Showing NP-Card for Fomitoside J (NP0005673)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 02:51:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:52:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0005673 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Fomitoside J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Fomitoside J is found in Fomitopsis pinicola. It was first documented in 2005 (PMID: 15679320). Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2R)-2-[(2S,5R,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0005673 (Fomitoside J)Mrv1652307012118043D 105109 0 0 0 0 999 V2000 -0.6541 4.6518 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 4.2719 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9455 3.3967 -1.8959 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7707 2.1776 -1.7124 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3762 1.1755 -0.7476 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5097 0.1180 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4254 0.3281 -1.5955 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 -0.9814 0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5364 -1.9700 -0.0105 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1998 -2.1127 1.3442 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7200 -0.9176 1.8027 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2766 -3.1672 1.1777 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9912 -3.2873 2.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6229 -4.4651 0.7838 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3939 -5.1875 -0.3054 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7307 -5.2639 0.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2889 -4.3161 0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9625 -3.3190 -0.3784 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2784 -3.6528 -1.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 0.3674 -0.7741 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0279 -0.5152 -2.0274 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3541 -1.1593 -1.8401 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7575 -0.7494 -0.4387 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0916 -1.6645 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2324 -0.6916 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 0.3063 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 1.4296 0.9864 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5145 1.2593 0.8617 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1808 0.6962 -0.4632 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0113 1.3468 -1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 0.4085 0.5132 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7876 1.2962 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 1.0517 1.8283 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1235 1.2232 1.8739 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9273 0.2556 1.0745 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1056 -0.0056 1.8177 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2509 -1.0860 0.9075 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4306 -1.8247 2.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0024 -1.8725 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8108 -0.9697 0.5202 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4985 -1.6239 -0.8066 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0020 -1.8185 -0.8006 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0628 4.7458 -0.0392 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8446 5.5391 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7551 5.6269 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 4.3492 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 5.3038 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 3.2036 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 3.9867 -2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0961 1.7520 -2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7934 2.5886 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 1.5850 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3167 -1.7135 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4358 -2.5033 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5988 -0.7833 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9786 -2.8930 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9737 -3.3052 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6825 -5.1501 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0170 -6.2285 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3096 -4.7236 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1701 -6.1039 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8397 -3.2527 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 -2.8411 -2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 -0.4805 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 0.0590 -2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7888 -1.3141 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 -0.8801 -2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -2.2743 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 -1.2744 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 -2.4178 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6607 -2.3460 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 2.3644 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 1.5166 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2067 0.6302 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 2.2338 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9261 0.7708 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 1.3249 -2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 2.3511 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3975 0.8132 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4152 2.1473 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9497 1.8200 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 0.4122 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 