Showing NP-Card for Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside] (NP0057862)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 03:13:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 03:13:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0057862 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside] is found in Ipomoea nil and Ipomoea purpurea . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0057862 (Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside])Mrv1652304282205132D 88 96 0 0 1 0 999 V2000 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 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 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 3 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 -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 1 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 2 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 0.0000 3.3000 0.0000 O 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 O 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 0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 O 0 0 0 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 -3.5724 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 C 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 -7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7171 4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4315 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.1460 4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.1460 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4315 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 2.4750 0.0000 O 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 -4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 2.8162 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 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 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 1 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 0.8250 0.0000 O 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 5.0013 1.2375 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 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 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 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 14 13 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 18 20 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 30 32 1 0 0 0 0 29 33 1 0 0 0 0 17 34 1 6 0 0 0 16 35 1 1 0 0 0 15 36 1 1 0 0 0 37 36 1 6 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 37 42 1 0 0 0 0 41 43 1 6 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 49 54 1 0 0 0 0 53 55 1 0 0 0 0 56 55 1 6 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 56 61 1 0 0 0 0 60 62 1 1 0 0 0 62 63 1 0 0 0 0 59 64 1 1 0 0 0 58 65 1 6 0 0 0 57 66 1 6 0 0 0 52 67 1 0 0 0 0 40 68 1 1 0 0 0 39 69 1 6 0 0 0 38 70 1 1 0 0 0 10 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 9 74 1 0 0 0 0 73 75 1 0 0 0 0 71 76 1 0 0 0 0 77 76 1 1 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 77 82 1 0 0 0 0 81 83 1 6 0 0 0 83 84 1 0 0 0 0 80 85 1 6 0 0 0 79 86 1 1 0 0 0 78 87 1 1 0 0 0 3 88 1 0 0 0 0 M CHG 1 8 1 M END 3D MOL for NP0057862 (Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside])RDKit 3D 151159 0 0 0 0 0 0 0 0999 V2000 5.3624 1.3414 -5.7465 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7169 0.1572 -5.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 -0.1378 -5.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6066 -1.3497 -5.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0046 -1.7020 -5.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0133 -0.7832 -5.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3595 -1.1599 -5.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6713 -2.4776 -4.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0164 -2.8862 -4.7528 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6842 -3.4150 -4.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9631 -4.7466 -4.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3468 -3.0190 -4.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7257 -0.7801 -5.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3543 -0.5961 -5.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 0.3737 -4.5352 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3860 0.3994 -4.8321 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 1.2175 -4.0638 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6713 0.8166 -4.0723 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8160 0.4398 -3.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 0.0456 -2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 -0.3544 -1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2059 -0.7490 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 -0.7216 0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8315 -1.1044 1.6802 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1608 -0.1390 2.3877 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -0.2406 2.3138 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8059 0.8970 3.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 0.8166 4.4502 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 -1.5286 2.9395 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3599 -1.3118 4.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 -2.5411 3.0531 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0906 -3.8244 3.2793 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 -2.4709 1.7508 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2297 -2.6312 0.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4266 -1.1390 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5314 -1.1306 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7796 -1.5179 -0.2308 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4476 -0.7432 -2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2257 -0.3480 -2.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1042 0.0187 -3.7780 O 0 0 0 0 0 3 0 0 0 0 0 0 -2.9904 0.4108 -4.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0432 0.7868 -5.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 1.1178 -6.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 1.4805 -7.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4482 1.5185 -8.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6546 1.8790 -9.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5115 1.1879 -7.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3088 0.8341 -6.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2474 1.3720 -2.6565 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3859 2.0073 -1.8493 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 3.2425 -1.3273 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5852 3.1326 0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 4.3006 0.7550 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7566 4.6825 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 3.7748 2.1307 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 4.0677 2.