Showing NP-Card for camellioside F (NP0036915)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 19:57:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:08:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0036915 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | camellioside F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | camellioside F is found in Camellia japonica. It was first documented in 2012 (Nakamura, S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0036915 (camellioside F)Mrv1652306202121573D 164172 0 0 0 0 999 V2000 -4.3792 -5.2754 8.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7006 -6.0872 7.6708 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5931 -6.9426 8.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7558 -6.9838 6.9973 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2432 -7.6624 5.7258 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6764 -6.6610 4.6884 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8288 -5.7963 4.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9434 -6.2362 3.8969 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 -5.7809 5.3392 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0998 -5.1059 6.6369 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9105 -4.8313 4.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7569 -3.5115 4.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 -2.5349 3.6633 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1778 -3.2099 2.5783 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6258 -2.1893 1.6505 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2935 -1.1191 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 -1.4305 2.5490 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0852 -1.3555 1.9763 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1209 -1.0450 0.4784 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5016 0.2324 0.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 1.1149 -0.6069 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1334 1.8934 0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5992 2.7734 1.0708 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0656 2.2735 2.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 2.5617 3.5016 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1784 1.5007 2.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 2.9771 1.0856 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7957 4.1829 1.8261 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 3.1233 -0.3542 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1258 3.0700 -0.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 4.0672 0.2212 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9987 3.5038 1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 4.2418 2.2318 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1266 3.2931 2.5732 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9052 2.9667 1.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 5.5671 1.5883 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4749 6.1806 2.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 5.4357 0.0963 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1281 5.1124 -0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 4.4128 -0.6311 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4308 4.9894 -1.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 4.5576 -2.9827 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9732 3.1892 -3.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 2.6751 -4.3918 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2977 1.1982 -4.5190 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8745 1.0721 -4.4075 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3639 3.4647 -5.6649 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1752 3.0241 -6.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 4.9535 -5.4305 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2028 5.6930 -6.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8919 5.4453 -4.1879 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2453 6.8193 -3.9574 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 2.0021 -1.2809 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5793 2.6567 -2.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4716 1.8608 -3.6515 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6290 1.0517 -3.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5569 0.2499 -5.0211 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8378 -0.5878 -5.0814 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9232 -1.4020 -3.9083 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 1.1120 -6.2847 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5667 1.8892 -6.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 2.0695 -6.1285 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1949 2.9881 -7.2345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 2.8480 -4.8190 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1357 3.6607 -4.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 -2.1882 -0.3375 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5330 -3.1650 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 -1.6683 -1.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 -3.0137 0.5718 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4645 -3.9517 -0.2081 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1702 -4.9781 0.7297 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0027 -4.3595 1.8846 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3143 -3.7932 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 -5.4890 3.0189 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1077 -6.3129 3.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 -6.4819 2.4508 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1127 -7.4192 3.4641 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1789 -8.4292 3.8443 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1811 -4.6423 8.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 -4.6215 9.