2.0829 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4177 1.1911 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4589 2.2578 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3027 0.6732 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8727 -0.1803 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2541 -2.5489 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 -1.0926 3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4891 -2.3631 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7896 -1.5545 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8138 -2.9702 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1075 -1.7506 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 -1.5520 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 -2.6466 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 -1.1039 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 -2.7379 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6267 -2.1452 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 3.8920 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 6.0368 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3827 6.3411 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5173 4.8580 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 6.5458 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 5.9564 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2080 5.0333 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 6 0 0 0 26 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 2 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 18 9 1 0 0 0 0 29 20 1 0 0 0 0 40 31 1 0 0 0 0 29 23 1 0 0 0 0 42 25 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 1 0 0 0 9 53 1 6 0 0 0 10 54 1 1 0 0 0 11 55 1 0 0 0 0 12 56 1 6 0 0 0 13 57 1 0 0 0 0 14 58 1 1 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 16 61 1 0 0 0 0 18 62 1 6 0 0 0 19 63 1 0 0 0 0 20 64 1 1 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 35 86 1 6 0 0 0 36 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 39 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 1 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 42 97 1 0 0 0 0 42 98 1 0 0 0 0 43 99 1 1 0 0 0 44100 1 0 0 0 0 44101 1 0 0 0 0 44102 1 0 0 0 0 45103 1 0 0 0 0 45104 1 0 0 0 0 45105 1 0 0 0 0 M END 3D MOL for NP0005673 (Fomitoside J)RDKit 3D 105109 0 0 0 0 0 0 0 0999 V2000 -0.6541 4.6518 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 4.2719 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9455 3.3967 -1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7707 2.1776 -1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 1.1755 -0.7476 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5097 0.1180 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4254 0.3281 -1.5955 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 -0.9814 0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5364 -1.9700 -0.0105 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1998 -2.1127 1.3442 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7200 -0.9176 1.8027 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2766 -3.1672 1.1777 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9912 -3.2873 2.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6229 -4.4651 0.7838 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3939 -5.1875 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7307 -5.2639 0.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2889 -4.3161 0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9625 -3.3190 -0.3784 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2784 -3.6528 -1.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 0.3674 -0.7741 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0279 -0.5152 -2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -1.1593 -1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 -0.7494 -0.4387 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0916 -1.6645 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2324 -0.6916 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 0.3063 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 1.4296 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 1.2593 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1808 0.6962 -0.4632 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0113 1.3468 -1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 0.4085 0.5132 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7876 1.2962 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 1.0517 1.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1235 1.2232 1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9273 0.2556 1.0745 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1056 -0.0056 1.8177 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2509 -1.0860 0.9075 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4306 -1.8247 2.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0024 -1.8725 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8108 -0.9697 0.5202 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4985 -1.6239 -0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 -1.8185 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 4.7458 -0.0392 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8446 5.5391 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7551 5.6269 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 4.3492 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 5.3038 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 3.2036 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 3.9867 -2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0961 1.7520 -2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7934 2.5886 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 1.5850 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3167 -1.7135 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4358 -2.5033 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5988 -0.7833 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9786 -2.8930 