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1939 5.1039 1.9513 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5014 3.3280 3.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0162 2.2740 4.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7995 1.4494 4.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1382 1.6492 5.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8647 0.8595 6.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2274 -0.1495 6.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9652 -0.9618 7.5893 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 -0.3658 6.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 -1.3593 7.2128 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 -1.7898 7.2488 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9337 -3.1588 7.1747 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 -3.8156 8.3276 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2416 -4.8018 8.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 -4.2799 9.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7613 -2.9505 9.4301 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8672 -3.6759 10.6373 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9722 -1.7254 9.7292 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7561 -0.7110 10.2946 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2568 -1.2732 8.5030 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2226 0.1141 8.5259 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1870 0.4264 5.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 5.4803 -0.0248 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5095 5.2707 -0.3098 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 5.6757 -1.2699 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7089 6.5857 -1.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 4.3770 -1.7948 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0399 4.4835 -3.2133 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 -0.0043 -2.3260 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9382 -1.0089 -2.9443 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0507 -0.1297 -3.1409 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9415 0.7353 -2.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8487 0.6667 -5.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8343 -2.1245 -5.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8089 0.2525 -5.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1544 -0.4277 -5.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2620 -3.8412 -4.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2473 -5.4530 -4.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6112 -3.8056 -4.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 -1.6193 -5.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -0.3043 -6.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2378 1.3486 -4.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6796 2.3278 -4.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 0.0104 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8252 -1.2598 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5665 -0.1075 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9267 0.8759 3.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 1.8689 2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 1.0711 5.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 -1.9563 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 -1.5367 4.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -2.2013 3.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 -3.9305 2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9295 -3.2351 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6383 -2.3458 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5682 -1.4570 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4402 -0.8538 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3077 -0.7405 -2.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0138 1.0949 -6.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 1.7385 -8.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6558 1.1967 -10.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4994 1.2154 -8.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1624 0.5817 -5.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 2.0360 -2.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 3.5180 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 4.2137 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4526 5.0327 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 5.6247 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5479 3.6258 3.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9887 2.0050 3.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7008 2.4344 4.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9427 1.0319 6.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9455 -0.7531 7.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4274 -1.2987 6.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 -4.4656 8.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5913 -5.3487 9.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 -5.6209 8.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6578 -4.9803 9.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8210 -2.5942 9.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 -3.1514 11.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2085 -1.9587 10.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3136 0.1650 10.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2206 -1.6360 8.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 0.4254 8.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 0.3107 5.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 6.4070 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 5.7299 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0515 6.1435 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 6.4303 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2238 4.2019 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 5.4036 -3.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 -0.2398 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 -1.8563 -2.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 -1.1560 -3.