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Showing NP-Card for 9'-O-furanoylwilfordine (NP0036480)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 19:38:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:08:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0036480 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 9'-O-furanoylwilfordine | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 9'-O-furanoylwilfordine is found in Tripterygium wilfordii. It was first documented in 2012 (Luo, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0036480 (9'-O-furanoylwilfordine)Mrv1652306202121383D 121127 0 0 0 0 999 V2000 -6.1060 -2.0819 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6624 -2.2001 -2.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 -2.9773 -3.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9195 -1.3047 -1.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 -1.3064 -1.9561 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7287 -0.1703 -1.2317 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0765 1.2082 -1.9288 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4876 1.3224 -2.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0177 2.5752 -2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4711 2.5388 -2.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 3.5799 -1.7883 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 1.4913 -3.2326 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7858 0.7121 -4.3379 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6883 1.2996 -5.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0986 0.3335 -6.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 2.4368 -5.0589 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 1.0968 -3.1107 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2901 -0.4026 -2.7989 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6021 -0.9356 -3.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 -1.2277 -4.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -1.7719 -4.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 -1.0613 -5.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1428 -0.3649 -1.3054 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4195 0.9145 -0.7875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 1.7041 -1.8826 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6441 3.1924 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4952 1.5462 -1.9398 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1366 2.2424 -0.8534 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 2.2723 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 1.8504 -1.8808 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0483 2.9944 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 4.0674 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4690 4.7791 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1632 4.3835 2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 3.3393 2.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 2.6411 1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 1.4561 1.9378 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5976 1.9002 2.4729 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8837 0.8323 3.3347 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6065 1.4618 3.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 0.5156 4.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -0.5098 5.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 -1.1578 5.1876 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 -0.7423 6.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7432 -0.0797 6.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3432 -0.6858 7.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5533 -1.6771 8.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 -1.7074 7.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5740 -0.3953 2.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 -1.3757 2.3286 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4003 -0.2444 1.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 -1.3990 1.0835 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6601 -1.2349 1.1559 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3224 -2.4592 0.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 -2.7399 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9792 -2.0672 2.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1222 -3.9814 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5616 -4.7662 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2304 -5.9031 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4569 -6.2672 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 -5.4973 1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3553 -4.3582 1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 -0.0330 0.2878 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5243 0.2078 0.4533 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8884 0.8874 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3781 1.0268 1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 1.3477 2.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 -1.4985 -0.3726 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2859 -2.9305 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8797 -1.3279 -0.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2114 -2.1105 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6603 -2.9267 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5154 -1.1505 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 -1.2160 -3.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 -2.2867 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.9818 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0154 1.9296 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8747 3.5550 -2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5963 2.1361 -3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 2.5552 -3.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7927 0.8260 -6.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 0.0113 -6.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 -0.5248 -5.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 1.3449 -4.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 -1.0160 -3.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -1.0160 -4.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5588 -2.0284 -5.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 -2.6769 -3.