Showing NP-Card for luzonoside A (NP0027551)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 19:40:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:53:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0027551 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | luzonoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | luzonoside A is found in Viburnum luzonicum. It was first documented in 2004 (Fukuyama, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0027551 (luzonoside A)Mrv1652306192121403D 84 87 0 0 0 0 999 V2000 -2.4946 -7.9200 2.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 -6.8370 3.0194 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6495 -6.8996 4.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 -6.9991 1.8178 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4787 -5.8394 1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 -5.9290 1.8446 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 -4.7191 1.3108 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 -3.5494 1.1515 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8962 -2.9837 2.4456 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 -1.7638 2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 -0.9009 1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 0.4276 1.3684 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1471 1.4449 1.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 2.6360 0.6539 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8317 2.4375 -0.7459 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 3.6149 -1.4120 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5325 3.2834 -2.8982 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2978 2.9770 -3.5437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 4.8126 -1.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9737 6.0110 -1.7395 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 5.0265 0.2536 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0626 6.0440 0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5988 3.7297 0.9004 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3965 3.9559 2.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 -1.2010 0.2035 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2154 -1.1960 -1.1676 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1213 -1.8014 -2.0532 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9664 -0.8687 -2.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 0.1849 -3.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 0.3981 -3.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8718 1.1171 -3.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 0.9657 -2.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1192 1.9190 -2.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5328 2.5366 -3.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6190 3.4153 -3.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2993 3.6723 -2.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3519 4.5366 -2.4598 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9154 3.0604 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8293 2.1798 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 -3.0207 -1.2062 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5690 -4.1047 -1.5107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 -3.5133 -1.5151 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7829 -3.9837 -2.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1656 -2.5676 0.2726 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1869 -7.8032 3.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0551 -8.9216 3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0795 -7.8605 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9144 -5.8613 2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 -6.8002 5.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0831 -6.0892 4.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1161 -7.8504 4.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 -7.9197 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0419 -7.0834 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 -3.8109 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 -1.5719 3.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 0.4619 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 0.5906 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6013 2.9021 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 3.8555 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9837 4.1298 -3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4182 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 2.0064 -3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 4.6543 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3393 6.7225 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 5.4176 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 6.0034 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 3.4339 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 3.0714 2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 -0.4327 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 -1.8205 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 -0.1836 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5087 -2.1021 -3.