.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2194 5.1672 11.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 5.3256 14.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 2.5977 14.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9723 1.4758 12.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 3.3797 4.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 4.0577 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 3.6360 4.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 5.4356 2.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 3.8109 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3023 3.3574 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4632 0.5125 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4845 -4.5297 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7193 -2.6171 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6285 -5.5836 -2.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9425 -5.3140 -4.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9101 -3.7370 -4.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4551 -5.1803 -4.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 31 30 1 0 30 29 1 0 29 28 1 0 28 27 1 0 27 26 1 0 26 25 1 0 25 38 2 0 38 39 1 0 39 40 1 0 39 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 47 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 43 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 21 20 1 0 20 56 2 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 2 0 64 66 1 0 66 67 2 0 67 68 1 0 68 69 2 0 69 70 1 0 70 71 2 0 71 72 1 0 71 73 1 0 73 74 2 0 61 75 1 0 75 76 1 0 75 77 1 0 77 78 1 0 77 79 1 0 79 80 1 0 57 81 2 0 81 82 1 0 81 18 1 0 18 17 1 0 17 16 1 0 16 15 1 0 15 14 1 0 14 13 1 0 13 12 1 0 12 2 1 0 2 1 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 14 87 1 0 87 88 1 0 87 85 1 0 85 86 1 0 85 83 1 0 83 84 1 0 18 19 2 0 27 36 1 0 36 37 1 0 36 34 1 0 34 35 1 0 34 32 1 0 32 33 1 0 32 29 1 0 24 25 1 0 19 20 1 0 23 41 1 0 79 59 1 0 83 16 1 0 54 45 1 0 74 68 1 0 11 5 1 0 31106 1 0 30104 1 0 30105 1 0 29103 1 1 27102 1 1 38113 1 0 40114 1 0 42115 1 0 45116 1 1 47117 1 6 48118 1 0 48119 1 0 49120 1 0 50121 1 6 51122 1 0 52123 1 6 53124 1 0 54125 1 6 55126 1 0 24101 1 0 56127 1 0 59128 1 6 61129 1 6 62130 1 0 62131 1 0 66132 1 0 67133 1 0 69134 1 0 70135 1 0 72136 1 0 73137 1 0 74138 1 0 75139 1 1 76140 1 0 77141 1 1 78142 1 0 79143 1 6 80144 1 0 82145 1 0 16 99 1 1 14 98 1 1 13 96 1 0 13 97 1 0 3 89 1 0 4 90 1 0 6 91 1 0 7 92 1 0 9 93 1 0 10 94 1 0 11 95 1 0 87150 1 6 88151 1 0 85148 1 1 86149 1 0 83146 1 1 84147 1 0 19100 1 0 36111 1 1 37112 1 0 34109 1 1 35110 1 0 32107 1 6 33108 1 0 M CHG 1 22 1 M END 3D SDF for NP0057872 (Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-glucoside))Mrv1652304282205142D 88 96 0 0 1 0 999 V2000 -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 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 0.0000 -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 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 1 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 2 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 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 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 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 O 0 3 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 2.1434 -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 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 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 1.4289 -4.9500 0.0000 O 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 4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 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 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 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 5.7750 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 4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 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 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 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 -1.4289 2.4750 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 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 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 -4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 8 7 1 6 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 8 13 1 0 0 0 0 12 14 1 6 0 0 0 14 15 1 0 0 0 0 11 16 1 1 0 0 0 10 17 1 6 0 0 0 9 18 1 6 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 2 22 1 0 0 0 0 21 23 1 0 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 28 30 1 6 0 0 0 30 31 1 0 0 0 0 27 32 1 6 0 0 0 26 33 1 6 0 0 0 25 34 1 6 0 0 0 20 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 35 40 1 0 0 0 0 39 41 1 0 0 0 0 42 41 