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9737 -3.3052 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6825 -5.1501 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0170 -6.2285 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3096 -4.7236 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1701 -6.1039 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8397 -3.2527 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 -2.8411 -2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 -0.4805 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 0.0590 -2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7888 -1.3141 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 -0.8801 -2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -2.2743 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 -1.2744 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 -2.4178 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6607 -2.3460 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 2.3644 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 1.5166 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2067 0.6302 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 2.2338 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9261 0.7708 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 1.3249 -2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 2.3511 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3975 0.8132 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4152 2.1473 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9497 1.8200 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 0.4122 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 2.0829 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4177 1.1911 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4589 2.2578 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3027 0.6732 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8727 -0.1803 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2541 -2.5489 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 -1.0926 3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4891 -2.3631 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7896 -1.5545 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8138 -2.9702 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1075 -1.7506 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 -1.5520 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 -2.6466 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 -1.1039 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 -2.7379 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6267 -2.1452 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 3.8920 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 6.0368 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3827 6.3411 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5173 4.8580 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 6.5458 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 5.9564 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2080 5.0333 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 1 0 18 19 1 0 5 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 1 23 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 6 26 31 1 0 31 32 1 6 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 1 37 39 1 0 37 40 1 0 40 41 1 0 41 42 1 0 2 43 1 0 43 44 1 0 43 45 1 0 18 9 1 0 29 20 1 0 40 31 1 0 29 23 1 0 42 25 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 1 9 53 1 6 10 54 1 1 11 55 1 0 12 56 1 6 13 57 1 0 14 58 1 1 15 59 1 0 15 60 1 0 16 61 1 0 18 62 1 6 19 63 1 0 20 64 1 1 21 65 1 0 21 66 1 0 22 67 1 0 22 68 1 0 24 69 1 0 24 70 1 0 24 71 1 0 27 72 1 0 27 73 1 0 28 74 1 0 28 75 1 0 30 76 1 0 30 77 1 0 30 78 1 0 32 79 1 0 32 80 1 0 32 81 1 0 33 82 1 0 33 83 1 0 34 84 1 0 34 85 1 0 35 86 1 6 36 87 1 0 38 88 1 0 38 89 1 0 38 90 1 0 39 91 1 0 39 92 1 0 39 93 1 0 40 94 1 1 41 95 1 0 41 96 1 0 42 97 1 0 42 98 1 0 43 99 1 1 44100 1 0 44101 1 0 44102 1 0 45103 1 0 45104 1 0 45105 1 0 M END 3D SDF for NP0005673 (Fomitoside J)Mrv1652307012118043D 105109 0 0 0 0 999 V2000 -0.6541 4.6518 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 4.2719 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9455 3.3967 -1.8959 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7707 2.1776 -1.7124 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3762 1.1755 -0.7476 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5097 0.1180 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4254 0.3281 -1.5955 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 -0.9814 0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5364 -1.9700 -0.0105 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1998 -2.1127 1.3442 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7200 -0.9176 1.8027 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2766 -3.1672 1.1777 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9912 -3.2873 2.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6229 -4.4651 0.7838 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3939 -5.1875 -0.3054 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7307 -5.2639 0.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2889 -4.3161 0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9625 -3.3190 -0.3784 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2784 -3.6528 -1.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 0.3674 -0.7741 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0279 -0.5152 -2.0274 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3541 -1.1593 -1.8401 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7575 -0.7494 -0.4387 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0916 -1.6645 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2324 -0.6916 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 0.3063 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 1.4296 0.9864 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5145 1.2593 0.8617 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1808 0.6962 -0.4632 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0113 1.3468 -1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 0.4085 0.5132 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7876 1.2962 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 1.0517 1.8283 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1235 1.2232 1.8739 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9273 0.2556 1.0745 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1056 -0.0056 1.8177 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2509 -1.0860 0.9075 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4306 -1.8247 2.