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 3.4233 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 3.8125 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0523 3.5249 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8594 1.9526 -2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 0.5092 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1299 4.3456 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1314 5.6182 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 4.9055 3.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8518 0.7354 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 0.9273 2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 2.2015 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 2.7963 3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 1.9369 3.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0255 0.7155 4.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 2.2169 4.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 0.7385 5.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2805 -0.5380 8.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 -2.4562 7.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1462 -2.3047 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9027 -1.0160 2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 -4.5089 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7948 -6.5035 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9739 -7.1534 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9740 -5.7827 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8069 -3.7641 2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 0.8563 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8525 0.0597 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7062 1.7620 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6731 1.3616 2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9468 -3.6122 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5898 -3.0126 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 -3.3368 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 -1.7503 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 17 84 1 6 0 0 0 25 27 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 34 35 1 0 0 0 0 8 9 1 0 0 0 0 18 23 1 0 0 0 0 9 10 1 0 0 0 0 35 36 2 0 0 0 0 64 65 1 0 0 0 0 6 7 1 0 0 0 0 65 66 1 0 0 0 0 36 31 1 0 0 0 0 41 42 1 0 0 0 0 31 32 2 0 0 0 0 42 44 1 0 0 0 0 6 63 1 0 0 0 0 42 43 2 0 0 0 0 31 29 1 0 0 0 0 9 11 2 0 0 0 0 23 68 1 0 0 0 0 65 67 2 0 0 0 0 29 28 1 0 0 0 0 19 20 1 0 0 0 0 68 52 1 0 0 0 0 20 21 1 0 0 0 0 28 27 1 0 0 0 0 20 22 2 0 0 0 0 52 53 1 0 0 0 0 68 70 1 1 0 0 0 29 30 2 0 0 0 0 68 69 1 0 0 0 0 53 63 1 0 0 0 0 54 55 1 0 0 0 0 36 37 1 0 0 0 0 55 56 2 0 0 0 0 17 25 1 0 0 0 0 55 57 1 0 0 0 0 37 38 1 0 0 0 0 6 5 1 6 0 0 0 6 23 1 0 0 0 0 5 4 1 0 0 0 0 38 39 1 0 0 0 0 4 2 1 0 0 0 0 23 24 1 1 0 0 0 2 1 1 0 0 0 0 39 49 1 0 0 0 0 2 3 2 0 0 0 0 49 51 1 0 0 0 0 25 26 1 1 0 0 0 25 24 1 0 0 0 0 12 13 1 0 0 0 0 49 50 2 0 0 0 0 13 14 1 0 0 0 0 52 51 1 0 0 0 0 14 15 1 0 0 0 0 39 40 1 0 0 0 0 14 16 2 0 0 0 0 57 58 2 0 0 0 0 39 41 1 1 0 0 0 58 59 1 0 0 0 0 12 17 1 0 0 0 0 59 60 2 0 0 0 0 63 64 1 0 0 0 0 60 61 1 0 0 0 0 32 33 1 0 0 0 0 61 62 2 0 0 0 0 62 57 1 0 0 0 0 45 46 2 0 0 0 0 53 54 1 0 0 0 0 12 7 1 0 0 0 0 7 8 1 0 0 0 0 33 34 2 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 44 2 0 0 0 0 12 80 1 6 0 0 0 18 85 1 6 0 0 0 7 76 1 1 0 0 0 52107 1 1 0 0 0 53108 1 1 0 0 0 63114 1 1 0 0 0 32 94 1 0 0 0 0 33 95 1 0 0 0 0 34 96 1 0 0 0 0 27 92 1 0 0 0 0 27 93 1 0 0 0 0 37 97 1 0 0 0 0 37 98 1 0 0 0 0 38 99 1 0 0 0 0 38100 1 0 0 0 0 40101 1 0 0 0 0 40102 1 0 0 0 0 40103 1 0 0 0 0 10 77 1 0 0 0 0 10 78 1 0 0 0 0 10 79 1 0 0 0 0 66115 1 0 0 0 0 66116 1 0 0 0 0 66117 1 0 0 0 0 21 86 1 0 0 0 0 21 87 1 0 0 0 0 21 88 1 0 0 0 0 70121 1 0 0 0 0 69118 1 0 0 0 0 69119 1 0 0 0 0 69120 1 0 0 0 0 5 74 1 0 0 0 0 5 75 1 0 0 0 0 1 71 1 0 0 0 0 1 72 1 0 0 0 0 1 73 1 0 0 0 0 26 89 1 0 0 0 0 26 90 1 0 0 0 0 26 91 1 0 0 0 0 15 81 1 0 0 0 0 15 82 1 0 0 0 0 15 83 1 0 0 0 0 58109 1 0 0 0 0 59110 1 0 0 0 0 60111 1 0 0 0 0 61112 1 0 0 0 0 62113 1 0 0 0 0 45104 1 0 0 0 0 46105 1 0 0 0 0 48106 1 0 0 0 0 M END 3D MOL for NP0036480 (9'-O-furanoylwilfordine)RDKit 3D 121127 0 0 0 0 0 0 0 0999 V2000 -6.1060 -2.0819 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6624 -2.2001 -2.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 -2.9773 -3.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9195 -1.3047 -1.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 -1.3064 -1.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7287 -0.1703 -1.2317 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0765 1.2082 -1.9288 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4876 1.3224 -2.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0177 2.5752 -2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4711 2.5388 -2.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 3.5799 -1.7883 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 1.4913 -3.2326 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7858 0.7121 -4.3379 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6883 1.2996 -5.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0986 0.3335 -6.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 2.4368 -5.0589 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 1.0968 -3.1107 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2901 -0.4026 -2.7989 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6021 -0.9356 -3.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 -1.2277 -4.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -1.7719 -4.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 -1.0613 -5.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1428 -0.3649 -1.3054 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4195 0.9145 -0.7875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 1.7041 -1.8826 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6441 3.1924 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4952 1.5462 -1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 2.2424 -0.8534 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 2.2723 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 1.8504 -1.8808 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0483 2.9944 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 4.0674 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4690 4.7791 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1632 4.3835 2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 3.3393 2.