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 42 47 1 0 0 0 0 46 48 1 6 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 54 59 1 0 0 0 0 57 60 1 0 0 0 0 45 61 1 1 0 0 0 44 62 1 6 0 0 0 43 63 1 6 0 0 0 38 64 1 0 0 0 0 37 65 1 0 0 0 0 66 65 1 6 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 66 71 1 0 0 0 0 70 72 1 6 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 74 76 1 0 0 0 0 76 77 2 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 78 83 1 0 0 0 0 81 84 1 0 0 0 0 69 85 1 1 0 0 0 68 86 1 1 0 0 0 67 87 1 6 0 0 0 1 88 1 0 0 0 0 M CHG 1 19 1 M END > <DATABASE_ID> NP0057872 > <DATABASE_NAME> NP-MRD > <SMILES> OC[C@H]1O[C@@H](OC2=CC(O)=C3C=C(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C(=[O+]C3=C2)C2=CC(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@@H](O)[C@@H]3O)=C(O)C(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@@H]3O)=C2)[C@@H](O)[C@@H](O)[C@@H]1O > <INCHI_IDENTIFIER> InChI=1S/C57H62O31/c58-18-34-41(66)45(70)49(74)54(85-34)80-27-15-29(62)28-17-33(84-57-50(75)46(71)42(67)35(19-59)86-57)53(81-30(28)16-27)24-13-31(82-55-51(76)47(72)43(68)36(87-55)20-78-38(63)11-5-22-1-7-25(60)8-2-22)40(65)32(14-24)83-56-52(77)48(73)44(69)37(88-56)21-79-39(64)12-6-23-3-9-26(61)10-4-23/h1-17,34-37,41-52,54-59,66-77H,18-21H2,(H3-,60,61,62,63,64,65)/p+1/t34-,35+,36-,37-,41-,42-,43-,44-,45+,46-,47-,48+,49+,50-,51+,52+,54-,55-,56-,57-/m1/s1 > <INCHI_KEY> RRFVMPFCZKNXKT-MPKSUCNYSA-O > <FORMULA> C57H63O31 > <MOLECULAR_WEIGHT> 1244.099 > <EXACT_MASS> 1243.334781669 > <JCHEM_ACCEPTOR_COUNT> 29 > <JCHEM_ATOM_COUNT> 151 > <JCHEM_AVERAGE_POLARIZABILITY> 119.33434507388486 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 18 > <JCHEM_FORMAL_CHARGE> 1 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 5-hydroxy-2-(4-hydroxy-3-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > <ALOGPS_LOGP> 1.50 > <JCHEM_LOGP> -1.0599000000000003 > <ALOGPS_LOGS> -3.46 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 7.588120703126884 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.489787213651405 > <JCHEM_PKA_STRONGEST_BASIC> -3.9540604320249146 > <JCHEM_POLAR_SURFACE_AREA> 503.7200000000002 > <JCHEM_REFRACTIVITY> 297.76879999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.45e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 5-hydroxy-2-(4-hydroxy-3-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0057872 (Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-glucoside))HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 -0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.667 -0.000 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.335 0.000 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 -8.002 0.000 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 -5.335 1.540 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 2.667 -0.000 0.000 0.00 0.00 O+1 HETATM 20 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 10.669 -0.000 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 13.337 -0.000 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 13.337 1.540 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 12.003 2.310 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 10.669 1.540 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 12.003 3.850 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 10.669 4.620 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 10.669 6.160 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 12.003 6.930 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 9.336 6.930 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 9.336 8.470 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 8.002 9.240 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 6.668 8.470 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 5.335 9.240 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 5.335 10.780 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 6.668 11.550 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 8.002 10.780 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 4.001 11.550 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 14.670 2.310 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 14.670 -0.770 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 12.003 -2.310 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 5.335 4.620 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 5.335 6.160 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 4.001 6.930 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 2.667 6.160 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 2.667 4.620 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 4.001 3.850 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 1.334 3.850 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 0.000 4.620 