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0024 -1.8725 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8108 -0.9697 0.5202 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4985 -1.6239 -0.8066 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0020 -1.8185 -0.8006 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0628 4.7458 -0.0392 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8446 5.5391 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7551 5.6269 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 4.3492 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 5.3038 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 3.2036 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 3.9867 -2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0961 1.7520 -2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7934 2.5886 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 1.5850 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3167 -1.7135 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4358 -2.5033 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5988 -0.7833 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9786 -2.8930 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9737 -3.3052 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6825 -5.1501 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0170 -6.2285 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3096 -4.7236 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1701 -6.1039 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8397 -3.2527 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 -2.8411 -2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 -0.4805 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 0.0590 -2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7888 -1.3141 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 -0.8801 -2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -2.2743 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 -1.2744 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 -2.4178 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6607 -2.3460 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 2.3644 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 1.5166 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2067 0.6302 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 2.2338 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9261 0.7708 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 1.3249 -2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 2.3511 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3975 0.8132 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4152 2.1473 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9497 1.8200 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 0.4122 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 2.0829 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4177 1.1911 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4589 2.2578 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3027 0.6732 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8727 -0.1803 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2541 -2.5489 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 -1.0926 3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4891 -2.3631 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7896 -1.5545 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8138 -2.9702 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1075 -1.7506 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 -1.5520 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 -2.6466 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 -1.1039 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 -2.7379 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6267 -2.1452 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 3.8920 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 6.0368 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3827 6.3411 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5173 4.8580 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 6.5458 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 5.9564 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2080 5.0333 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 6 0 0 0 26 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 2 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 18 9 1 0 0 0 0 29 20 1 0 0 0 0 40 31 1 0 0 0 0 29 23 1 0 0 0 0 42 25 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 1 0 0 0 9 53 1 6 0 0 0 10 54 1 1 0 0 0 11 55 1 0 0 0 0 12 56 1 6 0 0 0 13 57 1 0 0 0 0 14 58 1 1 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 16 61 1 0 0 0 0 18 62 1 6 0 0 0 19 63 1 0 0 0 0 20 64 1 1 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 35 86 1 6 0 0 0 36 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 39 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 1 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 42 97 1 0 0 0 0 42 98 1 0 0 0 0 43 99 1 1 0 0 0 44100 1 0 0 0 0 44101 1 0 0 0 0 44102 1 0 0 0 0 45103 1 0 0 0 0 45104 1 0 0 0 0 45105 1 0 0 0 0 M END > <DATABASE_ID> NP0005673 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C4=C(C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C37H60O8/c1-20(2)21(3)9-10-22(32(42)45-31-30(41)29(40)26(19-38)44-33(31)43)23-13-17-37(8)25-11-12-27-34(4,5)28(39)15-16-35(27,6)24(25)14-18-36(23,37)7/h20,22-23,26-31,33,38-41,43H,3,9-19H2,1-2,4-8H3/t22-,23-,26-,27+,28-,29-,30+,31-,33-,35-,36-,37+/m1/s1 > <INCHI_KEY> MLULOKGFNLICLC-LXWNUUNISA-N > <FORMULA> C37H60O8 > <MOLECULAR_WEIGHT> 632.879 > <EXACT_MASS> 632.428818892 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 105 > <JCHEM_AVERAGE_POLARIZABILITY> 72.4828653281807 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2R)-2-[(2S,5R,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate > <ALOGPS_LOGP> 4.68 > <JCHEM_LOGP> 4.719282611333334 > <ALOGPS_LOGS> -4.83 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.775650797938255 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.302265550481502 > <JCHEM_PKA_STRONGEST_BASIC> -0.8068604631067039 > <JCHEM_POLAR_SURFACE_AREA> 136.68 > <JCHEM_REFRACTIVITY> 172.1433 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.47e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2R)-2-[(2S,5R,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0005673 (Fomitoside J)RDKit 3D 105109 0 0 0 0 0 0 0 0999 V2000 -0.6541 4.6518 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 4.2719 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9455 3.3967 -1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7707 2.1776 -1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 1.1755 -0.7476 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5097 0.1180 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4254 0.3281 -1.5955 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 -0.9814 0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5364 -1.9700 -0.0105 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1998 -2.1127 1.3442 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7200 -0.9176 1.8027 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2766 -3.1672 1.1777 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9912 -3.2873 2.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6229 -4.4651 0.7838 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3939 -5.1875 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7307 -5.2639 0.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2889 -4.3161 0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9625 -3.3190 -0.3784 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2784 -3.6528 -1.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 0.3674 -0.7741 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0279 -0.5152 -2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -1.1593 -1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 -0.7494 -0.4387 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0916 -1.6645 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2324 -0.6916 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 0.3063 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 1.4296 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 1.2593 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1808 0.6962 -0.4632 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0113 1.3468 -1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 0.4085 0.5132 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7876 1.2962 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 1.0517 1.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1235 1.2232 1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9273 0.2556 1.0745 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1056 -0.0056 1.8177 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2509 -1.0860 0.9075 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4306 -1.8247 2.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0024 -1.8725 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8108 -0.9697 0.5202 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4985 -1.6239 -0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 -1.8185 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 4.7458 -0.0392 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8446 5.5391 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7551 5.6269 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 4.3492 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 5.3038 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 3.2036 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 3.9867 -2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0961 1.7520 -2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7934 2.5886 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 1.5850 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3167 -1.7135 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4358 -2.5033 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5988 -0.7833 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9786 -2.8930 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9737 -3.3052 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6825 -5.1501 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0170 -6.2285 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3096 -4.7236 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1701 -6.1039 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8397 -3.2527 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 -2.8411 -2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 -0.4805 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 0.0590 -2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7888 -1.3141 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 -0.8801 -2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -2.2743 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 -1.2744 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 -2.4178 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6607 -2.3460 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 2.3644 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 1.5166 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2067 0.6302 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 2.2338 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9261 0.7708 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 