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 2.6411 1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 1.4561 1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 1.9002 2.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 0.8323 3.3347 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6065 1.4618 3.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 0.5156 4.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -0.5098 5.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 -1.1578 5.1876 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 -0.7423 6.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7432 -0.0797 6.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3432 -0.6858 7.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5533 -1.6771 8.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 -1.7074 7.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5740 -0.3953 2.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 -1.3757 2.3286 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4003 -0.2444 1.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 -1.3990 1.0835 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6601 -1.2349 1.1559 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3224 -2.4592 0.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 -2.7399 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9792 -2.0672 2.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1222 -3.9814 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5616 -4.7662 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2304 -5.9031 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4569 -6.2672 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 -5.4973 1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3553 -4.3582 1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 -0.0330 0.2878 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5243 0.2078 0.4533 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8884 0.8874 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3781 1.0268 1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 1.3477 2.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 -1.4985 -0.3726 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2859 -2.9305 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8797 -1.3279 -0.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2114 -2.1105 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6603 -2.9267 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5154 -1.1505 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 -1.2160 -3.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 -2.2867 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.9818 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0154 1.9296 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8747 3.5550 -2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5963 2.1361 -3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 2.5552 -3.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7927 0.8260 -6.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 0.0113 -6.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 -0.5248 -5.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 1.3449 -4.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 -1.0160 -3.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -1.0160 -4.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5588 -2.0284 -5.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 -2.6769 -3.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 3.4233 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 3.8125 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0523 3.5249 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8594 1.9526 -2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 0.5092 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1299 4.3456 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1314 5.6182 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 4.9055 3.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8518 0.7354 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 0.9273 2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 2.2015 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 2.7963 3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 1.9369 3.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0255 0.7155 4.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 2.2169 4.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 0.7385 5.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2805 -0.5380 8.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 -2.4562 7.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1462 -2.3047 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9027 -1.0160 2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 -4.5089 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7948 -6.5035 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9739 -7.1534 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9740 -5.7827 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8069 -3.7641 2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 0.8563 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8525 0.0597 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7062 1.7620 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6731 1.3616 2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9468 -3.6122 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5898 -3.0126 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 -3.3368 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 -1.7503 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 17 84 1 6 25 27 1 0 17 18 1 0 18 19 1 0 34 35 1 0 8 9 1 0 18 23 1 0 9 10 1 0 35 36 2 0 64 65 1 0 6 7 1 0 65 66 1 0 36 31 1 0 41 42 1 0 31 32 2 0 42 44 1 0 6 63 1 0 42 43 2 0 31 29 1 0 9 11 2 0 23 68 1 0 65 67 2 0 29 28 1 0 19 20 1 0 68 52 1 0 20 21 1 0 28 27 1 0 20 22 2 0 52 53 1 0 68 70 1 1 29 30 2 0 68 69 1 0 53 63 1 0 54 55 1 0 36 37 1 0 55 56 2 0 17 25 1 0 55 57 1 0 37 38 1 0 6 5 1 6 6 23 1 0 5 4 1 0 38 39 1 0 4 2 1 0 23 24 1 1 2 1 1 0 39 49 1 0 2 3 2 0 49 51 1 0 25 26 1 1 25 24 1 0 12 13 1 0 49 50 2 0 13 14 1 0 52 51 1 0 14 15 1 0 39 40 1 0 14 16 2 0 57 58 2 0 39 41 1 1 58 59 1 0 12 17 1 0 59 60 2 0 63 64 1 0 60 61 1 0 32 33 1 0 61 62 2 0 62 57 1 0 45 46 2 0 53 54 1 0 12 7 1 0 7 8 1 0 33 34 2 0 44 45 1 0 46 47 1 0 47 48 1 0 48 44 2 0 12 80 1 6 18 85 1 6 7 76 1 1 52107 1 1 53108 1 1 63114 1 1 32 94 1 0 33 95 1 0 34 96 1 0 27 92 1 0 27 93 1 0 37 97 1 0 37 98 1 0 38 99 1 0 38100 1 0 40101 1 0 40102 1 0 40103 1 0 10 77 1 0 10 78 1 0 10 79 1 0 66115 1 0 66116 1 0 66117 1 0 21 86 1 0 21 87 1 0 21 88 1 0 70121 1 0 69118 1 0 69119 1 0 69120 1 0 5 74 1 0 5 75 1 0 1 71 1 0 1 72 1 0 1 73 1 0 26 89 1 0 26 90 1 0 26 91 1 0 15 81 1 0 15 82 1 0 15 83 1 0 58109 1 0 59110 1 0 60111 1 0 61112 1 0 62113 1 0 45104 1 0 46105 1 0 48106 1 0 M END 3D SDF for NP0036480 (9'-O-furanoylwilfordine)Mrv1652306202121383D 121127 0 0 0 0 999 V2000 -6.1060 -2.0819 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6624 -2.2001 -2.