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 1.9725 -3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 0.1220 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 2.3383 -4.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9333 3.8950 -4.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7090 4.6424 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4431 3.2522 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5359 1.7070 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2528 -4.4651 -2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 -2.7289 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 -4.3619 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 -4.2464 -3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 -2.4014 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 17 18 1 0 0 0 0 44 84 1 1 0 0 0 14 23 1 0 0 0 0 25 69 1 6 0 0 0 23 21 1 0 0 0 0 8 7 1 0 0 0 0 21 19 1 0 0 0 0 28 29 1 0 0 0 0 19 16 1 0 0 0 0 29 30 2 0 0 0 0 25 11 1 0 0 0 0 29 31 1 0 0 0 0 44 8 1 0 0 0 0 31 32 2 0 0 0 0 8 9 1 0 0 0 0 32 33 1 0 0 0 0 9 10 1 0 0 0 0 33 34 2 0 0 0 0 10 11 2 0 0 0 0 34 35 1 0 0 0 0 44 25 1 0 0 0 0 35 36 2 0 0 0 0 16 15 1 0 0 0 0 36 38 1 0 0 0 0 15 14 1 0 0 0 0 38 39 2 0 0 0 0 39 33 1 0 0 0 0 36 37 1 0 0 0 0 19 20 1 0 0 0 0 7 5 1 0 0 0 0 21 22 1 0 0 0 0 5 6 2 0 0 0 0 25 26 1 0 0 0 0 5 4 1 0 0 0 0 26 27 1 0 0 0 0 4 2 1 0 0 0 0 27 40 1 0 0 0 0 2 1 1 0 0 0 0 40 44 1 0 0 0 0 2 3 1 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 27 28 1 0 0 0 0 42 43 1 0 0 0 0 16 17 1 0 0 0 0 14 13 1 0 0 0 0 14 58 1 1 0 0 0 19 63 1 6 0 0 0 20 64 1 0 0 0 0 21 65 1 1 0 0 0 22 66 1 0 0 0 0 23 67 1 6 0 0 0 24 68 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 16 59 1 1 0 0 0 18 62 1 0 0 0 0 8 54 1 6 0 0 0 10 55 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 6 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 38 78 1 0 0 0 0 39 79 1 0 0 0 0 37 77 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 2 48 1 6 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 43 83 1 0 0 0 0 M END 3D MOL for NP0027551 (luzonoside A)RDKit 3D 84 87 0 0 0 0 0 0 0 0999 V2000 -2.4946 -7.9200 2.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 -6.8370 3.0194 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6495 -6.8996 4.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 -6.9991 1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -5.8394 1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 -5.9290 1.8446 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 -4.7191 1.3108 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 -3.5494 1.1515 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8962 -2.9837 2.4456 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 -1.7638 2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 -0.9009 1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 0.4276 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 1.4449 1.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 2.6360 0.6539 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8317 2.4375 -0.7459 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 3.6149 -1.4120 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5325 3.2834 -2.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 2.9770 -3.5437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 4.8126 -1.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9737 6.0110 -1.7395 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 5.0265 0.2536 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0626 6.0440 0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5988 3.7297 0.9004 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3965 3.9559 2.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 -1.2010 0.2035 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2154 -1.1960 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 -1.8014 -2.0532 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9664 -0.8687 -2.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 0.1849 -3.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 0.3981 -3.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8718 1.1171 -3.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 0.9657 -2.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1192 1.9190 -2.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5328 2.5366 -3.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6190 3.4153 -3.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2993 3.6723 -2.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3519 4.5366 -2.4598 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9154 3.0604 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8293 2.1798 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 -3.0207 -1.2062 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5690 -4.1047 -1.5107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 -3.5133 -1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 -3.9837 -2.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1656 -2.5676 0.2726 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1869 -7.8032 3.