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8207 -5.9356 9.5470 H 0 0 0 0 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-2.2971 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6265 -0.5841 2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 -0.9664 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6828 0.5417 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1025 3.7385 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3941 1.3779 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 2.1647 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9575 3.9666 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 4.1035 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 4.9663 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 4.4781 3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7304 2.3544 2.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7959 3.7404 3.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4377 2.1873 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5438 6.2517 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2535 6.1395 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6302 6.4261 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2520 4.2256 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 3.4850 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3096 4.6901 -2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7758 2.7215 -4.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 3.1382 -3.9959 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 -3.5907 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -2.6485 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 -2.4866 -2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 -1.1313 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 -0.9961 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 -3.6937 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 -3.3971 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -4.5081 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -5.5791 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 -5.6653 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1578 -2.8889 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 -4.5042 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0691 -3.5552 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 -6.9380 4.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 -5.6816 3.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1902 -6.9993 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 -7.0883 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2604 -5.9332 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9267 -7.9367 2.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 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1 1 0 0 0 24 26 1 0 0 0 0 66 67 1 6 0 0 0 64 65 1 0 0 0 0 66 68 1 0 0 0 0 19 20 1 0 0 0 0 15 16 1 6 0 0 0 31 40 1 0 0 0 0 72 73 1 6 0 0 0 40 38 1 0 0 0 0 2 3 1 0 0 0 0 21 20 1 0 0 0 0 38 36 1 0 0 0 0 6 7 1 6 0 0 0 36 33 1 0 0 0 0 7 89 1 0 0 0 0 33 32 1 0 0 0 0 7 8 2 0 0 0 0 32 31 1 0 0 0 0 77 78 1 0 0 0 0 57 58 1 0 0 0 0 55 54 1 0 0 0 0 33 34 1 0 0 0 0 31 30 1 0 0 0 0 23 24 1 0 0 0 0 44 45 1 0 0 0 0 42 41 1 0 0 0 0 61139 1 0 0 0 0 55133 1 1 0 0 0 60138 1 6 0 0 0 62140 1 1 0 0 0 63141 1 0 0 0 0 64142 1 6 0 0 0 65143 1 0 0 0 0 58135 1 0 0 0 0 58136 1 0 0 0 0 57134 1 1 0 0 0 59137 1 0 0 0 0 37117 1 0 0 0 0 31111 1 1 0 0 0 36116 1 6 0 0 0 38118 1 6 0 0 0 39119 1 0 0 0 0 40120 1 6 0 0 0 34113 1 0 0 0 0 34114 1 0 0 0 0 33112 1 1 0 0 0 35115 1 0 0 0 0 21105 1 6 0 0 0 27108 1 1 0 0 0 28109 1 0 0 0 0 29110 1 6 0 0 0 53132 1 6 0 0 0 23106 1 6 0 0 0 26107 1 0 0 0 0 42121 1 1 0 0 0 47126 1 6 0 0 0 48127 1 0 0 0 0 49128 1 1 0 0 0 50129 1 0 0 0 0 51130 1 6 0 0 0 52131 1 0 0 0 0 45123 1 0 0 0 0 45124 1 0 0 0 0 44122 1 1 0 0 0 46125 1 0 0 0 0 18102 1 0 0 0 0 18103 1 0 0 0 0 19104 1 6 0 0 0 17100 1 0 0 0 0 17101 1 0 0 0 0 69150 1 1 0 0 0 70151 1 0 0 0 0 70152 1 0 0 0 0 71153 1 0 0 0 0 71154 1 0 0 0 0 14 96 1 1 0 0 0 12 93 1 0 0 0 0 13 94 1 0 0 0 0 13 95 1 0 0 0 0 76161 1 0 0 0 0 76162 1 0 0 0 0 77163 1 6 0 0 0 9 90 1 1 0 0 0 5 87 1 0 0 0 0 5 88 1 0 0 0 0 4 85 1 0 0 0 0 4 86 1 0 0 0 0 10 91 1 0 0 0 0 10 92 1 0 0 0 0 1 79 1 0 0 0 0 1 80 1 0 0 0 0 1 81 1 0 0 0 0 75158 1 0 0 0 0 75159 1 0 0 0 0 75160 1 0 0 0 0 67144 1 0 0 0 0 67145 1 0 0 0 0 67146 1 0 0 0 0 68147 1 0 0 0 0 68148 1 0 0 0 0 68149 1 0 0 0 0 16 97 1 0 0 0 0 16 98 1 0 0 0 0 16 99 1 0 0 0 0 73155 1 0 0 0 0 73156 1 0 0 0 0 73157 1 0 0 0 0 3 82 1 0 0 0 0 3 83 1 0 0 0 0 3 84 1 0 0 0 0 78164 1 0 0 0 0 M END 3D MOL for NP0036915 (camellioside F)RDKit 3D 164172 0 0 0 0 0 0 0 0999 V2000 -4.3792 -5.2754 8.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7006 -6.0872 7.6708 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5931 -6.9426 8.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7558 -6.9838 6.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2432 -7.6624 5.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6764 -6.6610 4.6884 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8288 -5.7963 4.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9434 -6.2362 3.8969 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 -5.7809 5.3392 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0998 -5.1059 6.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 -4.8313 4.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7569 -3.5115 4.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 -2.5349 3.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1778 -3.2099 2.5783 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6258 -2.1893 1.6505 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2935 -1.1191 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 -1.4305 2.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -1.3555 1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 -1.0450 0.4784 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5016 0.2324 0.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 1.1149 -0.6069 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1334 1.8934 0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5992 2.7734 1.0708 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0656 2.2735 2.