Showing NP-Card for erythro-Guaiacylglycerol beta-sinapyl ether 7-O-glucoside (NP0138537)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 17:34:08 UTC | |||||||||||||||
Updated at | 2022-06-29 17:34:08 UTC | |||||||||||||||
NP-MRD ID | NP0138537 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | erythro-Guaiacylglycerol beta-sinapyl ether 7-O-glucoside | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0138537 (erythro-Guaiacylglycerol beta-sinapyl ether 7-O-glucoside)Mrv1652306292219342D 40 42 0 0 1 0 999 V2000 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 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 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 2 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 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 2 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 -4.1250 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 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 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 3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 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 4.2868 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 2 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 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 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 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -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 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 1 1 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 1 0 0 0 30 31 1 0 0 0 0 27 32 1 6 0 0 0 26 33 1 1 0 0 0 25 34 1 6 0 0 0 7 35 1 0 0 0 0 35 36 1 0 0 0 0 5 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 M END 3D MOL for NP0138537 (erythro-Guaiacylglycerol beta-sinapyl ether 7-O-glucoside)RDKit 3D 76 78 0 0 0 0 0 0 0 0999 V2000 -4.2035 5.4323 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6394 4.8043 2.0874 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8249 3.6864 2.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4779 3.0488 0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6588 1.9297 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 1.2504 -0.4112 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3621 -0.0723 -0.1887 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2735 -0.8521 -0.8329 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0570 -1.4683 0.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0998 -2.1639 -0.3872 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0286 -3.5893 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1030 -4.3020 -0.3229 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 -2.1984 -1.8737 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8627 -1.1070 -2.4052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 -2.4280 -2.5533 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7032 -3.7870 -2.8148 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 -1.9366 -1.6890 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7147 -1.4487 -2.5766 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1055 1.6224 -0.8302 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1534 3.0697 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 3.9440 -0.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 1.3283 0.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 0.6032 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 1.2184 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 2.5557 -0.4551 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 3.1737 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 0.5314 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 -0.8096 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -1.4831 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9812 -2.7612 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3031 -3.4872 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2030 -4.5081 -0.3532 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4318 -1.4211 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2145 -0.7133 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 -1.4173 0.8453 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 -2.7782 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 1.4859 2.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 2.1187 3.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3665 3.2300 3.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7181 3.8769 4.4772 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2171 5.0243 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 6.5429 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5298 5.2972 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8459 3.4158 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 1.6491 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8938 -0.2344 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0363 -1.7013 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0893 -4.0802 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1281 -3.4991 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0037 -5.2835 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8064 -3.0896 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8218 -1.2814 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 -1.8925 -3.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 -4.1979 -2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 -2.8123 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 -0.8002 -3.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 1.0242 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5858 3.2319 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 3.3249 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 4.5567 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0650 2.7340 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3279 3.0132 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4654 4.2552 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5040 1.0150 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8151 -0.9253 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1384 -3.3843 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1234 -2.8095 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4137 -3.9551 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8402 -4.4167 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 -2.4656 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 -3.4038 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 -2.9959 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 -3.1008 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 0.6170 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 1.7628 4.