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0551 -8.9216 3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0795 -7.8605 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9144 -5.8613 2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 -6.8002 5.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0831 -6.0892 4.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1161 -7.8504 4.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 -7.9197 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0419 -7.0834 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 -3.8109 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 -1.5719 3.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 0.4619 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 0.5906 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6013 2.9021 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 3.8555 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9837 4.1298 -3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4182 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 2.0064 -3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 4.6543 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3393 6.7225 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 5.4176 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 6.0034 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 3.4339 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 3.0714 2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 -0.4327 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 -1.8205 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 -0.1836 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5087 -2.1021 -3.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 1.9725 -3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 0.1220 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 2.3383 -4.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9333 3.8950 -4.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7090 4.6424 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4431 3.2522 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5359 1.7070 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2528 -4.4651 -2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 -2.7289 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 -4.3619 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 -4.2464 -3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 -2.4014 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 40 41 1 1 40 42 1 0 17 18 1 0 44 84 1 1 14 23 1 0 25 69 1 6 23 21 1 0 8 7 1 0 21 19 1 0 28 29 1 0 19 16 1 0 29 30 2 0 25 11 1 0 29 31 1 0 44 8 1 0 31 32 2 0 8 9 1 0 32 33 1 0 9 10 1 0 33 34 2 0 10 11 2 0 34 35 1 0 44 25 1 0 35 36 2 0 16 15 1 0 36 38 1 0 15 14 1 0 38 39 2 0 39 33 1 0 36 37 1 0 19 20 1 0 7 5 1 0 21 22 1 0 5 6 2 0 25 26 1 0 5 4 1 0 26 27 1 0 4 2 1 0 27 40 1 0 2 1 1 0 40 44 1 0 2 3 1 0 23 24 1 0 11 12 1 0 12 13 1 0 27 28 1 0 42 43 1 0 16 17 1 0 14 13 1 0 14 58 1 1 19 63 1 6 20 64 1 0 21 65 1 1 22 66 1 0 23 67 1 6 24 68 1 0 17 60 1 0 17 61 1 0 16 59 1 1 18 62 1 0 8 54 1 6 10 55 1 0 26 70 1 0 26 71 1 0 27 72 1 6 41 80 1 0 42 81 1 0 42 82 1 0 31 73 1 0 32 74 1 0 34 75 1 0 35 76 1 0 38 78 1 0 39 79 1 0 37 77 1 0 4 52 1 0 4 53 1 0 2 48 1 6 1 45 1 0 1 46 1 0 1 47 1 0 3 49 1 0 3 50 1 0 3 51 1 0 12 56 1 0 12 57 1 0 43 83 1 0 M END 3D SDF for NP0027551 (luzonoside A)Mrv1652306192121403D 84 87 0 0 0 0 999 V2000 -2.4946 -7.9200 2.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 -6.8370 3.0194 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6495 -6.8996 4.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 -6.9991 1.8178 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4787 -5.8394 1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 -5.9290 1.8446 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 -4.7191 1.3108 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 -3.5494 1.1515 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8962 -2.9837 2.4456 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 -1.7638 2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 -0.9009 1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 0.4276 1.3684 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1471 1.4449 1.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 2.6360 0.6539 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8317 2.4375 -0.7459 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 3.6149 -1.4120 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5325 3.2834 -2.8982 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2978 2.9770 -3.5437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 4.8126 -1.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9737 6.0110 -1.7395 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 5.0265 0.2536 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0626 6.0440 0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5988 3.7297 0.9004 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3965 3.9559 2.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 -1.2010 0.2035 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2154 -1.1960 -1.1676 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1213 -1.8014 -2.0532 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9664 -0.8687 -2.