Showing NP-Card for Virescenoside N (NP0003340)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:37:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003340 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Virescenoside N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Virescenoside N is found in Acremonium, Acremonium striatisporum KMM 4401 and Sagenomella striatispora. It was first documented in 2000 (PMID: 10869218). Based on a literature review very few articles have been published on (2R,3S,4R,5S,6R)-2-{[(1S,2R,3R,4aR,4bS,7S,10R,10aR)-7-ethenyl-2,3,10-trihydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003340 (Virescenoside N)Mrv1652307012117083D 77 80 0 0 0 0 999 V2000 7.5907 0.9145 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6559 0.0029 -1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6596 -0.2898 -0.6214 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3798 -1.1827 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2813 1.0348 -0.0224 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0307 0.9280 0.8288 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9136 0.4914 -0.0428 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1958 -0.8515 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 -1.8968 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9925 -1.7962 -0.0281 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9356 -2.3384 1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -0.3346 -0.1134 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8029 0.0245 -0.1006 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4298 -0.8210 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 -0.1035 1.1810 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7617 0.1940 1.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8351 -0.3646 0.7372 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5499 0.4488 -0.1684 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4925 -0.3346 -0.8226 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9272 0.2869 -2.1289 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8574 0.4485 -2.9873 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6664 -0.5237 0.1187 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1804 -1.8088 0.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1495 -0.1914 1.5299 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0909 -0.4880 2.4933 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8353 -0.8948 1.7626 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4348 -0.6054 3.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 1.4533 -0.6590 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0363 1.8967 -1.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 2.4011 0.1880 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4108 3.5152 -0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 1.8674 0.9951 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5683 0.4949 0.7161 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9224 -0.1503 2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5499 -1.0391 -1.2244 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6834 1.4790 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2930 1.1063 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6228 -0.5266 -2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3021 -1.6322 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6997 -0.6190 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7338 -2.0648 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1081 1.3592 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0771 1.7677 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 1.9668 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 0.2241 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8172 1.2337 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -2.8394 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -2.3693 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5402 -3.2400 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 -0.0941 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 -1.8380 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3356 -0.3057 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -0.8916 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 0.4846 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 -1.2134 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 -1.2613 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0553 -1.3319 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6604 -0.4167 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4522 1.2423 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8639 1.4019 -3.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4173 0.2400 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6631 -1.9729 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9201 0.9070 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8913 0.0874 3.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 -1.9784 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4283 -0.5647 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 1.3485 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 2.7153 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 2.8618 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 3.3680 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 2.5427 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 2.0164 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 -0.4817 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6817 -0.9535 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 0.6427 2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4097 -0.6541 -2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 -2.1337 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 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 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 8 35 1 0 0 0 0 35 3 1 0 0 0 0 33 7 1 0 0 0 0 33 12 1 0 0 0 0 26 17 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 6 0 0 0 9 47 1 0 0 0 0 10 48 1 6 0 0 0 11 49 1 0 0 0 0 12 50 1 6 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 17 56 1 6 0 0 0 19 57 1 6 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 6 0 0 0 23 62 1 0 0 0 0 24 63 1 6 0 0 0 25 64 1 0 0 0 0 26 65 1 1 0 0 0 27 66 1 0 0 0 0 28 67 1 6 0 0 0 29 68 1 0 0 0 0 30 69 1 1 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 M END 3D MOL for NP0003340 (Virescenoside N)RDKit 3D 77 80 0 0 0 0 0 0 0 0999 V2000 7.5907 0.9145 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6559 0.0029 -1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6596 -0.2898 -0.6214 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3798 -1.1827 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2813 1.0348 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0307 0.9280 0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 0.4914 -0.0428 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1958 -0.8515 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 -1.8968 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9925 -1.7962 -0.0281 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9356 -2.3384 1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -0.3346 -0.1134 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8029 0.0245 -0.1006 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4298 -0.8210 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 -0.1035 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7617 0.1940 1.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8351 -0.3646 0.7372 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5499 0.4488 -0.1684 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4925 -0.3346 -0.8226 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9272 0.2869 -2.