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 0.1764 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 71 70 1 0 70 69 1 0 69 68 1 0 68 67 1 0 67 66 1 0 66 65 1 0 65 78 2 0 78 60 1 0 60 59 1 0 59 58 2 0 58 56 1 0 56 57 2 0 56 55 1 0 55 54 1 0 54 53 1 0 53 52 1 0 52 51 1 0 51 50 1 0 50 49 1 0 49 85 1 0 85 86 1 0 85 87 1 0 87 88 1 0 87 15 1 0 15 14 1 0 14 13 1 0 13 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 1 0 10 12 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 41 1 0 41 40 2 0 40 39 1 0 39 38 2 0 38 36 1 0 36 37 1 0 36 35 2 0 35 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 22 21 2 0 21 20 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 45 47 1 0 47 48 2 0 51 83 1 0 83 84 1 0 83 81 1 0 81 82 1 0 81 79 1 0 79 80 1 0 60 61 2 0 61 62 1 0 62 63 2 0 63 64 1 0 67 76 1 0 76 77 1 0 76 74 1 0 74 75 1 0 74 72 1 0 72 73 1 0 72 69 1 0 63 65 1 0 79 53 1 0 17 49 1 0 20 19 2 0 48 42 1 0 12 5 1 0 21 39 1 0 33 24 1 0 71134 1 0 70132 1 0 70133 1 0 69131 1 6 67130 1 6 78141 1 0 59126 1 0 58125 1 0 54123 1 0 54124 1 0 53122 1 1 51121 1 1 49120 1 6 85148 1 1 86149 1 0 87150 1 6 88151 1 0 15 98 1 1 14 96 1 0 14 97 1 0 3 89 1 0 4 90 1 0 6 91 1 0 7 92 1 0 9 93 1 0 11 94 1 0 12 95 1 0 17 99 1 6 38114 1 0 37113 1 0 35112 1 0 24101 1 1 26102 1 6 27103 1 0 27104 1 0 28105 1 0 29106 1 6 30107 1 0 31108 1 1 32109 1 0 33110 1 1 34111 1 0 20100 1 0 43115 1 0 44116 1 0 46117 1 0 47118 1 0 48119 1 0 83146 1 6 84147 1 0 81144 1 6 82145 1 0 79142 1 1 80143 1 0 61127 1 0 62128 1 0 64129 1 0 76139 1 1 77140 1 0 74137 1 1 75138 1 0 72135 1 6 73136 1 0 M CHG 1 40 1 M END 3D SDF for NP0057862 (Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside])Mrv1652304282205132D 88 96 0 0 1 0 999 V2000 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 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 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 3 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 -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 1 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 2 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 0.0000 3.3000 0.0000 O 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 O 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 0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 O 0 0 0 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 -3.5724 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 C 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 -7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7171 4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4315 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.1460 4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.1460 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4315 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 2.4750 0.0000 O 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 -4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 2.8162 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 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 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 1 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 0.8250 0.0000 O 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 5.0013 1.2375 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 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 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 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 14 13 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 18 20 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 30 32 1 0 0 0 0 29 33 1 0 0 0 0 17 34 1 6 0 0 0 16 35 1 1 0 0 0 15 36 1 1 0 0 0 37 36 1 6 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 37 42 1 0 0 0 0 41 43 1 6 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 49 54 1 0 0 0 0 53 55 1 0 0 0 0 56 55 1 6 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 56 61 1 0 0 0 0 60 62 1 1 0 0 0 62 63 1 0 0 0 0 59 64 1 1 0 0 0 58 65 1 6 0 0 0 57 66 1 6 0 0 0 52 67 1 0 0 0 0 40 68 1 1 0 0 0 39 69 1 6 0 0 0 38 70 1 1 0 0 0 10 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 9 74 1 0 0 0 0 73 75 1 0 0 0 0 71 76 1 0 0 0 0 77 76 1 1 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 77 82 1 0 0 0 0 81 83 1 6 0 0 0 83 84 1 0 0 0 0 80 85 1 6 0 0 0 79 86 1 1 0 0 0 78 87 1 1 0 0 0 3 88 1 0 0 0 0 M CHG 1 8 1 M END > <DATABASE_ID> NP0057862 > <DATABASE_NAME> NP-MRD > <SMILES> OC[C@@H]1O[C@@H](OC2=CC(\C=C\C(=O)OC[C@H]3O[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)O[C@H]4OC4=C([O+]=C5C=C(O)C=C(O[C@@H]6O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)C5=C4)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)=CC=C2O)[C@@H](O)[C@@H](O)[C@@H]1O > <INCHI_IDENTIFIER> InChI=1S/C57H62O31/c58-18-35-41(67)45(71)49(75)54(84-35)81-32-16-26(61)15-31-27(32)17-34(52(80-31)24-5-7-25(60)8-6-24)83-57-53(48(74)44(70)38(87-57)21-79-39(65)11-3-22-1-9-28(62)30(64)13-22)88-56-51(77)47(73)43(69)37(86-56)20-78-40(66)12-4-23-2-10-29(63)33(14-23)82-55-50(76)46(72)42(68)36(19-59)85-55/h1-17,35-38,41-51,53-59,67-77H,18-21H2,(H4-,60,61,62,63,64,65,66)/p+1/t35-,36-,37+,38+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,53-,54+,55+,56-,57+/m0/s1 > <INCHI_KEY> DDFXCVSHCJQENK-YJYJFTAYSA-O > <FORMULA> C57H63O31 > <MOLECULAR_WEIGHT> 1244.099 > <EXACT_MASS> 1243.334781669 > <JCHEM_ACCEPTOR_COUNT> 29 > <JCHEM_ATOM_COUNT> 151 > <JCHEM_AVERAGE_POLARIZABILITY> 119.78985901329749 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 18 > <JCHEM_FORMAL_CHARGE> 1 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > <ALOGPS_LOGP> 1.45 > <JCHEM_LOGP> -0.5133000000000005 > <ALOGPS_LOGS> -3.65 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.295815764757412 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.658391984092541 > <JCHEM_PKA_STRONGEST_BASIC> -3.9477724927082933 > <JCHEM_POLAR_SURFACE_AREA> 503.72000000000014 > <JCHEM_REFRACTIVITY> 298.0376999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.90e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0057862 (Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside])PDB for NP0057862 (Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside])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 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 0.000 -3.080 0.000 0.00 0.00 O+1 HETATM 9 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.001 2.310 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.001 3.850 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.667 4.620 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.334 3.850 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.334 2.310 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 0.000 4.620 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 0.000 6.160 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 1.334 6.930 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 2.667 6.160 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 1.334 8.470 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.000 9.240 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.000 10.780 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.334 11.550 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.334 13.090 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 0.000 13.860 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 1.334 13.090 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.334 11.550 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 