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 0.1849 -3.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 0.3981 -3.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8718 1.1171 -3.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 0.9657 -2.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1192 1.9190 -2.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5328 2.5366 -3.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6190 3.4153 -3.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2993 3.6723 -2.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3519 4.5366 -2.4598 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9154 3.0604 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8293 2.1798 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 -3.0207 -1.2062 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5690 -4.1047 -1.5107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 -3.5133 -1.5151 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7829 -3.9837 -2.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1656 -2.5676 0.2726 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1869 -7.8032 3.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0551 -8.9216 3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0795 -7.8605 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9144 -5.8613 2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 -6.8002 5.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0831 -6.0892 4.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1161 -7.8504 4.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 -7.9197 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0419 -7.0834 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 -3.8109 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 -1.5719 3.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 0.4619 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 0.5906 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6013 2.9021 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 3.8555 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9837 4.1298 -3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4182 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 2.0064 -3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 4.6543 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3393 6.7225 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 5.4176 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 6.0034 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 3.4339 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 3.0714 2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 -0.4327 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 -1.8205 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 -0.1836 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5087 -2.1021 -3.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 1.9725 -3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 0.1220 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 2.3383 -4.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9333 3.8950 -4.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7090 4.6424 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4431 3.2522 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5359 1.7070 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2528 -4.4651 -2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 -2.7289 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 -4.3619 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 -4.2464 -3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 -2.4014 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 17 18 1 0 0 0 0 44 84 1 1 0 0 0 14 23 1 0 0 0 0 25 69 1 6 0 0 0 23 21 1 0 0 0 0 8 7 1 0 0 0 0 21 19 1 0 0 0 0 28 29 1 0 0 0 0 19 16 1 0 0 0 0 29 30 2 0 0 0 0 25 11 1 0 0 0 0 29 31 1 0 0 0 0 44 8 1 0 0 0 0 31 32 2 0 0 0 0 8 9 1 0 0 0 0 32 33 1 0 0 0 0 9 10 1 0 0 0 0 33 34 2 0 0 0 0 10 11 2 0 0 0 0 34 35 1 0 0 0 0 44 25 1 0 0 0 0 35 36 2 0 0 0 0 16 15 1 0 0 0 0 36 38 1 0 0 0 0 15 14 1 0 0 0 0 38 39 2 0 0 0 0 39 33 1 0 0 0 0 36 37 1 0 0 0 0 19 20 1 0 0 0 0 7 5 1 0 0 0 0 21 22 1 0 0 0 0 5 6 2 0 0 0 0 25 26 1 0 0 0 0 5 4 1 0 0 0 0 26 27 1 0 0 0 0 4 2 1 0 0 0 0 27 40 1 0 0 0 0 2 1 1 0 0 0 0 40 44 1 0 0 0 0 2 3 1 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 27 28 1 0 0 0 0 42 43 1 0 0 0 0 16 17 1 0 0 0 0 14 13 1 0 0 0 0 14 58 1 1 0 0 0 19 63 1 6 0 0 0 20 64 1 0 0 0 0 21 65 1 1 0 0 0 22 66 1 0 0 0 0 23 67 1 6 0 0 0 24 68 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 16 59 1 1 0 0 0 18 62 1 0 0 0 0 8 54 1 6 0 0 0 10 55 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 6 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 38 78 1 0 0 0 0 39 79 1 0 0 0 0 37 77 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 2 48 1 6 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 43 83 1 0 0 0 0 M END > <DATABASE_ID> NP0027551 