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 2.5617 3.5016 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1784 1.5007 2.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 2.9771 1.0856 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7957 4.1829 1.8261 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 3.1233 -0.3542 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1258 3.0700 -0.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 4.0672 0.2212 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9987 3.5038 1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 4.2418 2.2318 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1266 3.2931 2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9052 2.9667 1.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 5.5671 1.5883 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4749 6.1806 2.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 5.4357 0.0963 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1281 5.1124 -0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 4.4128 -0.6311 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4308 4.9894 -1.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 4.5576 -2.9827 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9732 3.1892 -3.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 2.6751 -4.3918 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2977 1.1982 -4.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 1.0721 -4.4075 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3639 3.4647 -5.6649 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1752 3.0241 -6.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 4.9535 -5.4305 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2028 5.6930 -6.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8919 5.4453 -4.1879 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2453 6.8193 -3.9574 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 2.0021 -1.2809 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5793 2.6567 -2.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4716 1.8608 -3.6515 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6290 1.0517 -3.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5569 0.2499 -5.0211 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8378 -0.5878 -5.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9232 -1.4020 -3.9083 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 1.1120 -6.2847 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5667 1.8892 -6.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 2.0695 -6.1285 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1949 2.9881 -7.2345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 2.8480 -4.8190 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1357 3.6607 -4.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 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1.2228 -3.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6979 -0.4240 -4.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8412 -1.2460 -5.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 0.0393 -5.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9079 -0.7676 -3.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2439 0.4773 -7.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 2.5531 -7.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 1.5156 -6.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 3.6466 -7.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1606 3.5421 -4.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 4.0179 -3.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 -3.9959 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 -3.5907 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -2.6485 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 -2.4866 -2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 -1.1313 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 -0.9961 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 -3.6937 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 -3.3971 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -4.5081 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -5.5791 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 -5.6653 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1578 -2.8889 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 -4.5042 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0691 -3.5552 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 -6.9380 4.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 -5.6816 3.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1902 -6.9993 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 -7.0883 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2604 -5.9332 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9267 -7.9367 2.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 -9.2224 4.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 36 37 1 0 0 0 0 42 51 1 0 0 0 0 51 49 1 0 0 0 0 49 47 1 0 0 0 0 47 44 1 0 0 0 0 44 43 1 0 0 0 0 43 42 1 0 0 0 0 47 48 1 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 38 39 1 0 0 0 0 45 46 1 0 0 0 0 40 41 1 0 0 0 0 18 19 1 0 0 0 0 34 35 1 0 0 0 0 58 59 1 0 0 0 0 18 17 1 0 0 0 0 19 66 1 0 0 0 0 66 69 1 0 0 0 0 15 17 1 0 0 0 0 15 69 1 0 0 0 0 55 64 1 0 0 0 0 64 62 1 0 0 0 0 62 60 1 0 0 0 0 60 57 1 0 0 0 0 15 14 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 14 72 1 0 0 0 0 57 56 1 0 0 0 0 56 55 1 0 0 0 0 60 61 1 0 0 0 0 21 53 1 0 0 0 0 14 13 1 0 0 0 0 72 74 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 74 1 0 0 0 0 53 29 1 0 0 0 0 29 27 1 0 0 0 0 27 23 1 0 0 0 0 23 22 1 0 0 0 0 11 9 1 0 0 0 0 74 76 1 0 0 0 0 76 77 1 0 0 0 0 77 6 1 0 0 0 0 9 6 1 0 0 0 0 22 21 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 53 54 1 0 0 0 0 9 10 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 2 1 0 0 0 0 2 10 1 0 0 0 0 24 25 2 0 0 0 0 2 1 1 1 0 0 0 62 63 1 0 0 0 0 74 75 1 1 0 0 0 24 26 1 0 0 0 0 66 67 1 6 0 0 0 64 65 1 0 0 0 0 66 68 1 0 0 0 0 19 20 1 0 0 0 0 15 16 1 6 0 0 0 31 40 1 0 0 0 0 72 73 1 6 0 0 0 40 38 1 0 0 0 0 2 3 1 0 0 0 0 21 20 1 0 0 0 0 38 36 1 0 0 0 0 6 7 1 6 0 0 0 36 33 1 0 0 0 0 7 89 1 0 0 0 0 33 32 1 0 0 0 0 