2.667 13.860 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 0.000 15.400 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 -2.667 6.160 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 -5.335 4.620 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 -5.335 1.540 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -6.668 2.310 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.668 3.850 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -8.002 4.620 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.336 3.850 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.336 2.310 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -8.002 1.540 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -10.669 1.540 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -12.003 2.310 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -13.337 1.540 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -13.337 0.000 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -14.670 2.310 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -16.004 1.540 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -17.338 2.310 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -18.672 1.540 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -20.005 2.310 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -20.005 3.850 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -18.672 4.620 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -17.338 3.850 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -18.672 6.160 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -20.005 6.930 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -20.005 8.470 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -21.339 9.240 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -22.673 8.470 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -22.673 6.930 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -21.339 6.160 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -24.006 6.160 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -25.340 6.930 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -24.006 9.240 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -21.339 10.780 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -18.672 9.240 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -21.339 4.620 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -10.669 4.620 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -8.002 6.160 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -6.042 5.257 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 2.667 -0.000 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 2.667 1.540 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 4.001 3.850 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 5.335 4.620 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 6.668 3.850 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 5.335 1.540 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 8.002 4.620 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 5.335 6.160 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 2.667 4.620 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 CONECT 3 2 4 88 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 1 7 CONECT 7 6 8 12 CONECT 8 7 9 CONECT 9 8 10 74 CONECT 10 9 11 71 CONECT 11 10 12 CONECT 12 11 7 13 CONECT 13 12 14 CONECT 14 13 15 19 CONECT 15 14 16 36 CONECT 16 15 17 35 CONECT 17 16 18 34 CONECT 18 17 19 20 CONECT 19 18 14 CONECT 20 18 21 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 CONECT 26 25 27 31 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 33 CONECT 30 29 31 32 CONECT 31 30 26 CONECT 32 30 CONECT 33 29 CONECT 34 17 CONECT 35 16 CONECT 36 15 37 CONECT 37 36 38 42 CONECT 38 37 39 70 CONECT 39 38 40 69 CONECT 40 39 41 68 CONECT 41 40 42 43 CONECT 42 41 37 CONECT 43 41 44 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 CONECT 49 48 50 54 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 67 CONECT 53 52 54 55 CONECT 54 53 49 CONECT 55 53 56 CONECT 56 55 57 61 CONECT 57 56 58 66 CONECT 58 57 59 65 CONECT 59 58 60 64 CONECT 60 59 61 62 CONECT 61 60 56 CONECT 62 60 63 CONECT 63 62 CONECT 64 59 CONECT 65 58 CONECT 66 57 CONECT 67 52 CONECT 68 40 CONECT 69 39 CONECT 70 38 CONECT 71 10 72 76 CONECT 72 71 73 CONECT 73 72 74 75 CONECT 74 73 9 CONECT 75 73 CONECT 76 71 77 CONECT 77 76 78 82 CONECT 78 77 79 87 CONECT 79 78 80 86 CONECT 80 79 81 85 CONECT 81 80 82 83 CONECT 82 81 77 CONECT 83 81 84 CONECT 84 83 CONECT 85 80 CONECT 86 79 CONECT 87 78 CONECT 88 3 MASTER 0 0 0 0 0 0 0 0 88 0 192 0 END 3D PDB for NP0057862 (Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside])SMILES for NP0057862 (Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside])OC[C@@H]1O[C@@H](OC2=CC(\C=C\C(=O)OC[C@H]3O[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)O[C@H]4OC4=C([O+]=C5C=C(O)C=C(O[C@@H]6O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)C5=C4)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)=CC=C2O)[C@@H](O)[C@@H](O)[C@@H]1O INCHI for NP0057862 (Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside])InChI=1S/C57H62O31/c58-18-35-41(67)45(71)49(75)54(84-35)81-32-16-26(61)15-31-27(32)17-34(52(80-31)24-5-7-25(60)8-6-24)83-57-53(48(74)44(70)38(87-57)21-79-39(65)11-3-22-1-9-28(62)30(64)13-22)88-56-51(77)47(73)43(69)37(86-56)20-78-40(66)12-4-23-2-10-29(63)33(14-23)82-55-50(76)46(72)42(68)36(19-59)85-55/h1-17,35-38,41-51,53-59,67-77H,18-21H2,(H4-,60,61,62,63,64,65,66)/p+1/t35-,36-,37+,38+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,53-,54+,55+,56-,57+/m0/s1 Structure for NP0057862 (Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside])3D Structure for NP0057862 (Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside]) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C57H63O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1244.0990 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1243.33478 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3S,4S,5S,6S)-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(\C=C\C(=O)OC[C@H]3O[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)O[C@H]4OC4=C([O+]=C5C=C(O)C=C(O[C@@H]6O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)C5=C4)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)=CC=C2O)[C@@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C57H62O31/c58-18-35-41(67)45(71)49(75)54(84-35)81-32-16-26(61)15-31-27(32)17-34(52(80-31)24-5-7-25(60)8-6-24)83-57-53(48(74)44(70)38(87-57)21-79-39(65)11-3-22-1-9-28(62)30(64)13-22)88-56-51(77)47(73)43(69)37(86-56)20-78-40(66)12-4-23-2-10-29(63)33(14-23)82-55-50(76)46(72)42(68)36(19-59)85-55/h1-17,35-38,41-51,53-59,67-77H,18-21H2,(H4-,60,61,62,63,64,65,66)/p+1/t35-,36-,37+,38+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,53-,54+,55+,56-,57+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DDFXCVSHCJQENK-YJYJFTAYSA-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 |