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])C([H])([H])[C@]3([H])C(=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]3([H])[C@@]2(O[H])C([H])([H])O[H])C([H])([H])O[C@@]2([H])O[C@@]([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/C30H40O14/c1-15(2)9-23(35)44-28-24-19(17(12-40-28)13-41-29-27(38)26(37)25(36)20(11-31)42-29)10-21(30(24,39)14-32)43-22(34)8-5-16-3-6-18(33)7-4-16/h3-8,12,15,19-21,24-29,31-33,36-39H,9-11,13-14H2,1-2H3/b8-5+/t19-,20+,21+,24-,25+,26-,27+,28+,29+,30-/m1/s1 > <INCHI_KEY> VUZLGISBPIEZOX-CUAZKZTJSA-N > <FORMULA> C30H40O14 > <MOLECULAR_WEIGHT> 624.636 > <EXACT_MASS> 624.241805968 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 84 > <JCHEM_AVERAGE_POLARIZABILITY> 63.463921305827114 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,4aS,6S,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate > <ALOGPS_LOGP> 0.40 > <JCHEM_LOGP> -0.03039277500000316 > <ALOGPS_LOGS> -2.99 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.083993943775905 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.397702205224105 > <JCHEM_PKA_STRONGEST_BASIC> -2.9810835523452752 > <JCHEM_POLAR_SURFACE_AREA> 221.89999999999998 > <JCHEM_REFRACTIVITY> 149.9504 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.32e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,4aS,6S,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0027551 (luzonoside A)RDKit 3D 84 87 0 0 0 0 0 0 0 0999 V2000 -2.4946 -7.9200 2.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 -6.8370 3.0194 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6495 -6.8996 4.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 -6.9991 1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -5.8394 1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 -5.9290 1.8446 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 -4.7191 1.3108 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 -3.5494 1.1515 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8962 -2.9837 2.4456 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 -1.7638 2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 -0.9009 1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 0.4276 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 1.4449 1.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 2.6360 0.6539 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8317 2.4375 -0.7459 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 3.6149 -1.4120 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5325 3.2834 -2.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 2.9770 -3.5437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 4.8126 -1.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9737 6.0110 -1.7395 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 5.0265 0.2536 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0626 6.0440 0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5988 3.7297 0.9004 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3965 3.9559 2.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 -1.2010 0.2035 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2154 -1.1960 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 -1.8014 -2.0532 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9664 -0.8687 -2.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 0.1849 -3.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 0.3981 -3.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8718 1.1171 -3.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 0.9657 -2.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1192 1.9190 -2.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5328 2.5366 -3.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6190 3.4153 -3.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2993 3.6723 -2.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3519 4.5366 -2.4598 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9154 3.0604 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8293 2.1798 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 -3.0207 -1.2062 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5690 -4.1047 -1.5107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 -3.5133 -1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 -3.9837 -2.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1656 -2.5676 0.2726 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1869 -7.8032 3.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0551 -8.9216 3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0795 -7.8605 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9144 -5.8613 2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 -6.8002 5.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0831 -6.0892 4.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1161 -7.8504 4.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 -7.9197 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0419 -7.0834 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 -3.8109 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 -1.5719 3.