7 8 2 0 0 0 0 32 31 1 0 0 0 0 77 78 1 0 0 0 0 57 58 1 0 0 0 0 55 54 1 0 0 0 0 33 34 1 0 0 0 0 31 30 1 0 0 0 0 23 24 1 0 0 0 0 44 45 1 0 0 0 0 42 41 1 0 0 0 0 61139 1 0 0 0 0 55133 1 1 0 0 0 60138 1 6 0 0 0 62140 1 1 0 0 0 63141 1 0 0 0 0 64142 1 6 0 0 0 65143 1 0 0 0 0 58135 1 0 0 0 0 58136 1 0 0 0 0 57134 1 1 0 0 0 59137 1 0 0 0 0 37117 1 0 0 0 0 31111 1 1 0 0 0 36116 1 6 0 0 0 38118 1 6 0 0 0 39119 1 0 0 0 0 40120 1 6 0 0 0 34113 1 0 0 0 0 34114 1 0 0 0 0 33112 1 1 0 0 0 35115 1 0 0 0 0 21105 1 6 0 0 0 27108 1 1 0 0 0 28109 1 0 0 0 0 29110 1 6 0 0 0 53132 1 6 0 0 0 23106 1 6 0 0 0 26107 1 0 0 0 0 42121 1 1 0 0 0 47126 1 6 0 0 0 48127 1 0 0 0 0 49128 1 1 0 0 0 50129 1 0 0 0 0 51130 1 6 0 0 0 52131 1 0 0 0 0 45123 1 0 0 0 0 45124 1 0 0 0 0 44122 1 1 0 0 0 46125 1 0 0 0 0 18102 1 0 0 0 0 18103 1 0 0 0 0 19104 1 6 0 0 0 17100 1 0 0 0 0 17101 1 0 0 0 0 69150 1 1 0 0 0 70151 1 0 0 0 0 70152 1 0 0 0 0 71153 1 0 0 0 0 71154 1 0 0 0 0 14 96 1 1 0 0 0 12 93 1 0 0 0 0 13 94 1 0 0 0 0 13 95 1 0 0 0 0 76161 1 0 0 0 0 76162 1 0 0 0 0 77163 1 6 0 0 0 9 90 1 1 0 0 0 5 87 1 0 0 0 0 5 88 1 0 0 0 0 4 85 1 0 0 0 0 4 86 1 0 0 0 0 10 91 1 0 0 0 0 10 92 1 0 0 0 0 1 79 1 0 0 0 0 1 80 1 0 0 0 0 1 81 1 0 0 0 0 75158 1 0 0 0 0 75159 1 0 0 0 0 75160 1 0 0 0 0 67144 1 0 0 0 0 67145 1 0 0 0 0 67146 1 0 0 0 0 68147 1 0 0 0 0 68148 1 0 0 0 0 68149 1 0 0 0 0 16 97 1 0 0 0 0 16 98 1 0 0 0 0 16 99 1 0 0 0 0 73155 1 0 0 0 0 73156 1 0 0 0 0 73157 1 0 0 0 0 3 82 1 0 0 0 0 3 83 1 0 0 0 0 3 84 1 0 0 0 0 78164 1 0 0 0 0 M END > <DATABASE_ID> NP0036915 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])=O)[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([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])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([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@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C54H86O24/c1-49(2)14-15-54(21-58)23(16-49)22-8-9-28-51(5)12-11-30(50(3,4)27(51)10-13-52(28,6)53(22,7)17-29(54)59)74-48-43(78-46-38(67)35(64)32(61)25(19-56)72-46)40(39(68)41(76-48)44(69)70)75-47-42(36(65)33(62)26(20-57)73-47)77-45-37(66)34(63)31(60)24(18-55)71-45/h8,21,23-43,45-48,55-57,59-68H,9-20H2,1-7H3,(H,69,70)/t23-,24-,25-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,45+,46+,47+,48-,51+,52-,53-,54-/m1/s1 > <INCHI_KEY> XTUWFCIXXDFPMI-CHEKBMLJSA-N > <FORMULA> C54H86O24 > <MOLECULAR_WEIGHT> 1119.258 > <EXACT_MASS> 1118.550903649 > <JCHEM_ACCEPTOR_COUNT> 24 > <JCHEM_ATOM_COUNT> 164 > <JCHEM_AVERAGE_POLARIZABILITY> 114.99354282861256 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 14 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-formyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > <ALOGPS_LOGP> 0.66 > <JCHEM_LOGP> -1.5576619306666684 > <ALOGPS_LOGS> -2.83 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.909172537043073 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.2815548400838703 > <JCHEM_PKA_STRONGEST_BASIC> -3.678622842890742 > <JCHEM_POLAR_SURFACE_AREA> 391.20000000000005 > <JCHEM_REFRACTIVITY> 263.7352000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.67e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-formyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0036915 (camellioside F)RDKit 3D 164172 0 0 0 0 0 0 0 0999 V2000 -4.3792 -5.2754 8.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7006 -6.0872 7.6708 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5931 -6.9426 8.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7558 -6.9838 6.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2432 -7.6624 5.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6764 -6.6610 4.6884 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8288 -5.7963 4.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9434 -6.2362 3.8969 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 -5.7809 5.3392 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0998 -5.1059 6.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 -4.8313 4.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7569 -3.5115 4.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 -2.5349 3.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1778 -3.2099 2.5783 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6258 -2.1893 1.6505 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2935 -1.1191 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 -1.4305 2.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -1.3555 1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 -1.0450 0.4784 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5016 0.2324 0.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 1.1149 -0.6069 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1334 1.8934 0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5992 2.7734 1.0708 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0656 2.2735 2.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 2.5617 3.5016 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1784 1.5007 2.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 2.9771 1.0856 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7957 4.1829 1.8261 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 3.1233 -0.3542 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1258 3.0700 -0.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 4.0672 0.2212 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9987 3.5038 1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 4.2418 2.2318 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1266 3.2931 2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9052 2.9667 1.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 5.5671 1.5883 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4749 6.1806 2.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 5.4357 0.0963 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1281 5.1124 -0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 4.4128 -0.6311 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4308 4.9894 -1.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 4.5576 -2.9827 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9732 3.1892 -3.