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8574 0.4485 -2.9873 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6664 -0.5237 0.1187 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1804 -1.8088 0.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1495 -0.1914 1.5299 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0909 -0.4880 2.4933 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8353 -0.8948 1.7626 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4348 -0.6054 3.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 1.4533 -0.6590 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0363 1.8967 -1.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 2.4011 0.1880 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4108 3.5152 -0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 1.8674 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 0.4949 0.7161 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9224 -0.1503 2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5499 -1.0391 -1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6834 1.4790 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2930 1.1063 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6228 -0.5266 -2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3021 -1.6322 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6997 -0.6190 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7338 -2.0648 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1081 1.3592 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0771 1.7677 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 1.9668 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 0.2241 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8172 1.2337 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -2.8394 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -2.3693 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5402 -3.2400 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 -0.0941 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 -1.8380 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3356 -0.3057 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -0.8916 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 0.4846 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 -1.2134 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 -1.2613 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0553 -1.3319 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6604 -0.4167 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4522 1.2423 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8639 1.4019 -3.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4173 0.2400 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6631 -1.9729 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9201 0.9070 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8913 0.0874 3.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 -1.9784 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4283 -0.5647 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 1.3485 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 2.7153 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 2.8618 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 3.3680 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 2.5427 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 2.0164 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 -0.4817 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6817 -0.9535 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 0.6427 2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4097 -0.6541 -2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 -2.1337 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 3 2 1 6 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 6 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 13 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 1 8 35 1 0 35 3 1 0 33 7 1 0 33 12 1 0 26 17 1 0 1 36 1 0 1 37 1 0 2 38 1 0 4 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 6 44 1 0 6 45 1 0 7 46 1 6 9 47 1 0 10 48 1 6 11 49 1 0 12 50 1 6 14 51 1 0 14 52 1 0 14 53 1 0 15 54 1 0 15 55 1 0 17 56 1 6 19 57 1 6 20 58 1 0 20 59 1 0 21 60 1 0 22 61 1 6 23 62 1 0 24 63 1 6 25 64 1 0 26 65 1 1 27 66 1 0 28 67 1 6 29 68 1 0 30 69 1 1 31 70 1 0 32 71 1 0 32 72 1 0 34 73 1 0 34 74 1 0 34 75 1 0 35 76 1 0 35 77 1 0 M END 3D SDF for NP0003340 (Virescenoside N)Mrv1652307012117083D 77 80 0 0 0 0 999 V2000 7.5907 0.9145 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6559 0.0029 -1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6596 -0.2898 -0.6214 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3798 -1.1827 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2813 1.0348 -0.0224 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0307 0.9280 0.8288 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9136 0.4914 -0.0428 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1958 -0.8515 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 -1.8968 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9925 -1.7962 -0.0281 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9356 -2.3384 1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -0.3346 -0.1134 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8029 0.0245 -0.1006 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4298 -0.8210 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 -0.1035 1.1810 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7617 0.1940 1.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8351 -0.3646 0.7372 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5499 0.4488 -0.1684 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4925 -0.3346 -0.8226 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9272 0.2869 -2.1289 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8574 0.4485 -2.9873 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6664 -0.5237 0.1187 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1804 -1.8088 0.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1495 -0.1914 1.5299 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0909 -0.4880 2.4933 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8353 -0.8948 1.7626 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4348 -0.6054 3.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 1.4533 -0.6590 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0363 1.8967 -1.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 2.4011 0.1880 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4108 3.5152 -0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 1.8674 0.9951 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5683 0.4949 0.7161 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9224 -0.1503 2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5499 -1.0391 -1.2244 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6834 1.4790 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2930 1.1063 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6228 -0.5266 -2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3021 -1.6322 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6997 -0.6190 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7338 -2.0648 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1081 1.3592 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0771 1.7677 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 1.9668 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 0.2241 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8172 1.2337 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -2.8394 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -2.3693 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5402 -3.2400 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 -0.0941 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 -1.8380 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3356 -0.3057 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -0.8916 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 0.4846 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 -1.2134 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 -1.2613 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0553 -1.3319 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6604 -0.4167 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4522 1.2423 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8639 1.4019 -3.