1.3249 -2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 2.3511 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3975 0.8132 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4152 2.1473 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9497 1.8200 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 0.4122 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 2.0829 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4177 1.1911 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4589 2.2578 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3027 0.6732 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8727 -0.1803 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2541 -2.5489 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 -1.0926 3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4891 -2.3631 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7896 -1.5545 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8138 -2.9702 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1075 -1.7506 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 -1.5520 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 -2.6466 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 -1.1039 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 -2.7379 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6267 -2.1452 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 3.8920 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 6.0368 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3827 6.3411 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5173 4.8580 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 6.5458 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 5.9564 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2080 5.0333 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 1 0 18 19 1 0 5 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 1 23 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 6 26 31 1 0 31 32 1 6 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 1 37 39 1 0 37 40 1 0 40 41 1 0 41 42 1 0 2 43 1 0 43 44 1 0 43 45 1 0 18 9 1 0 29 20 1 0 40 31 1 0 29 23 1 0 42 25 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 1 9 53 1 6 10 54 1 1 11 55 1 0 12 56 1 6 13 57 1 0 14 58 1 1 15 59 1 0 15 60 1 0 16 61 1 0 18 62 1 6 19 63 1 0 20 64 1 1 21 65 1 0 21 66 1 0 22 67 1 0 22 68 1 0 24 69 1 0 24 70 1 0 24 71 1 0 27 72 1 0 27 73 1 0 28 74 1 0 28 75 1 0 30 76 1 0 30 77 1 0 30 78 1 0 32 79 1 0 32 80 1 0 32 81 1 0 33 82 1 0 33 83 1 0 34 84 1 0 34 85 1 0 35 86 1 6 36 87 1 0 38 88 1 0 38 89 1 0 38 90 1 0 39 91 1 0 39 92 1 0 39 93 1 0 40 94 1 1 41 95 1 0 41 96 1 0 42 97 1 0 42 98 1 0 43 99 1 1 44100 1 0 44101 1 0 44102 1 0 45103 1 0 45104 1 0 45105 1 0 M END PDB for NP0005673 (Fomitoside J)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -0.654 4.652 -0.210 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.816 4.272 -0.707 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.946 3.397 -1.896 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.771 2.178 -1.712 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.376 1.176 -0.748 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.510 0.118 -0.791 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.425 0.328 -1.595 0.00 0.00 O+0 HETATM 8 O UNK 0 -3.505 -0.981 0.007 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.536 -1.970 -0.011 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.200 -2.113 1.344 0.00 0.00 C+0 HETATM 11 O UNK 0 -5.720 -0.918 1.803 0.00 0.00 O+0 HETATM 12 C UNK 0 -6.277 -3.167 1.178 0.00 0.00 C+0 HETATM 13 O UNK 0 -6.991 -3.287 2.369 0.00 0.00 O+0 HETATM 14 C UNK 0 -5.623 -4.465 0.784 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.394 -5.188 -0.305 0.00 0.00 C+0 HETATM 16 O UNK 0 -7.731 -5.264 0.115 0.00 0.00 O+0 HETATM 17 O UNK 0 -4.289 -4.316 0.507 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.962 -3.319 -0.378 0.00 0.00 C+0 HETATM 19 O UNK 0 -4.278 -3.653 -1.711 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.186 0.367 -0.774 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.028 -0.515 -2.027 0.00 0.00 C+0 HETATM 22 C UNK 0 0.354 -1.159 -1.840 0.00 0.00 C+0 HETATM 23 C UNK 0 0.758 -0.749 -0.439 0.00 0.00 C+0 HETATM 24 C UNK 0 0.092 -1.665 0.506 0.00 0.00 C+0 HETATM 25 C UNK 0 2.232 -0.692 -0.251 0.00 0.00 C+0 HETATM 26 C UNK 0 2.784 0.306 0.372 0.00 0.00 C+0 HETATM 27 C UNK 0 2.004 1.430 0.986 0.00 0.00 C+0 HETATM 28 C UNK 0 0.515 1.259 0.862 0.00 0.00 C+0 HETATM 29 C UNK 0 0.181 0.696 -0.463 0.00 0.00 C+0 HETATM 30 C UNK 0 1.011 1.347 -1.556 0.00 0.00 C+0 HETATM 31 C UNK 0 4.252 0.409 0.513 0.00 0.00 C+0 HETATM 32 C UNK 0 4.788 1.296 -0.578 0.00 0.00 C+0 HETATM 33 C UNK 0 4.648 1.052 1.828 0.00 0.00 C+0 HETATM 34 C UNK 0 6.123 1.223 1.874 0.00 0.00 C+0 HETATM 35 C UNK 0 6.927 0.256 1.075 0.00 0.00 C+0 HETATM 36 O UNK 0 8.106 -0.006 1.818 0.00 0.00 O+0 HETATM 37 C UNK 0 6.251 -1.086 0.908 0.00 0.00 C+0 HETATM 38 C UNK 0 6.431 -1.825 2.228 0.00 0.00 C+0 HETATM 39 C UNK 0 7.002 -1.873 -0.141 0.00 0.00 C+0 HETATM 40 C UNK 0 4.811 -0.970 0.520 0.00 0.00 C+0 HETATM 41 C UNK 0 4.498 -1.624 -0.807 0.00 0.00 C+0 HETATM 42 C UNK 0 3.002 -1.819 -0.801 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.063 4.746 -0.039 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.845 5.539 -1.067 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.755 5.627 1.160 0.00 0.00 C+0 HETATM 46 H UNK 0 0.302 4.349 -0.641 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.615 5.304 0.678 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.941 3.204 -2.260 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.434 3.987 -2.740 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.096 1.752 -2.716 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.793 2.589 -1.365 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.508 1.585 0.297 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.317 -1.714 -0.755 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.436 -2.503 2.039 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.599 -0.783 1.328 0.00 0.00 