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 2.6751 -4.3918 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2977 1.1982 -4.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 1.0721 -4.4075 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3639 3.4647 -5.6649 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1752 3.0241 -6.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 4.9535 -5.4305 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2028 5.6930 -6.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8919 5.4453 -4.1879 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2453 6.8193 -3.9574 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 2.0021 -1.2809 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5793 2.6567 -2.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4716 1.8608 -3.6515 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6290 1.0517 -3.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5569 0.2499 -5.0211 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8378 -0.5878 -5.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9232 -1.4020 -3.9083 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 1.1120 -6.2847 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5667 1.8892 -6.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 2.0695 -6.1285 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1949 2.9881 -7.2345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 2.8480 -4.8190 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1357 3.6607 -4.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 -2.1882 -0.3375 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5330 -3.1650 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 -1.6683 -1.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 -3.0137 0.5718 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4645 -3.9517 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 -4.9781 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0027 -4.3595 1.8846 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3143 -3.7932 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 -5.4890 3.0189 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1077 -6.3129 3.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 -6.4819 2.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1127 -7.4192 3.4641 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1789 -8.4292 3.8443 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1811 -4.6423 8.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 -4.6215 9.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8207 -5.9356 9.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0112 -7.6164 9.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 -7.5620 7.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8496 -6.3095 8.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6429 -6.3872 6.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0995 -7.7547 7.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 -8.3927 6.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0631 -8.2447 5.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6035 -4.7330 3.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 -6.4509 5.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 -4.5566 7.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8616 -4.3595 6.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1412 -3.0549 5.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 -1.8786 3.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 -1.9055 4.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 -3.7238 3.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 -0.6954 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 -1.4905 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 -0.2617 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -1.9053 3.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 -0.4132 2.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 -2.2971 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6265 -0.5841 2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 -0.9664 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6828 0.5417 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1025 3.7385 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3941 1.3779 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 2.1647 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9575 3.9666 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 4.1035 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 4.9663 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 4.4781 3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7304 2.3544 2.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7959 3.7404 3.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4377 2.1873 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5438 6.2517 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2535 6.1395 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6302 6.4261 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2520 4.2256 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 3.4850 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3096 4.6901 -2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7758 2.7215 -4.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 0.6248 -3.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 0.7485 -5.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6487 1.6979 -3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3168 3.3179 -5.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0073 3.6702 -7.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7031 5.1414 -5.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2337 6.6324 -6.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8108 5.4368 -4.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 7.0566 -3.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 1.3681 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 1.2228 -3.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6979 -0.4240 -4.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8412 -1.2460 -5.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 0.0393 -5.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9079 -0.7676 -3.