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 -2.9773 -3.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9195 -1.3047 -1.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 -1.3064 -1.9561 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7287 -0.1703 -1.2317 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0765 1.2082 -1.9288 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4876 1.3224 -2.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0177 2.5752 -2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4711 2.5388 -2.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 3.5799 -1.7883 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 1.4913 -3.2326 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7858 0.7121 -4.3379 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6883 1.2996 -5.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0986 0.3335 -6.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 2.4368 -5.0589 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 1.0968 -3.1107 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2901 -0.4026 -2.7989 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6021 -0.9356 -3.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 -1.2277 -4.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -1.7719 -4.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 -1.0613 -5.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1428 -0.3649 -1.3054 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4195 0.9145 -0.7875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 1.7041 -1.8826 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6441 3.1924 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4952 1.5462 -1.9398 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1366 2.2424 -0.8534 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 2.2723 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 1.8504 -1.8808 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0483 2.9944 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 4.0674 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4690 4.7791 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1632 4.3835 2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 3.3393 2.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 2.6411 1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 1.4561 1.9378 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5976 1.9002 2.4729 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8837 0.8323 3.3347 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6065 1.4618 3.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 0.5156 4.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -0.5098 5.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 -1.1578 5.1876 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 -0.7423 6.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7432 -0.0797 6.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3432 -0.6858 7.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5533 -1.6771 8.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 -1.7074 7.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5740 -0.3953 2.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 -1.3757 2.3286 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4003 -0.2444 1.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 -1.3990 1.0835 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6601 -1.2349 1.1559 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3224 -2.4592 0.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 -2.7399 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9792 -2.0672 2.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1222 -3.9814 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5616 -4.7662 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2304 -5.9031 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4569 -6.2672 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 -5.4973 1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3553 -4.3582 1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 -0.0330 0.2878 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5243 0.2078 0.4533 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8884 0.8874 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3781 1.0268 1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 1.3477 2.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 -1.4985 -0.3726 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2859 -2.9305 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8797 -1.3279 -0.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2114 -2.1105 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6603 -2.9267 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5154 -1.1505 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 -1.2160 -3.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 -2.2867 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.9818 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0154 1.9296 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8747 3.5550 -2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5963 2.1361 -3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 2.5552 -3.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7927 0.8260 -6.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 0.0113 -6.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 -0.5248 -5.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 1.3449 -4.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 -1.0160 -3.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -1.0160 -4.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5588 -2.0284 -5.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 -2.6769 -3.