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -1.334 3.850 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.334 2.310 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -2.667 4.620 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -2.667 6.160 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.001 6.930 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -5.335 6.160 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -6.668 6.930 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -6.668 8.470 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -5.335 9.240 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.001 8.470 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -8.002 9.240 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 1.334 6.930 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 4.001 8.470 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 6.668 6.930 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -0.000 -4.620 0.000 0.00 0.00 O+0 CONECT 1 2 6 88 CONECT 2 1 3 22 CONECT 3 2 4 19 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 13 CONECT 9 8 10 18 CONECT 10 9 11 17 CONECT 11 10 12 16 CONECT 12 11 13 14 CONECT 13 12 8 CONECT 14 12 15 CONECT 15 14 CONECT 16 11 CONECT 17 10 CONECT 18 9 CONECT 19 3 20 CONECT 20 19 21 35 CONECT 21 20 22 23 CONECT 22 21 2 CONECT 23 21 24 CONECT 24 23 25 29 CONECT 25 24 26 34 CONECT 26 25 27 33 CONECT 27 26 28 32 CONECT 28 27 29 30 CONECT 29 28 24 CONECT 30 28 31 CONECT 31 30 CONECT 32 27 CONECT 33 26 CONECT 34 25 CONECT 35 20 36 40 CONECT 36 35 37 CONECT 37 36 38 65 CONECT 38 37 39 64 CONECT 39 38 40 41 CONECT 40 39 35 CONECT 41 39 42 CONECT 42 41 43 47 CONECT 43 42 44 63 CONECT 44 43 45 62 CONECT 45 44 46 61 CONECT 46 45 47 48 CONECT 47 46 42 CONECT 48 46 49 CONECT 49 48 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 54 CONECT 54 53 55 59 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 60 CONECT 58 57 59 CONECT 59 58 54 CONECT 60 57 CONECT 61 45 CONECT 62 44 CONECT 63 43 CONECT 64 38 CONECT 65 37 66 CONECT 66 65 67 71 CONECT 67 66 68 87 CONECT 68 67 69 86 CONECT 69 68 70 85 CONECT 70 69 71 72 CONECT 71 70 66 CONECT 72 70 73 CONECT 73 72 74 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 CONECT 77 76 78 CONECT 78 77 79 83 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 84 CONECT 82 81 83 CONECT 83 82 78 CONECT 84 81 CONECT 85 69 CONECT 86 68 CONECT 87 67 CONECT 88 1 MASTER 0 0 0 0 0 0 0 0 88 0 192 0 END SMILES for NP0057872 (Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-glucoside))OC[C@H]1O[C@@H](OC2=CC(O)=C3C=C(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C(=[O+]C3=C2)C2=CC(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@@H](O)[C@@H]3O)=C(O)C(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@@H]3O)=C2)[C@@H](O)[C@@H](O)[C@@H]1O INCHI for NP0057872 (Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-glucoside))InChI=1S/C57H62O31/c58-18-34-41(66)45(70)49(74)54(85-34)80-27-15-29(62)28-17-33(84-57-50(75)46(71)42(67)35(19-59)86-57)53(81-30(28)16-27)24-13-31(82-55-51(76)47(72)43(68)36(87-55)20-78-38(63)11-5-22-1-7-25(60)8-2-22)40(65)32(14-24)83-56-52(77)48(73)44(69)37(88-56)21-79-39(64)12-6-23-3-9-26(61)10-4-23/h1-17,34-37,41-52,54-59,66-77H,18-21H2,(H3-,60,61,62,63,64,65)/p+1/t34-,35+,36-,37-,41-,42-,43-,44-,45+,46-,47-,48+,49+,50-,51+,52+,54-,55-,56-,57-/m1/s1 Structure for NP0057872 (Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-glucoside))3D Structure for NP0057872 (Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-glucoside)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C57H63O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1244.0990 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1243.33478 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 5-hydroxy-2-(4-hydroxy-3-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 5-hydroxy-2-(4-hydroxy-3-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OC[C@H]1O[C@@H](OC2=CC(O)=C3C=C(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C(=[O+]C3=C2)C2=CC(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@@H](O)[C@@H]3O)=C(O)C(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@@H]3O)=C2)[C@@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C57H62O31/c58-18-34-41(66)45(70)49(74)54(85-34)80-27-15-29(62)28-17-33(84-57-50(75)46(71)42(67)35(19-59)86-57)53(81-30(28)16-27)24-13-31(82-55-51(76)47(72)43(68)36(87-55)20-78-38(63)11-5-22-1-7-25(60)8-2-22)40(65)32(14-24)83-56-52(77)48(73)44(69)37(88-56)21-79-39(64)12-6-23-3-9-26(61)10-4-23/h1-17,34-37,41-52,54-59,66-77H,18-21H2,(H3-,60,61,62,63,64,65)/p+1/t34-,35+,36-,37-,41-,42-,43-,44-,45+,46-,47-,48+,49+,50-,51+,52+,54-,55-,56-,57-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RRFVMPFCZKNXKT-MPKSUCNYSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | Not Available |