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2439 0.4773 -7.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 2.5531 -7.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 1.5156 -6.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 3.6466 -7.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1606 3.5421 -4.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 4.0179 -3.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 -3.9959 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 -3.5907 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -2.6485 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 -2.4866 -2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 -1.1313 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 -0.9961 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 -3.6937 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 -3.3971 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -4.5081 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -5.5791 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 -5.6653 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1578 -2.8889 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 -4.5042 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0691 -3.5552 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 -6.9380 4.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 -5.6816 3.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1902 -6.9993 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 -7.0883 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2604 -5.9332 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9267 -7.9367 2.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 -9.2224 4.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 36 37 1 0 42 51 1 0 51 49 1 0 49 47 1 0 47 44 1 0 44 43 1 0 43 42 1 0 47 48 1 0 49 50 1 0 51 52 1 0 38 39 1 0 45 46 1 0 40 41 1 0 18 19 1 0 34 35 1 0 58 59 1 0 18 17 1 0 19 66 1 0 66 69 1 0 15 17 1 0 15 69 1 0 55 64 1 0 64 62 1 0 62 60 1 0 60 57 1 0 15 14 1 0 69 70 1 0 70 71 1 0 71 72 1 0 14 72 1 0 57 56 1 0 56 55 1 0 60 61 1 0 21 53 1 0 14 13 1 0 72 74 1 0 11 12 2 0 12 13 1 0 11 74 1 0 53 29 1 0 29 27 1 0 27 23 1 0 23 22 1 0 11 9 1 0 74 76 1 0 76 77 1 0 77 6 1 0 9 6 1 0 22 21 1 0 27 28 1 0 29 30 1 0 53 54 1 0 9 10 1 0 6 5 1 0 5 4 1 0 4 2 1 0 2 10 1 0 24 25 2 0 2 1 1 1 62 63 1 0 74 75 1 1 24 26 1 0 66 67 1 6 64 65 1 0 66 68 1 0 19 20 1 0 15 16 1 6 31 40 1 0 72 73 1 6 40 38 1 0 2 3 1 0 21 20 1 0 38 36 1 0 6 7 1 6 36 33 1 0 7 89 1 0 33 32 1 0 7 8 2 0 32 31 1 0 77 78 1 0 57 58 1 0 55 54 1 0 33 34 1 0 31 30 1 0 23 24 1 0 44 45 1 0 42 41 1 0 61139 1 0 55133 1 1 60138 1 6 62140 1 1 63141 1 0 64142 1 6 65143 1 0 58135 1 0 58136 1 0 57134 1 1 59137 1 0 37117 1 0 31111 1 1 36116 1 6 38118 1 6 39119 1 0 40120 1 6 34113 1 0 34114 1 0 33112 1 1 35115 1 0 21105 1 6 27108 1 1 28109 1 0 29110 1 6 53132 1 6 23106 1 6 26107 1 0 42121 1 1 47126 1 6 48127 1 0 49128 1 1 50129 1 0 51130 1 6 52131 1 0 45123 1 0 45124 1 0 44122 1 1 46125 1 0 18102 1 0 18103 1 0 19104 1 6 17100 1 0 17101 1 0 69150 1 1 70151 1 0 70152 1 0 71153 1 0 71154 1 0 14 96 1 1 12 93 1 0 13 94 1 0 13 95 1 0 76161 1 0 76162 1 0 77163 1 6 9 90 1 1 5 87 1 0 5 88 1 0 4 85 1 0 4 86 1 0 10 91 1 0 10 92 1 0 1 79 1 0 1 80 1 0 1 81 1 0 75158 1 0 75159 1 0 75160 1 0 67144 1 0 67145 1 0 67146 1 0 68147 1 0 68148 1 0 68149 1 0 16 97 1 0 16 98 1 0 16 99 1 0 73155 1 0 73156 1 0 73157 1 0 3 82 1 0 3 83 1 0 3 84 1 0 78164 1 0 M END PDB for NP0036915 (camellioside F)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -4.379 -5.275 8.792 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.701 -6.087 7.671 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.593 -6.943 8.318 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.756 -6.984 6.997 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.243 -7.662 5.726 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.676 -6.661 4.688 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.829 -5.796 4.170 0.00 0.00 C+0 HETATM 8 O UNK 0 -5.943 -6.236 3.897 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.578 -5.781 5.339 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.100 -5.106 6.637 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.911 -4.831 4.318 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.757 -3.511 4.550 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.040 -2.535 3.663 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.178 -3.210 2.578 0.00 0.00 C+0 HETATM 15 C UNK 0 0.626 -2.189 1.651 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.294 -1.119 1.012 0.00 0.00 C+0 HETATM 17 C UNK 0 1.665 -1.431 2.549 0.00 0.00 C+0 HETATM 18 C UNK 0 3.085 -1.355 1.976 0.00 0.00 C+0 HETATM 19 C UNK 0 3.121 -1.045 0.478 0.00 0.00 C+0 HETATM 20 O UNK 0 2.502 0.232 0.308 0.00 0.00 O+0 HETATM 21 C UNK 0 3.149 1.115 -0.607 0.00 0.00 C+0 HETATM 22 O UNK 0 4.133 1.893 0.071 0.00 0.00 O+0 HETATM 23 C UNK 0 3.599 2.773 1.071 0.00 0.00 C+0 HETATM 24 C UNK 0 4.066 2.273 2.435 0.00 0.00 C+0 HETATM 25 O UNK 0 3.541 2.562 3.502 0.00 0.00 O+0 HETATM 26 O UNK 0 5.178 1.501 2.344 0.00 0.00 O+0 HETATM 27 C UNK 0 2.075 2.977 1.086 0.00 0.00 C+0 HETATM 28 O UNK 0 1.796 4.183 1.826 0.00 0.00 O+0 HETATM 29 C UNK 0 1.561 3.123 -0.354 0.00 0.00 C+0 HETATM 30 O UNK 0 0.126 3.070 -0.488 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.611 4.067 0.221 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.999 3.504 1.471 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.964 4.242 2.232 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.127 3.293 2.573 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.905 2.967 1.416 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.398 5.567 1.588 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.475 6.181 2.300 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.734 5.436 0.096 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.128 5.112 -0.069 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.849 4.413 -0.631 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.431 4.989 -1.890 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.253 4.558 -2.983 