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 3.4233 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 3.8125 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0523 3.5249 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8594 1.9526 -2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 0.5092 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1299 4.3456 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1314 5.6182 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 4.9055 3.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8518 0.7354 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 0.9273 2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 2.2015 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 2.7963 3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 1.9369 3.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0255 0.7155 4.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 2.2169 4.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 0.7385 5.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2805 -0.5380 8.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 -2.4562 7.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1462 -2.3047 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9027 -1.0160 2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 -4.5089 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7948 -6.5035 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9739 -7.1534 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9740 -5.7827 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8069 -3.7641 2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 0.8563 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8525 0.0597 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7062 1.7620 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6731 1.3616 2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9468 -3.6122 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5898 -3.0126 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 -3.3368 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 -1.7503 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 17 84 1 6 0 0 0 25 27 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 34 35 1 0 0 0 0 8 9 1 0 0 0 0 18 23 1 0 0 0 0 9 10 1 0 0 0 0 35 36 2 0 0 0 0 64 65 1 0 0 0 0 6 7 1 0 0 0 0 65 66 1 0 0 0 0 36 31 1 0 0 0 0 41 42 1 0 0 0 0 31 32 2 0 0 0 0 42 44 1 0 0 0 0 6 63 1 0 0 0 0 42 43 2 0 0 0 0 31 29 1 0 0 0 0 9 11 2 0 0 0 0 23 68 1 0 0 0 0 65 67 2 0 0 0 0 29 28 1 0 0 0 0 19 20 1 0 0 0 0 68 52 1 0 0 0 0 20 21 1 0 0 0 0 28 27 1 0 0 0 0 20 22 2 0 0 0 0 52 53 1 0 0 0 0 68 70 1 1 0 0 0 29 30 2 0 0 0 0 68 69 1 0 0 0 0 53 63 1 0 0 0 0 54 55 1 0 0 0 0 36 37 1 0 0 0 0 55 56 2 0 0 0 0 17 25 1 0 0 0 0 55 57 1 0 0 0 0 37 38 1 0 0 0 0 6 5 1 6 0 0 0 6 23 1 0 0 0 0 5 4 1 0 0 0 0 38 39 1 0 0 0 0 4 2 1 0 0 0 0 23 24 1 1 0 0 0 2 1 1 0 0 0 0 39 49 1 0 0 0 0 2 3 2 0 0 0 0 49 51 1 0 0 0 0 25 26 1 1 0 0 0 25 24 1 0 0 0 0 12 13 1 0 0 0 0 49 50 2 0 0 0 0 13 14 1 0 0 0 0 52 51 1 0 0 0 0 14 15 1 0 0 0 0 39 40 1 0 0 0 0 14 16 2 0 0 0 0 57 58 2 0 0 0 0 39 41 1 1 0 0 0 58 59 1 0 0 0 0 12 17 1 0 0 0 0 59 60 2 0 0 0 0 63 64 1 0 0 0 0 60 61 1 0 0 0 0 32 33 1 0 0 0 0 61 62 2 0 0 0 0 62 57 1 0 0 0 0 45 46 2 0 0 0 0 53 54 1 0 0 0 0 12 7 1 0 0 0 0 7 8 1 0 0 0 0 33 34 2 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 44 2 0 0 0 0 12 80 1 6 0 0 0 18 85 1 6 0 0 0 7 76 1 1 0 0 0 52107 1 1 0 0 0 53108 1 1 0 0 0 63114 1 1 0 0 0 32 94 1 0 0 0 0 33 95 1 0 0 0 0 34 96 1 0 0 0 0 27 92 1 0 0 0 0 27 93 1 0 0 0 0 37 97 1 0 0 0 0 37 98 1 0 0 0 0 38 99 1 0 0 0 0 38100 1 0 0 0 0 40101 1 0 0 0 0 40102 1 0 0 0 0 40103 1 0 0 0 0 10 77 1 0 0 0 0 10 78 1 0 0 0 0 10 79 1 0 0 0 0 66115 1 0 0 0 0 66116 1 0 0 0 0 66117 1 0 0 0 0 21 86 1 0 0 0 0 21 87 1 0 0 0 0 21 88 1 0 0 0 0 70121 1 0 0 0 0 69118 1 0 0 0 0 69119 1 0 0 0 0 69120 1 0 0 0 0 5 74 1 0 0 0 0 5 75 1 0 0 0 0 1 71 1 0 0 0 0 1 72 1 0 0 0 0 1 73 1 0 0 0 0 26 89 1 0 0 0 0 26 90 1 0 0 0 0 26 91 1 0 0 0 0 15 81 1 0 0 0 0 15 82 1 0 0 0 0 15 83 1 0 0 0 0 58109 1 0 0 0 0 59110 1 0 0 0 0 60111 1 0 0 0 0 61112 1 0 0 0 0 62113 1 0 0 0 0 45104 1 0 0 0 0 46105 1 0 0 0 0 48106 1 0 0 0 0 M END > <DATABASE_ID> NP0036480 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1(C([H])([H])[H])[C@@]2([H])OC(=O)[C@](OC(=O)C3=C([H])OC([H])=C3[H])(C([H])([H])[H])C([H])([H])C([H])([H])C3=NC([H])=C([H])C([H])=C3C(=O)OC([H])([H])[C@@]3(O[C@@]11[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C48H51NO21/c1-24(50)61-23-47-38(65-27(4)53)34(63-25(2)51)33-36(64-26(3)52)48(47)46(8,59)37(35(39(47)66-28(5)54)67-40(55)29-13-10-9-11-14-29)68-43(58)44(6,69-41(56)30-17-20-60-21-30)18-16-32-31(15-12-19-49-32)42(57)62-22-45(33,7)70-48/h9-15,17,19-21,33-39,59H,16,18,22-23H2,1-8H3/t33-,34-,35+,36-,37+,38-,39+,44+,45+,46+,47-,48+/m1/s1 > <INCHI_KEY> RUOCMZOULQONMB-YEBDMRHCSA-N > <FORMULA> C48H51NO21 > <MOLECULAR_WEIGHT> 977.922 > <EXACT_MASS> 977.295357666 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 121 > <JCHEM_AVERAGE_POLARIZABILITY> 96.14731769061754 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-19-(benzoyloxy)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-15-yl furan-3-carboxylate > <ALOGPS_LOGP> 2.72 > <JCHEM_LOGP> 2.367036975999998 > <ALOGPS_LOGS> -3.64 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.735118837564826 > <JCHEM_PKA_STRONGEST_BASIC> 2.7148555284566944 > <JCHEM_POLAR_SURFACE_AREA> 292.19 > <JCHEM_REFRACTIVITY> 227.45999999999992 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.24e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-19-(benzoyloxy)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-15-yl furan-3-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0036480 (9'-O-furanoylwilfordine)RDKit 3D 121127 0 0 0 0 0 0 0 0999 V2000 -6.1060 -2.0819 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6624 -2.2001 -2.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 -2.9773 -3.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9195 -1.3047 -1.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 -1.3064 -1.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7287 -0.1703 -1.2317 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0765 1.2082 -1.9288 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4876 1.3224 -2.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0177 2.5752 -2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4711 2.5388 -2.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 3.5799 -1.7883 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 1.4913 -3.2326 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7858 0.7121 -4.3379 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6883 1.2996 -5.