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3181 4.6876 4.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 26 25 1 0 25 24 1 0 24 27 2 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 28 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 34 23 2 0 23 22 1 0 22 19 1 0 19 20 1 0 20 21 1 0 19 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 10 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 1 0 2 1 1 0 3 39 2 0 39 40 1 0 39 38 1 0 38 37 2 0 23 24 1 0 17 8 1 0 37 5 1 0 26 61 1 0 26 62 1 0 26 63 1 0 27 64 1 0 29 65 1 0 30 66 1 0 31 67 1 0 31 68 1 0 32 69 1 0 33 70 1 0 36 71 1 0 36 72 1 0 36 73 1 0 19 57 1 6 20 58 1 0 20 59 1 0 21 60 1 0 6 45 1 6 8 46 1 6 10 47 1 1 11 48 1 0 11 49 1 0 12 50 1 0 13 51 1 1 14 52 1 0 15 53 1 6 16 54 1 0 17 55 1 1 18 56 1 0 4 44 1 0 1 41 1 0 1 42 1 0 1 43 1 0 40 76 1 0 38 75 1 0 37 74 1 0 M END 3D SDF for NP0138537 (erythro-Guaiacylglycerol beta-sinapyl ether 7-O-glucoside)Mrv1652306292219342D 40 42 0 0 1 0 999 V2000 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 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 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 2 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 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 2 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 -4.1250 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 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 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 3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 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 4.2868 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 2 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 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 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 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -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 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 1 1 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 1 0 0 0 30 31 1 0 0 0 0 27 32 1 6 0 0 0 26 33 1 1 0 0 0 25 34 1 6 0 0 0 7 35 1 0 0 0 0 35 36 1 0 0 0 0 5 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > <DATABASE_ID> NP0138537 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=CC(\C=C\CO)=CC(OC)=C1O[C@H](CO)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC(OC)=C(O)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)31)25(40-27-24(34)23(33)22(32)20(12-29)39-27)21(13-30)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4+/t20-,21-,22-,23+,24-,25+,27+/m1/s1 > <INCHI_KEY> BPUKWANBFFNAJE-QENSIKSPSA-N > <FORMULA> C27H36O13 > <MOLECULAR_WEIGHT> 568.572 > <EXACT_MASS> 568.215591219 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 57.87604985927391 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3R,4S,5S,6R)-2-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenoxy}propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol > <ALOGPS_LOGP> 0.32 > <JCHEM_LOGP> -0.42547107466666617 > <ALOGPS_LOGS> -3.02 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.209800725176581 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.906353465646635 > <JCHEM_PKA_STRONGEST_BASIC> -2.5264907663504754 > <JCHEM_POLAR_SURFACE_AREA> 196.98999999999998 > <JCHEM_REFRACTIVITY> 139.9771 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.49e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3R,4S,5S,6R)-2-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenoxy}propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0138537 (erythro-Guaiacylglycerol beta-sinapyl ether 7-O-glucoside)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 -1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.667 -3.080 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 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 1.334 -5.390 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 4.001 -11.550 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 6.668 -10.010 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 6.668 -11.550 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 6.668 -6.930 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 8.002 -9.240 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 9.336 -10.010 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 10.669 -7.700 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 10.669 -4.620 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.335 0.000 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -6.668 -0.770 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 8 CONECT 4 3 5 CONECT 5 4 6 37 CONECT 6 5 7 CONECT 7 6 8 35 CONECT 8 7 3 9 CONECT 9 8 10 CONECT 10 9 11 13 CONECT 11 10 12 CONECT 12 11 CONECT 13 10 14 23 CONECT 14 13 15 19 CONECT 15 14 16 CONECT 16 15 17 21 CONECT 17 16 18 20 CONECT 18 17 19 CONECT 19 18 14 CONECT 20 17 CONECT 21 16 22 CONECT 22 21 CONECT 23 13 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 7 36 CONECT 36 35 CONECT 37 5 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 MASTER 0 0 0 0 0 0 0 0 40 0 84 0 END SMILES for NP0138537 (erythro-Guaiacylglycerol beta-sinapyl ether 7-O-glucoside)COC1=CC(\C=C\CO)=CC(OC)=C1O[C@H](CO)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC(OC)=C(O)C=C1 INCHI for NP0138537 (erythro-Guaiacylglycerol beta-sinapyl ether 7-O-glucoside)InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)31)25(40-27-24(34)23(33)22(32)20(12-29)39-27)21(13-30)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4+/t20-,21-,22-,23+,24-,25+,27+/m1/s1 3D Structure for NP0138537 (erythro-Guaiacylglycerol beta-sinapyl ether 7-O-glucoside) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C27H36O13 | |||||||||||||||
Average Mass | 568.5720 Da | |||||||||||||||
Monoisotopic Mass | 568.21559 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | 412029-03-9 | |||||||||||||||
SMILES | COC1=CC(\C=C\CO)=CC(OC)=C1O[C@H](CO)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC(OC)=C(O)C=C1 | |||||||||||||||
InChI Identifier | InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)31)25(40-27-24(34)23(33)22(32)20(12-29)39-27)21(13-30)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4+/t20-,21-,22-,23+,24-,25+,27+/m1/s1 | |||||||||||||||
InChI Key | BPUKWANBFFNAJE-QENSIKSPSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Species of Origin | Not Available | |||||||||||||||
Chemical Taxonomy | ||||||||||||||||
Classification | Not classified | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
Experimental Properties |
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External Links | ||||||||||||||||
External Links | Not Available | |||||||||||||||
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General References | Not Available |