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 0.4619 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 0.5906 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6013 2.9021 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 3.8555 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9837 4.1298 -3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4182 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 2.0064 -3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 4.6543 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3393 6.7225 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 5.4176 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 6.0034 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 3.4339 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 3.0714 2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 -0.4327 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 -1.8205 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 -0.1836 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5087 -2.1021 -3.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 1.9725 -3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 0.1220 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 2.3383 -4.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9333 3.8950 -4.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7090 4.6424 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4431 3.2522 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5359 1.7070 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2528 -4.4651 -2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 -2.7289 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 -4.3619 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 -4.2464 -3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 -2.4014 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 40 41 1 1 40 42 1 0 17 18 1 0 44 84 1 1 14 23 1 0 25 69 1 6 23 21 1 0 8 7 1 0 21 19 1 0 28 29 1 0 19 16 1 0 29 30 2 0 25 11 1 0 29 31 1 0 44 8 1 0 31 32 2 0 8 9 1 0 32 33 1 0 9 10 1 0 33 34 2 0 10 11 2 0 34 35 1 0 44 25 1 0 35 36 2 0 16 15 1 0 36 38 1 0 15 14 1 0 38 39 2 0 39 33 1 0 36 37 1 0 19 20 1 0 7 5 1 0 21 22 1 0 5 6 2 0 25 26 1 0 5 4 1 0 26 27 1 0 4 2 1 0 27 40 1 0 2 1 1 0 40 44 1 0 2 3 1 0 23 24 1 0 11 12 1 0 12 13 1 0 27 28 1 0 42 43 1 0 16 17 1 0 14 13 1 0 14 58 1 1 19 63 1 6 20 64 1 0 21 65 1 1 22 66 1 0 23 67 1 6 24 68 1 0 17 60 1 0 17 61 1 0 16 59 1 1 18 62 1 0 8 54 1 6 10 55 1 0 26 70 1 0 26 71 1 0 27 72 1 6 41 80 1 0 42 81 1 0 42 82 1 0 31 73 1 0 32 74 1 0 34 75 1 0 35 76 1 0 38 78 1 0 39 79 1 0 37 77 1 0 4 52 1 0 4 53 1 0 2 48 1 6 1 45 1 0 1 46 1 0 1 47 1 0 3 49 1 0 3 50 1 0 3 51 1 0 12 56 1 0 12 57 1 0 43 83 1 0 M END PDB for NP0027551 (luzonoside A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -2.495 -7.920 2.989 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.416 -6.837 3.019 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.650 -6.900 4.343 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.476 -6.999 1.818 0.00 0.00 C+0 HETATM 5 C UNK 0 0.479 -5.839 1.669 0.00 0.00 C+0 HETATM 6 O UNK 0 1.686 -5.929 1.845 0.00 0.00 O+0 HETATM 7 O UNK 0 -0.200 -4.719 1.311 0.00 0.00 O+0 HETATM 8 C UNK 0 0.618 -3.549 1.151 0.00 0.00 C+0 HETATM 9 O UNK 0 0.896 -2.984 2.446 0.00 0.00 O+0 HETATM 10 C UNK 0 1.516 -1.764 2.393 0.00 0.00 C+0 HETATM 11 C UNK 0 1.436 -0.901 1.371 0.00 0.00 C+0 HETATM 12 C UNK 0 2.140 0.428 1.368 0.00 0.00 C+0 HETATM 13 O UNK 0 1.147 1.445 1.266 0.00 0.00 O+0 HETATM 14 C UNK 0 1.650 2.636 0.654 0.00 0.00 C+0 HETATM 15 O UNK 0 1.832 2.438 -0.746 0.00 0.00 O+0 HETATM 16 C UNK 0 2.326 3.615 -1.412 0.00 0.00 C+0 HETATM 17 C UNK 0 2.533 3.283 -2.898 0.00 0.00 C+0 HETATM 18 O UNK 0 1.298 2.977 -3.544 0.00 0.00 O+0 HETATM 19 C UNK 0 1.377 4.813 -1.230 0.00 0.00 C+0 HETATM 20 O UNK 0 1.974 6.011 -1.740 0.00 0.00 O+0 HETATM 21 C UNK 0 1.068 5.027 0.254 0.00 0.00 C+0 HETATM 22 O UNK 0 0.063 6.044 0.389 0.00 0.00 O+0 HETATM 23 C UNK 0 0.599 3.730 0.900 0.00 0.00 C+0 HETATM 24 O UNK 0 0.397 3.956 2.305 0.00 0.00 O+0 HETATM 25 C UNK 0 0.542 -1.201 0.204 0.00 0.00 C+0 HETATM 26 C UNK 0 1.215 -1.196 -1.168 0.00 0.00 C+0 HETATM 27 C UNK 0 0.121 -1.801 -2.053 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.966 -0.869 -2.207 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.728 0.185 -3.024 0.00 0.00 C+0 HETATM 30 O UNK 0 0.307 0.398 -3.641 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.872 1.117 -3.073 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.002 0.966 -2.366 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.119 1.919 -2.407 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.533 2.537 -3.595 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.619 3.415 -3.596 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.299 3.672 -2.413 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.352 4.537 -2.460 0.00 0.00 O+0 HETATM 38 C UNK 0 -5.915 3.060 -1.225 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.829 2.180 -1.226 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.329 -3.021 -1.206 0.00 0.00 C+0 HETATM 41 O UNK 0 0.569 -4.105 -1.511 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.749 -3.513 -1.515 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.783 -3.984 -2.866 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.166 -2.568 0.273 0.00 0.00 C+0 HETATM 45 H UNK 0 -3.187 -7.803 3.830 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.055 -8.922 3.049 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.079 -7.861 2.065 