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0986 0.3335 -6.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 2.4368 -5.0589 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 1.0968 -3.1107 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2901 -0.4026 -2.7989 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6021 -0.9356 -3.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 -1.2277 -4.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -1.7719 -4.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 -1.0613 -5.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1428 -0.3649 -1.3054 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4195 0.9145 -0.7875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 1.7041 -1.8826 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6441 3.1924 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4952 1.5462 -1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 2.2424 -0.8534 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 2.2723 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 1.8504 -1.8808 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0483 2.9944 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 4.0674 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4690 4.7791 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1632 4.3835 2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 3.3393 2.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 2.6411 1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 1.4561 1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 1.9002 2.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 0.8323 3.3347 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6065 1.4618 3.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 0.5156 4.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -0.5098 5.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 -1.1578 5.1876 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 -0.7423 6.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7432 -0.0797 6.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3432 -0.6858 7.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5533 -1.6771 8.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 -1.7074 7.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5740 -0.3953 2.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 -1.3757 2.3286 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4003 -0.2444 1.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 -1.3990 1.0835 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6601 -1.2349 1.1559 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3224 -2.4592 0.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 -2.7399 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9792 -2.0672 2.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1222 -3.9814 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5616 -4.7662 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2304 -5.9031 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4569 -6.2672 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 -5.4973 1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3553 -4.3582 1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 -0.0330 0.2878 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5243 0.2078 0.4533 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8884 0.8874 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3781 1.0268 1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 1.3477 2.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 -1.4985 -0.3726 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2859 -2.9305 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8797 -1.3279 -0.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2114 -2.1105 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6603 -2.9267 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5154 -1.1505 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 -1.2160 -3.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 -2.2867 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.9818 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0154 1.9296 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8747 3.5550 -2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5963 2.1361 -3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 2.5552 -3.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7927 0.8260 -6.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 0.0113 -6.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 -0.5248 -5.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 1.3449 -4.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 -1.0160 -3.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -1.0160 -4.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5588 -2.0284 -5.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 -2.6769 -3.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 3.4233 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 3.8125 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0523 3.5249 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8594 1.9526 -2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 0.5092 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1299 4.3456 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1314 5.6182 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 4.9055 3.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8518 0.7354 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 0.9273 2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 2.2015 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 2.7963 3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 1.9369 3.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0255 0.7155 4.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 2.2169 4.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 0.7385 5.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2805 -0.5380 8.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 -2.4562 7.