H+0 HETATM 56 H UNK 0 -6.979 -2.893 0.361 0.00 0.00 H+0 HETATM 57 H UNK 0 -7.974 -3.305 2.196 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.683 -5.150 1.681 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.017 -6.229 -0.355 0.00 0.00 H+0 HETATM 60 H UNK 0 -6.310 -4.724 -1.290 0.00 0.00 H+0 HETATM 61 H UNK 0 -8.170 -6.104 -0.206 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.840 -3.253 -0.374 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.013 -2.841 -2.241 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.446 -0.481 0.004 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.103 0.059 -2.947 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.789 -1.314 -2.059 0.00 0.00 H+0 HETATM 67 H UNK 0 1.056 -0.880 -2.621 0.00 0.00 H+0 HETATM 68 H UNK 0 0.246 -2.274 -1.883 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.287 -1.274 1.444 0.00 0.00 H+0 HETATM 70 H UNK 0 0.885 -2.418 0.822 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.661 -2.346 0.003 0.00 0.00 H+0 HETATM 72 H UNK 0 2.334 2.364 0.500 0.00 0.00 H+0 HETATM 73 H UNK 0 2.267 1.517 2.082 0.00 0.00 H+0 HETATM 74 H UNK 0 0.207 0.630 1.722 0.00 0.00 H+0 HETATM 75 H UNK 0 0.039 2.234 1.020 0.00 0.00 H+0 HETATM 76 H UNK 0 1.926 0.771 -1.826 0.00 0.00 H+0 HETATM 77 H UNK 0 0.443 1.325 -2.539 0.00 0.00 H+0 HETATM 78 H UNK 0 1.379 2.351 -1.296 0.00 0.00 H+0 HETATM 79 H UNK 0 5.397 0.813 -1.333 0.00 0.00 H+0 HETATM 80 H UNK 0 5.415 2.147 -0.179 0.00 0.00 H+0 HETATM 81 H UNK 0 3.950 1.820 -1.104 0.00 0.00 H+0 HETATM 82 H UNK 0 4.326 0.412 2.671 0.00 0.00 H+0 HETATM 83 H UNK 0 4.199 2.083 1.874 0.00 0.00 H+0 HETATM 84 H UNK 0 6.418 1.191 2.967 0.00 0.00 H+0 HETATM 85 H UNK 0 6.459 2.258 1.565 0.00 0.00 H+0 HETATM 86 H UNK 0 7.303 0.673 0.111 0.00 0.00 H+0 HETATM 87 H UNK 0 8.873 -0.180 1.208 0.00 0.00 H+0 HETATM 88 H UNK 0 7.254 -2.549 2.196 0.00 0.00 H+0 HETATM 89 H UNK 0 6.579 -1.093 3.069 0.00 0.00 H+0 HETATM 90 H UNK 0 5.489 -2.363 2.463 0.00 0.00 H+0 HETATM 91 H UNK 0 6.790 -1.555 -1.165 0.00 0.00 H+0 HETATM 92 H UNK 0 6.814 -2.970 0.021 0.00 0.00 H+0 HETATM 93 H UNK 0 8.107 -1.751 0.057 0.00 0.00 H+0 HETATM 94 H UNK 0 4.222 -1.552 1.280 0.00 0.00 H+0 HETATM 95 H UNK 0 4.961 -2.647 -0.840 0.00 0.00 H+0 HETATM 96 H UNK 0 4.868 -1.104 -1.684 0.00 0.00 H+0 HETATM 97 H UNK 0 2.837 -2.738 -0.153 0.00 0.00 H+0 HETATM 98 H UNK 0 2.627 -2.145 -1.800 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.659 3.892 0.302 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.143 6.037 -1.753 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.383 6.341 -0.521 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.517 4.858 -1.610 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.213 6.546 0.889 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.729 5.956 1.577 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.208 5.033 1.920 0.00 0.00 H+0 CONECT 1 2 46 47 CONECT 2 1 3 43 CONECT 3 2 4 48 49 CONECT 4 3 5 50 51 CONECT 5 4 6 20 52 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 18 53 CONECT 10 9 11 12 54 CONECT 11 10 55 CONECT 12 10 13 14 56 CONECT 13 12 57 CONECT 14 12 15 17 58 CONECT 15 14 16 59 60 CONECT 16 15 61 CONECT 17 14 18 CONECT 18 17 19 9 62 CONECT 19 18 63 CONECT 20 5 21 29 64 CONECT 21 20 22 65 66 CONECT 22 21 23 67 68 CONECT 23 22 24 25 29 CONECT 24 23 69 70 71 CONECT 25 23 26 42 CONECT 26 25 27 31 CONECT 27 26 28 72 73 CONECT 28 27 29 74 75 CONECT 29 28 30 20 23 CONECT 30 29 76 77 78 CONECT 31 26 32 33 40 CONECT 32 31 79 80 81 CONECT 33 31 34 82 83 CONECT 34 33 35 84 85 CONECT 35 34 36 37 86 CONECT 36 35 87 CONECT 37 35 38 39 40 CONECT 38 37 88 89 90 CONECT 39 37 91 92 93 CONECT 40 37 41 31 94 CONECT 41 40 42 95 96 CONECT 42 41 25 97 98 CONECT 43 2 44 45 99 CONECT 44 43 100 101 102 CONECT 45 43 103 104 105 CONECT 46 1 CONECT 47 1 CONECT 48 3 CONECT 49 3 CONECT 50 4 CONECT 51 4 CONECT 52 5 CONECT 53 9 CONECT 54 10 CONECT 55 11 CONECT 56 12 CONECT 57 13 CONECT 58 14 CONECT 59 15 CONECT 60 15 CONECT 61 16 CONECT 62 18 CONECT 63 19 CONECT 64 20 CONECT 65 21 CONECT 66 21 CONECT 67 22 CONECT 68 22 CONECT 69 24 CONECT 70 24 CONECT 71 24 CONECT 72 27 CONECT 73 27 CONECT 74 28 CONECT 75 28 CONECT 76 30 CONECT 77 30 CONECT 78 30 CONECT 79 32 CONECT 80 32 CONECT 81 32 CONECT 82 33 CONECT 83 33 CONECT 84 34 CONECT 85 34 CONECT 86 35 CONECT 87 36 CONECT 88 38 CONECT 89 38 CONECT 90 38 CONECT 91 39 CONECT 92 39 CONECT 93 39 CONECT 94 40 CONECT 95 41 CONECT 96 41 CONECT 97 42 CONECT 98 42 CONECT 99 43 CONECT 100 44 CONECT 101 44 CONECT 102 44 CONECT 103 45 CONECT 104 45 CONECT 105 45 MASTER 0 0 0 0 0 0 0 0 105 0 218 0 END SMILES for NP0005673 (Fomitoside J)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C4=C(C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0005673 (Fomitoside J)InChI=1S/C37H60O8/c1-20(2)21(3)9-10-22(32(42)45-31-30(41)29(40)26(19-38)44-33(31)43)23-13-17-37(8)25-11-12-27-34(4,5)28(39)15-16-35(27,6)24(25)14-18-36(23,37)7/h20,22-23,26-31,33,38-41,43H,3,9-19H2,1-2,4-8H3/t22-,23-,26-,27+,28-,29-,30+,31-,33-,35-,36-,37+/m1/s1 3D Structure for NP0005673 (Fomitoside J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C37H60O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 632.8790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 632.42882 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2R)-2-[(2S,5R,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2R)-2-[(2S,5R,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3)C(=O)O[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H60O8/c1-20(2)21(3)9-10-22(32(42)45-31-30(41)29(40)26(19-38)44-33(31)43)23-13-17-37(8)25-11-12-27-34(4,5)28(39)15-16-35(27,6)24(25)14-18-36(23,37)7/h20,22-23,26-31,33,38-41,43H,3,9-19H2,1-2,4-8H3/t22-,23-,26-,27+,28-,29-,30+,31-,33-,35-,36-,37+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MLULOKGFNLICLC-LXWNUUNISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA007688 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78437159 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585242 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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