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.914 -5.861 2.964 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.334 -6.800 5.192 0.00 0.00 H+0 HETATM 50 H UNK 0 0.083 -6.089 4.415 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.116 -7.850 4.449 0.00 0.00 H+0 HETATM 52 H UNK 0 0.114 -7.920 1.907 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.042 -7.083 0.882 0.00 0.00 H+0 HETATM 54 H UNK 0 1.577 -3.811 0.682 0.00 0.00 H+0 HETATM 55 H UNK 0 2.050 -1.572 3.316 0.00 0.00 H+0 HETATM 56 H UNK 0 2.845 0.462 0.530 0.00 0.00 H+0 HETATM 57 H UNK 0 2.706 0.591 2.292 0.00 0.00 H+0 HETATM 58 H UNK 0 2.601 2.902 1.135 0.00 0.00 H+0 HETATM 59 H UNK 0 3.313 3.856 -0.994 0.00 0.00 H+0 HETATM 60 H UNK 0 2.984 4.130 -3.425 0.00 0.00 H+0 HETATM 61 H UNK 0 3.195 2.418 -3.012 0.00 0.00 H+0 HETATM 62 H UNK 0 1.171 2.006 -3.475 0.00 0.00 H+0 HETATM 63 H UNK 0 0.438 4.654 -1.773 0.00 0.00 H+0 HETATM 64 H UNK 0 1.339 6.723 -1.518 0.00 0.00 H+0 HETATM 65 H UNK 0 1.952 5.418 0.774 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.216 6.003 1.326 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.374 3.434 0.489 0.00 0.00 H+0 HETATM 68 H UNK 0 0.209 3.071 2.680 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.245 -0.433 0.199 0.00 0.00 H+0 HETATM 70 H UNK 0 2.117 -1.821 -1.173 0.00 0.00 H+0 HETATM 71 H UNK 0 1.498 -0.184 -1.466 0.00 0.00 H+0 HETATM 72 H UNK 0 0.509 -2.102 -3.034 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.708 1.972 -3.722 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.132 0.122 -1.693 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.024 2.338 -4.535 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.933 3.895 -4.519 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.709 4.642 -1.563 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.443 3.252 -0.296 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.536 1.707 -0.291 0.00 0.00 H+0 HETATM 80 H UNK 0 0.253 -4.465 -2.367 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.501 -2.729 -1.388 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.009 -4.362 -0.874 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.703 -4.246 -3.049 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.154 -2.401 0.724 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 4 1 3 48 CONECT 3 2 49 50 51 CONECT 4 5 2 52 53 CONECT 5 7 6 4 CONECT 6 5 CONECT 7 8 5 CONECT 8 7 44 9 54 CONECT 9 8 10 CONECT 10 9 11 55 CONECT 11 25 10 12 CONECT 12 11 13 56 57 CONECT 13 12 14 CONECT 14 23 15 13 58 CONECT 15 16 14 CONECT 16 19 15 17 59 CONECT 17 18 16 60 61 CONECT 18 17 62 CONECT 19 21 16 20 63 CONECT 20 19 64 CONECT 21 23 19 22 65 CONECT 22 21 66 CONECT 23 14 21 24 67 CONECT 24 23 68 CONECT 25 69 11 44 26 CONECT 26 25 27 70 71 CONECT 27 26 40 28 72 CONECT 28 29 27 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 73 CONECT 32 31 33 74 CONECT 33 32 34 39 CONECT 34 33 35 75 CONECT 35 34 36 76 CONECT 36 35 38 37 CONECT 37 36 77 CONECT 38 36 39 78 CONECT 39 38 33 79 CONECT 40 41 42 27 44 CONECT 41 40 80 CONECT 42 40 43 81 82 CONECT 43 42 83 CONECT 44 84 8 25 40 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 2 CONECT 49 3 CONECT 50 3 CONECT 51 3 CONECT 52 4 CONECT 53 4 CONECT 54 8 CONECT 55 10 CONECT 56 12 CONECT 57 12 CONECT 58 14 CONECT 59 16 CONECT 60 17 CONECT 61 17 CONECT 62 18 CONECT 63 19 CONECT 64 20 CONECT 65 21 CONECT 66 22 CONECT 67 23 CONECT 68 24 CONECT 69 25 CONECT 70 26 CONECT 71 26 CONECT 72 27 CONECT 73 31 CONECT 74 32 CONECT 75 34 CONECT 76 35 CONECT 77 37 CONECT 78 38 CONECT 79 39 CONECT 80 41 CONECT 81 42 CONECT 82 42 CONECT 83 43 CONECT 84 44 MASTER 0 0 0 0 0 0 0 0 84 0 174 0 END SMILES for NP0027551 (luzonoside A)[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])C([H])([H])[C@]3([H])C(=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]3([H])[C@@]2(O[H])C([H])([H])O[H])C([H])([H])O[C@@]2([H])O[C@@]([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 NP0027551 (luzonoside A)InChI=1S/C30H40O14/c1-15(2)9-23(35)44-28-24-19(17(12-40-28)13-41-29-27(38)26(37)25(36)20(11-31)42-29)10-21(30(24,39)14-32)43-22(34)8-5-16-3-6-18(33)7-4-16/h3-8,12,15,19-21,24-29,31-33,36-39H,9-11,13-14H2,1-2H3/b8-5+/t19-,20+,21+,24-,25+,26-,27+,28+,29+,30-/m1/s1 3D Structure for NP0027551 (luzonoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H40O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 624.6360 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 624.24181 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,4aS,6S,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,4aS,6S,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])C([H])([H])[C@]3([H])C(=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]3([H])[C@@]2(O[H])C([H])([H])O[H])C([H])([H])O[C@@]2([H])O[C@@]([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/C30H40O14/c1-15(2)9-23(35)44-28-24-19(17(12-40-28)13-41-29-27(38)26(37)25(36)20(11-31)42-29)10-21(30(24,39)14-32)43-22(34)8-5-16-3-6-18(33)7-4-16/h3-8,12,15,19-21,24-29,31-33,36-39H,9-11,13-14H2,1-2H3/b8-5+/t19-,20+,21+,24-,25+,26-,27+,28+,29+,30-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VUZLGISBPIEZOX-CUAZKZTJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
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