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1462 -2.3047 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9027 -1.0160 2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 -4.5089 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7948 -6.5035 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9739 -7.1534 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9740 -5.7827 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8069 -3.7641 2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 0.8563 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8525 0.0597 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7062 1.7620 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6731 1.3616 2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9468 -3.6122 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5898 -3.0126 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 -3.3368 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 -1.7503 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 17 84 1 6 25 27 1 0 17 18 1 0 18 19 1 0 34 35 1 0 8 9 1 0 18 23 1 0 9 10 1 0 35 36 2 0 64 65 1 0 6 7 1 0 65 66 1 0 36 31 1 0 41 42 1 0 31 32 2 0 42 44 1 0 6 63 1 0 42 43 2 0 31 29 1 0 9 11 2 0 23 68 1 0 65 67 2 0 29 28 1 0 19 20 1 0 68 52 1 0 20 21 1 0 28 27 1 0 20 22 2 0 52 53 1 0 68 70 1 1 29 30 2 0 68 69 1 0 53 63 1 0 54 55 1 0 36 37 1 0 55 56 2 0 17 25 1 0 55 57 1 0 37 38 1 0 6 5 1 6 6 23 1 0 5 4 1 0 38 39 1 0 4 2 1 0 23 24 1 1 2 1 1 0 39 49 1 0 2 3 2 0 49 51 1 0 25 26 1 1 25 24 1 0 12 13 1 0 49 50 2 0 13 14 1 0 52 51 1 0 14 15 1 0 39 40 1 0 14 16 2 0 57 58 2 0 39 41 1 1 58 59 1 0 12 17 1 0 59 60 2 0 63 64 1 0 60 61 1 0 32 33 1 0 61 62 2 0 62 57 1 0 45 46 2 0 53 54 1 0 12 7 1 0 7 8 1 0 33 34 2 0 44 45 1 0 46 47 1 0 47 48 1 0 48 44 2 0 12 80 1 6 18 85 1 6 7 76 1 1 52107 1 1 53108 1 1 63114 1 1 32 94 1 0 33 95 1 0 34 96 1 0 27 92 1 0 27 93 1 0 37 97 1 0 37 98 1 0 38 99 1 0 38100 1 0 40101 1 0 40102 1 0 40103 1 0 10 77 1 0 10 78 1 0 10 79 1 0 66115 1 0 66116 1 0 66117 1 0 21 86 1 0 21 87 1 0 21 88 1 0 70121 1 0 69118 1 0 69119 1 0 69120 1 0 5 74 1 0 5 75 1 0 1 71 1 0 1 72 1 0 1 73 1 0 26 89 1 0 26 90 1 0 26 91 1 0 15 81 1 0 15 82 1 0 15 83 1 0 58109 1 0 59110 1 0 60111 1 0 61112 1 0 62113 1 0 45104 1 0 46105 1 0 48106 1 0 M END PDB for NP0036480 (9'-O-furanoylwilfordine)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 -6.106 -2.082 -1.975 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.662 -2.200 -2.354 0.00 0.00 C+0 HETATM 3 O UNK 0 -4.221 -2.977 -3.188 0.00 0.00 O+0 HETATM 4 O UNK 0 -3.920 -1.305 -1.649 0.00 0.00 O+0 HETATM 5 C UNK 0 -2.519 -1.306 -1.956 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.729 -0.170 -1.232 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.076 1.208 -1.929 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.488 1.322 -2.209 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.018 2.575 -2.125 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.471 2.539 -2.484 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.409 3.580 -1.788 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.260 1.491 -3.233 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.786 0.712 -4.338 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.688 1.300 -5.167 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.099 0.334 -6.236 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.121 2.437 -5.059 0.00 0.00 O+0 HETATM 17 C UNK 0 0.235 1.097 -3.111 0.00 0.00 C+0 HETATM 18 C UNK 0 0.290 -0.403 -2.799 0.00 0.00 C+0 HETATM 19 O UNK 0 1.602 -0.936 -3.021 0.00 0.00 O+0 HETATM 20 C UNK 0 1.927 -1.228 -4.310 0.00 0.00 C+0 HETATM 21 C UNK 0 3.320 -1.772 -4.378 0.00 0.00 C+0 HETATM 22 O UNK 0 1.193 -1.061 -5.273 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.143 -0.365 -1.305 0.00 0.00 C+0 HETATM 24 O UNK 0 0.420 0.915 -0.788 0.00 0.00 O+0 HETATM 25 C UNK 0 0.944 1.704 -1.883 0.00 0.00 C+0 HETATM 26 C UNK 0 0.644 3.192 -1.639 0.00 0.00 C+0 HETATM 27 C UNK 0 2.495 1.546 -1.940 0.00 0.00 C+0 HETATM 28 O UNK 0 3.137 2.242 -0.853 0.00 0.00 O+0 HETATM 29 C UNK 0 4.486 2.272 -0.956 0.00 0.00 C+0 HETATM 30 O UNK 0 5.161 1.850 -1.881 0.00 0.00 O+0 HETATM 31 C UNK 0 5.048 2.994 0.192 0.00 0.00 C+0 HETATM 32 C UNK 0 5.905 4.067 -0.079 0.00 0.00 C+0 HETATM 33 C UNK 0 6.469 4.779 0.973 0.00 0.00 C+0 HETATM 34 C UNK 0 6.163 4.383 2.262 0.00 0.00 C+0 HETATM 35 N UNK 0 5.356 3.339 2.555 0.00 0.00 N+0 HETATM 36 C UNK 0 4.806 2.641 1.520 0.00 0.00 C+0 HETATM 37 C UNK 0 3.968 1.456 1.938 0.00 0.00 C+0 HETATM 38 C UNK 0 2.598 1.900 2.473 0.00 0.00 C+0 HETATM 39 C UNK 0 1.884 0.832 3.335 0.00 0.00 C+0 HETATM 40 C UNK 0 0.607 1.462 3.921 0.00 0.00 C+0 HETATM 41 O UNK 0 2.792 0.516 4.414 0.00 0.00 O+0 HETATM 42 C UNK 0 2.467 -0.510 5.251 0.00 0.00 C+0 HETATM 43 O UNK 0 1.430 -1.158 5.188 0.00 0.00 O+0 HETATM 44 C UNK 0 3.496 -0.742 6.242 0.00 0.00 C+0 HETATM 45 C UNK 0 4.743 -0.080 6.437 0.00 0.00 C+0 HETATM 46 C UNK 0 5.343 -0.686 7.516 0.00 0.00 C+0 HETATM 47 O UNK 0 4.553 -1.677 8.001 0.00 0.00 O+0 HETATM 48 C UNK 0 3.438 -1.707 7.227 0.00 0.00 C+0 HETATM 49 C UNK 0 1.574 -0.395 2.450 0.00 0.00 C+0 HETATM 50 O UNK 0 2.303 -1.376 2.329 0.00 0.00 O+0 HETATM 51 O UNK 0 0.400 -0.244 1.786 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.128 -1.399 1.083 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.660 -1.235 1.156 0.00 0.00 C+0 HETATM 54 O UNK 0 -2.322 -2.459 0.771 0.00 0.00 O+0 HETATM 55 C UNK 0 -3.481 -2.740 1.428 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.979 -2.067 2.317 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.122 -3.981 0.916 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.562 -4.766 -0.098 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.230 -5.903 -0.559 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.457 -6.267 -0.006 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.019 -5.497 1.010 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.355 -4.358 1.469 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.112 -0.033 0.288 0.00 0.00 C+0 HETATM 64 O UNK 0 -3.524 0.208 0.453 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.888 0.887 1.578 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.378 1.027 1.634 0.00 0.00 C+0 HETATM 67 O UNK 0 -3.116 1.348 2.406 0.00 0.00 O+0 HETATM 68 C UNK 0 0.440 -1.498 -0.373 0.00 0.00 C+0 HETATM 69 C UNK 0 0.286 -2.930 -0.908 0.00 0.00 C+0 HETATM 70 O UNK 0 1.880 -1.328 -0.325 0.00 0.00 O+0 HETATM 71 H UNK 0 -6.211 -2.111 -0.887 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.660 -2.927 -2.393 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.515 -1.151 -2.373 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.422 -1.216 -3.040 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.134 -2.287 -1.695 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.821 1.982 -1.199 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.015 1.930 -1.758 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.875 3.555 -2.464 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.596 2.136 -3.492 