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.973 3.189 -3.259 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.697 2.675 -4.392 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.298 1.198 -4.519 0.00 0.00 C+0 HETATM 46 O UNK 0 -0.875 1.072 -4.407 0.00 0.00 O+0 HETATM 47 C UNK 0 -2.364 3.465 -5.665 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.175 3.024 -6.758 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.626 4.954 -5.431 0.00 0.00 C+0 HETATM 50 O UNK 0 -2.203 5.693 -6.588 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.892 5.445 -4.188 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.245 6.819 -3.957 0.00 0.00 O+0 HETATM 53 C UNK 0 2.083 2.002 -1.281 0.00 0.00 C+0 HETATM 54 O UNK 0 2.579 2.657 -2.466 0.00 0.00 O+0 HETATM 55 C UNK 0 2.472 1.861 -3.652 0.00 0.00 C+0 HETATM 56 O UNK 0 3.629 1.052 -3.816 0.00 0.00 O+0 HETATM 57 C UNK 0 3.557 0.250 -5.021 0.00 0.00 C+0 HETATM 58 C UNK 0 4.838 -0.588 -5.081 0.00 0.00 C+0 HETATM 59 O UNK 0 4.923 -1.402 -3.908 0.00 0.00 O+0 HETATM 60 C UNK 0 3.386 1.112 -6.285 0.00 0.00 C+0 HETATM 61 O UNK 0 4.567 1.889 -6.533 0.00 0.00 O+0 HETATM 62 C UNK 0 2.202 2.070 -6.128 0.00 0.00 C+0 HETATM 63 O UNK 0 2.195 2.988 -7.234 0.00 0.00 O+0 HETATM 64 C UNK 0 2.312 2.848 -4.819 0.00 0.00 C+0 HETATM 65 O UNK 0 1.136 3.661 -4.649 0.00 0.00 O+0 HETATM 66 C UNK 0 2.410 -2.188 -0.338 0.00 0.00 C+0 HETATM 67 C UNK 0 3.533 -3.165 -0.795 0.00 0.00 C+0 HETATM 68 C UNK 0 1.745 -1.668 -1.628 0.00 0.00 C+0 HETATM 69 C UNK 0 1.408 -3.014 0.572 0.00 0.00 C+0 HETATM 70 C UNK 0 0.465 -3.952 -0.208 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.170 -4.978 0.730 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.003 -4.359 1.885 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.314 -3.793 1.260 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.372 -5.489 3.019 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.108 -6.313 3.414 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.441 -6.482 2.451 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.113 -7.419 3.464 0.00 0.00 C+0 HETATM 78 O UNK 0 -2.179 -8.429 3.844 0.00 0.00 O+0 HETATM 79 H UNK 0 -5.181 -4.642 8.395 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.660 -4.622 9.298 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.821 -5.936 9.547 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.011 -7.616 9.075 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.060 -7.562 7.592 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.850 -6.309 8.816 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.643 -6.387 6.749 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.099 -7.755 7.699 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.477 -8.393 6.009 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.063 -8.245 5.286 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.604 -4.733 3.983 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.777 -6.451 5.673 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.280 -4.557 7.119 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.862 -4.359 6.374 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.141 -3.055 5.458 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.800 -1.879 3.230 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.408 -1.906 4.300 0.00 0.00 H+0 HETATM 96 H UNK 0 0.624 -3.724 3.124 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.001 -0.695 1.728 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.859 -1.490 0.158 0.00 0.00 H+0 HETATM 99 H UNK 0 0.266 -0.262 0.637 0.00 0.00 H+0 HETATM 100 H UNK 0 1.758 -1.905 3.534 0.00 0.00 H+0 HETATM 101 H UNK 0 1.310 -0.413 2.760 0.00 0.00 H+0 HETATM 102 H UNK 0 3.612 -2.297 2.173 0.00 0.00 H+0 HETATM 103 H UNK 0 3.627 -0.584 2.532 0.00 0.00 H+0 HETATM 104 H UNK 0 4.177 -0.966 0.188 0.00 0.00 H+0 HETATM 105 H UNK 0 3.683 0.542 -1.369 0.00 0.00 H+0 HETATM 106 H UNK 0 4.103 3.739 0.931 0.00 0.00 H+0 HETATM 107 H UNK 0 5.394 1.378 1.391 0.00 0.00 H+0 HETATM 108 H UNK 0 1.542 2.165 1.593 0.00 0.00 H+0 HETATM 109 H UNK 0 1.958 3.967 2.769 0.00 0.00 H+0 HETATM 110 H UNK 0 1.867 4.104 -0.745 0.00 0.00 H+0 HETATM 111 H UNK 0 0.002 4.966 0.359 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.481 4.478 3.188 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.730 2.354 2.976 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.796 3.740 3.314 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.438 2.187 1.668 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.544 6.252 1.666 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.253 6.139 1.706 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.630 6.426 -0.363 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.252 4.226 0.345 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.407 3.485 -0.816 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.310 4.690 -2.715 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.776 2.721 -4.192 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.726 0.625 -3.690 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.628 0.749 -5.459 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.649 1.698 -3.688 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.317 3.318 -5.955 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.007 3.670 -7.475 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.703 5.141 -5.340 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.234 6.632 -6.314 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.811 5.437 -4.365 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.833 7.057 -3.104 0.00 0.00 H+0 HETATM 132 H UNK 0 1.232 1.368 -1.561 0.00 0.00 H+0 HETATM 133 H UNK 0 1.584 1.223 -3.588 0.00 0.00 H+0 HETATM 134 H UNK 0 2.698 -0.424 -4.905 0.00 0.00 H+0 HETATM 135 H UNK 0 4.841 -1.246 -5.955 0.00 0.00 H+0 HETATM 136 H UNK 0 5.735 0.039 -5.103 0.00 0.00 H+0 HETATM 137 H UNK 0 4.908 -0.768 -3.168 0.00 0.00 H+0 HETATM 138 H UNK 0 3.244 0.477 -7.167 0.00 0.00 H+0 HETATM 139 H UNK 0 4.295 2.553 -7.201 0.00 0.00 H+0 HETATM 140 H UNK 0 1.257 1.516 -6.165 0.00 0.00 H+0 HETATM 141 H UNK 0 1.505 3.647 -7.014 0.00 0.00 H+0 HETATM 142 H UNK 0 3.161 3.542 -4.858 0.00 0.00 H+0 HETATM 143 H UNK 0 1.208 4.018 -3.740 0.00 0.00 H+0 HETATM 144 H UNK 0 3.138 -3.996 -1.388 0.00 0.00 H+0 HETATM 145 H UNK 0 4.068 -3.591 0.061 0.00 0.00 H+0 HETATM 146 H UNK 0 4.272 -2.648 -1.418 0.00 0.00 H+0 HETATM 147 H UNK 0 1.362 -2.487 -2.247 0.00 0.00 H+0 HETATM 148 H UNK 0 2.464 -1.131 -2.253 0.00 0.00 H+0 HETATM 149 H UNK 0 0.909 -0.996 -1.427 0.00 0.00 H+0 HETATM 150 H UNK 0 2.051 -3.694 1.155 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.310 -3.397 -0.746 0.00 0.00 H+0 HETATM 152 H UNK 0 1.025 -4.508 -0.967 0.00 0.00 H+0 HETATM 153 H UNK 0 0.654 -5.579 1.125 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.788 -5.665 0.139 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.158 -2.889 0.680 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.764 -4.504 0.559 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.069 -3.555 2.016 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.261 -6.938 4.297 0.00 0.00 H+0 HETATM 159 H UNK 0 0.753 -5.682 3.649 0.00 0.00 H+0 HETATM 160 H UNK 0 0.190 -6.999 2.614 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.982 -7.088 1.660 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.260 -5.933 1.980 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.927 -7.937 2.938 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.685 -9.222 4.094 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 4 10 1 3 CONECT 3 2 82 83 84 CONECT 4 5 2 85 86 CONECT 5 6 4 87 88 CONECT 6 77 9 5 7 CONECT 7 6 89 8 CONECT 8 7 CONECT 9 11 6 10 90 CONECT 10 9 2 91 92 CONECT 11 12 74 9 CONECT 12 11 13 93 CONECT 13 14 12 94 95 CONECT 14 15 72 13 96 CONECT 15 17 69 14 16 CONECT 16 15 97 98 99 CONECT 17 18 15 100 101 CONECT 18 19 17 102 103 CONECT 19 18 66 20 104 CONECT 20 19 21 CONECT 21 53 22 20 105 CONECT 22 23 21 CONECT 23 27 22 24 106 CONECT 24 25 26 23 CONECT 25 24 CONECT 26 24 107 CONECT 27 29 23 28 108 CONECT 28 27 109 CONECT 29 53 27 30 110 CONECT 30 29 31 CONECT 31 40 32 30 111 CONECT 32 33 31 CONECT 33 36 32 34 112 CONECT 34 35 33 113 114 CONECT 35 34 115 CONECT 36 37 38 33 116 CONECT 37 36 117 CONECT 38 39 40 36 118 CONECT 39 38 119 CONECT 40 41 31 38 120 CONECT 41 40 42 CONECT 42 51 43 41 121 CONECT 43 44 42 CONECT 44 47 43 45 122 CONECT 45 46 44 123 124 CONECT 46 45 125 CONECT 47 49 44 48 126 CONECT 48 47 127 CONECT 49 51 47 50 128 CONECT 50 49 129 CONECT 51 42 49 52 130 CONECT 52 51 131 CONECT 53 21 29 54 132 CONECT 54 53 55 CONECT 55 64 56 54 133 CONECT 56 57 55 CONECT 57 60 56 58 134 CONECT 58 59 57 135 136 CONECT 59 58 137 CONECT 60 62 57 61 138 CONECT 61 60 139 CONECT 62 64 60 63 140 CONECT 63 62 141 CONECT 64 55 62 65 142 CONECT 65 64 143 CONECT 66 19 69 67 68 CONECT 67 66 144 145 146 CONECT 68 66 147 148 149 CONECT 69 66 15 70 150 CONECT 70 69 71 151 152 CONECT 71 70 72 153 154 CONECT 72 71 14 74 73 CONECT 73 72 155 156 157 CONECT 74 72 11 76 75 CONECT 75 74 158 159 160 CONECT 76 74 77 161 162 CONECT 77 76 6 78 163 CONECT 78 77 164 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 3 CONECT 83 3 CONECT 84 3 CONECT 85 4 CONECT 86 4 CONECT 87 5 CONECT 88 5 CONECT 89 7 CONECT 90 9 CONECT 91 10 CONECT 92 10 CONECT 93 12 CONECT 94 13 CONECT 95 13 CONECT 96 14 CONECT 97 16 CONECT 98 16 CONECT 99 16 CONECT 100 17 CONECT 101 17 CONECT 102 18 CONECT 103 18 CONECT 104 19 CONECT 105 21 CONECT 106 23 CONECT 107 26 CONECT 108 27 CONECT 109 28 CONECT 110 29 CONECT 111 31 CONECT 112 33 CONECT 113 34 CONECT 114 34 CONECT 115 35 CONECT 116 36 CONECT 117 37 CONECT 118 38 CONECT 119 39 CONECT 120 40 CONECT 121 42 CONECT 122 44 CONECT 123 45 CONECT 124 45 CONECT 125 46 CONECT 126 47 CONECT 127 48 CONECT 128 49 CONECT 129 50 CONECT 130 51 CONECT 131 52 CONECT 132 53 CONECT 133 55 CONECT 134 57 CONECT 135 58 CONECT 136 58 CONECT 137 59 CONECT 138 60 CONECT 139 61 CONECT 140 62 CONECT 141 63 CONECT 142 64 CONECT 143 65 CONECT 144 67 CONECT 145 67 CONECT 146 67 CONECT 147 68 CONECT 148 68 CONECT 149 68 CONECT 150 69 CONECT 151 70 CONECT 152 70 CONECT 153 71 CONECT 154 71 CONECT 155 73 CONECT 156 73 CONECT 157 73 CONECT 158 75 CONECT 159 75 CONECT 160 75 CONECT 161 76 CONECT 162 76 CONECT 163 77 CONECT 164 78 MASTER 0 0 0 0 0 0 0 0 164 0 344 0 END SMILES for NP0036915 (camellioside F)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])=O)[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([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])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([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@]1([H])O[H] INCHI for NP0036915 (camellioside F)InChI=1S/C54H86O24/c1-49(2)14-15-54(21-58)23(16-49)22-8-9-28-51(5)12-11-30(50(3,4)27(51)10-13-52(28,6)53(22,7)17-29(54)59)74-48-43(78-46-38(67)35(64)32(61)25(19-56)72-46)40(39(68)41(76-48)44(69)70)75-47-42(36(65)33(62)26(20-57)73-47)77-45-37(66)34(63)31(60)24(18-55)71-45/h8,21,23-43,45-48,55-57,59-68H,9-20H2,1-7H3,(H,69,70)/t23-,24-,25-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,45+,46+,47+,48-,51+,52-,53-,54-/m1/s1 3D Structure for NP0036915 (camellioside F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C54H86O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1119.2580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1118.55090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-formyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-formyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])=O)[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([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])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([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@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C54H86O24/c1-49(2)14-15-54(21-58)23(16-49)22-8-9-28-51(5)12-11-30(50(3,4)27(51)10-13-52(28,6)53(22,7)17-29(54)59)74-48-43(78-46-38(67)35(64)32(61)25(19-56)72-46)40(39(68)41(76-48)44(69)70)75-47-42(36(65)33(62)26(20-57)73-47)77-45-37(66)34(63)31(60)24(18-55)71-45/h8,21,23-43,45-48,55-57,59-68H,9-20H2,1-7H3,(H,69,70)/t23-,24-,25-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,45+,46+,47+,48-,51+,52-,53-,54-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XTUWFCIXXDFPMI-CHEKBMLJSA-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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