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.331 2.555 -3.487 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.793 0.826 -6.922 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.221 0.011 -6.801 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.602 -0.525 -5.783 0.00 0.00 H+0 HETATM 84 H UNK 0 0.760 1.345 -4.040 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.391 -1.016 -3.391 0.00 0.00 H+0 HETATM 86 H UNK 0 4.029 -1.016 -4.031 0.00 0.00 H+0 HETATM 87 H UNK 0 3.559 -2.028 -5.414 0.00 0.00 H+0 HETATM 88 H UNK 0 3.394 -2.677 -3.769 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.420 3.423 -1.577 0.00 0.00 H+0 HETATM 90 H UNK 0 1.072 3.813 -2.434 0.00 0.00 H+0 HETATM 91 H UNK 0 1.052 3.525 -0.678 0.00 0.00 H+0 HETATM 92 H UNK 0 2.859 1.953 -2.892 0.00 0.00 H+0 HETATM 93 H UNK 0 2.811 0.509 -1.840 0.00 0.00 H+0 HETATM 94 H UNK 0 6.130 4.346 -1.106 0.00 0.00 H+0 HETATM 95 H UNK 0 7.131 5.618 0.792 0.00 0.00 H+0 HETATM 96 H UNK 0 6.575 4.906 3.122 0.00 0.00 H+0 HETATM 97 H UNK 0 3.852 0.735 1.122 0.00 0.00 H+0 HETATM 98 H UNK 0 4.534 0.927 2.715 0.00 0.00 H+0 HETATM 99 H UNK 0 1.961 2.201 1.631 0.00 0.00 H+0 HETATM 100 H UNK 0 2.737 2.796 3.094 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.004 1.937 3.145 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.026 0.716 4.413 0.00 0.00 H+0 HETATM 103 H UNK 0 0.854 2.217 4.675 0.00 0.00 H+0 HETATM 104 H UNK 0 5.150 0.739 5.858 0.00 0.00 H+0 HETATM 105 H UNK 0 6.281 -0.538 8.034 0.00 0.00 H+0 HETATM 106 H UNK 0 2.704 -2.456 7.492 0.00 0.00 H+0 HETATM 107 H UNK 0 0.146 -2.305 1.642 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.903 -1.016 2.204 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.611 -4.509 -0.551 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.795 -6.503 -1.355 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.974 -7.153 -0.367 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.974 -5.783 1.445 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.807 -3.764 2.262 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.590 0.856 0.666 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.853 0.060 1.446 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.706 1.762 0.895 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.673 1.362 2.632 0.00 0.00 H+0 HETATM 118 H UNK 0 0.947 -3.612 -0.357 0.00 0.00 H+0 HETATM 119 H UNK 0 0.590 -3.013 -1.955 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.715 -3.337 -0.815 0.00 0.00 H+0 HETATM 121 H UNK 0 2.221 -1.750 0.491 0.00 0.00 H+0 CONECT 1 2 71 72 73 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 6 4 74 75 CONECT 6 7 63 5 23 CONECT 7 6 12 8 76 CONECT 8 9 7 CONECT 9 8 10 11 CONECT 10 9 77 78 79 CONECT 11 9 CONECT 12 13 17 7 80 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 81 82 83 CONECT 16 14 CONECT 17 84 18 25 12 CONECT 18 17 19 23 85 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 86 87 88 CONECT 22 20 CONECT 23 18 68 6 24 CONECT 24 23 25 CONECT 25 27 17 26 24 CONECT 26 25 89 90 91 CONECT 27 25 28 92 93 CONECT 28 29 27 CONECT 29 31 28 30 CONECT 30 29 CONECT 31 36 32 29 CONECT 32 31 33 94 CONECT 33 32 34 95 CONECT 34 35 33 96 CONECT 35 34 36 CONECT 36 35 31 37 CONECT 37 36 38 97 98 CONECT 38 37 39 99 100 CONECT 39 38 49 40 41 CONECT 40 39 101 102 103 CONECT 41 42 39 CONECT 42 41 44 43 CONECT 43 42 CONECT 44 42 45 48 CONECT 45 46 44 104 CONECT 46 45 47 105 CONECT 47 46 48 CONECT 48 47 44 106 CONECT 49 39 51 50 CONECT 50 49 CONECT 51 49 52 CONECT 52 68 53 51 107 CONECT 53 52 63 54 108 CONECT 54 55 53 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 62 CONECT 58 57 59 109 CONECT 59 58 60 110 CONECT 60 59 61 111 CONECT 61 60 62 112 CONECT 62 61 57 113 CONECT 63 6 53 64 114 CONECT 64 65 63 CONECT 65 64 66 67 CONECT 66 65 115 116 117 CONECT 67 65 CONECT 68 23 52 70 69 CONECT 69 68 118 119 120 CONECT 70 68 121 CONECT 71 1 CONECT 72 1 CONECT 73 1 CONECT 74 5 CONECT 75 5 CONECT 76 7 CONECT 77 10 CONECT 78 10 CONECT 79 10 CONECT 80 12 CONECT 81 15 CONECT 82 15 CONECT 83 15 CONECT 84 17 CONECT 85 18 CONECT 86 21 CONECT 87 21 CONECT 88 21 CONECT 89 26 CONECT 90 26 CONECT 91 26 CONECT 92 27 CONECT 93 27 CONECT 94 32 CONECT 95 33 CONECT 96 34 CONECT 97 37 CONECT 98 37 CONECT 99 38 CONECT 100 38 CONECT 101 40 CONECT 102 40 CONECT 103 40 CONECT 104 45 CONECT 105 46 CONECT 106 48 CONECT 107 52 CONECT 108 53 CONECT 109 58 CONECT 110 59 CONECT 111 60 CONECT 112 61 CONECT 113 62 CONECT 114 63 CONECT 115 66 CONECT 116 66 CONECT 117 66 CONECT 118 69 CONECT 119 69 CONECT 120 69 CONECT 121 70 MASTER 0 0 0 0 0 0 0 0 121 0 254 0 END SMILES for NP0036480 (9'-O-furanoylwilfordine)[H]O[C@@]1(C([H])([H])[H])[C@@]2([H])OC(=O)[C@](OC(=O)C3=C([H])OC([H])=C3[H])(C([H])([H])[H])C([H])([H])C([H])([H])C3=NC([H])=C([H])C([H])=C3C(=O)OC([H])([H])[C@@]3(O[C@@]11[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H] INCHI for NP0036480 (9'-O-furanoylwilfordine)InChI=1S/C48H51NO21/c1-24(50)61-23-47-38(65-27(4)53)34(63-25(2)51)33-36(64-26(3)52)48(47)46(8,59)37(35(39(47)66-28(5)54)67-40(55)29-13-10-9-11-14-29)68-43(58)44(6,69-41(56)30-17-20-60-21-30)18-16-32-31(15-12-19-49-32)42(57)62-22-45(33,7)70-48/h9-15,17,19-21,33-39,59H,16,18,22-23H2,1-8H3/t33-,34-,35+,36-,37+,38-,39+,44+,45+,46+,47-,48+/m1/s1 3D Structure for NP0036480 (9'-O-furanoylwilfordine) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C48H51NO21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 977.9220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 977.29536 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-19-(benzoyloxy)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-15-yl furan-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-19-(benzoyloxy)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-15-yl furan-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1(C([H])([H])[H])[C@@]2([H])OC(=O)[C@](OC(=O)C3=C([H])OC([H])=C3[H])(C([H])([H])[H])C([H])([H])C([H])([H])C3=NC([H])=C([H])C([H])=C3C(=O)OC([H])([H])[C@@]3(O[C@@]11[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C48H51NO21/c1-24(50)61-23-47-38(65-27(4)53)34(63-25(2)51)33-36(64-26(3)52)48(47)46(8,59)37(35(39(47)66-28(5)54)67-40(55)29-13-10-9-11-14-29)68-43(58)44(6,69-41(56)30-17-20-60-21-30)18-16-32-31(15-12-19-49-32)42(57)62-22-45(33,7)70-48/h9-15,17,19-21,33-39,59H,16,18,22-23H2,1-8H3/t33-,34-,35+,36-,37+,38-,39+,44+,45+,46+,47-,48+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RUOCMZOULQONMB-YEBDMRHCSA-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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