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4173 0.2400 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6631 -1.9729 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9201 0.9070 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8913 0.0874 3.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 -1.9784 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4283 -0.5647 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 1.3485 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 2.7153 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 2.8618 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 3.3680 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 2.5427 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 2.0164 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 -0.4817 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6817 -0.9535 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 0.6427 2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4097 -0.6541 -2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 -2.1337 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 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 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 8 35 1 0 0 0 0 35 3 1 0 0 0 0 33 7 1 0 0 0 0 33 12 1 0 0 0 0 26 17 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 6 0 0 0 9 47 1 0 0 0 0 10 48 1 6 0 0 0 11 49 1 0 0 0 0 12 50 1 6 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 17 56 1 6 0 0 0 19 57 1 6 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 6 0 0 0 23 62 1 0 0 0 0 24 63 1 6 0 0 0 25 64 1 0 0 0 0 26 65 1 1 0 0 0 27 66 1 0 0 0 0 28 67 1 6 0 0 0 29 68 1 0 0 0 0 30 69 1 1 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 M END > <DATABASE_ID> NP0003340 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@]3(C([H])([H])[H])[C@]4([H])C(=C([H])[C@@]([H])(O[H])[C@@]23[H])C([H])([H])[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C26H42O9/c1-5-24(2)7-6-14-13(9-24)8-15(28)21-25(14,3)10-16(29)22(33)26(21,4)12-34-23-20(32)19(31)18(30)17(11-27)35-23/h5,8,14-23,27-33H,1,6-7,9-12H2,2-4H3/t14-,15+,16+,17+,18+,19+,20-,21+,22-,23+,24-,25+,26+/m0/s1 > <INCHI_KEY> XNVVKKWEKXTPKT-JLKPUALASA-N > <FORMULA> C26H42O9 > <MOLECULAR_WEIGHT> 498.613 > <EXACT_MASS> 498.282882932 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 77 > <JCHEM_AVERAGE_POLARIZABILITY> 52.93706556836942 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3S,4R,5S,6R)-2-{[(1S,2R,3R,4aR,4bS,7S,10R,10aR)-7-ethenyl-2,3,10-trihydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <ALOGPS_LOGP> -0.52 > <JCHEM_LOGP> -0.6346868333333338 > <ALOGPS_LOGS> -2.39 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.050177517262433 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.190116228208005 > <JCHEM_PKA_STRONGEST_BASIC> -2.9810834131006336 > <JCHEM_POLAR_SURFACE_AREA> 160.07 > <JCHEM_REFRACTIVITY> 127.12109999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.02e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3S,4R,5S,6R)-2-{[(1S,2R,3R,4aR,4bS,7S,10R,10aR)-7-ethenyl-2,3,10-trihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003340 (Virescenoside N)RDKit 3D 77 80 0 0 0 0 0 0 0 0999 V2000 7.5907 0.9145 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6559 0.0029 -1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6596 -0.2898 -0.6214 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3798 -1.1827 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2813 1.0348 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0307 0.9280 0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 0.4914 -0.0428 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1958 -0.8515 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 -1.8968 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9925 -1.7962 -0.0281 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9356 -2.3384 1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -0.3346 -0.1134 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8029 0.0245 -0.1006 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4298 -0.8210 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 -0.1035 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7617 0.1940 1.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8351 -0.3646 0.7372 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5499 0.4488 -0.1684 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4925 -0.3346 -0.8226 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9272 0.2869 -2.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8574 0.4485 -2.9873 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6664 -0.5237 0.1187 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1804 -1.8088 0.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1495 -0.1914 1.5299 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0909 -0.4880 2.4933 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8353 -0.8948 1.7626 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4348 -0.6054 3.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 1.4533 -0.6590 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0363 1.8967 -1.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 2.4011 0.1880 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4108 3.5152 -0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 1.8674 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 0.4949 0.7161 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9224 -0.1503 2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5499 -1.0391 -1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6834 1.4790 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2930 1.1063 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6228 -0.5266 -2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3021 -1.6322 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6997 -0.6190 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7338 -2.0648 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1081 1.3592 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0771 1.7677 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 1.9668 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 0.2241 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8172 1.2337 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -2.8394 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -2.3693 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5402 -3.2400 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 -0.0941 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 -1.8380 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3356 -0.3057 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -0.8916 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 0.4846 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 -1.2134 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 -1.2613 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0553 -1.3319 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6604 -0.4167 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4522 1.2423 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8639 1.4019 -3.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4173 0.2400 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6631 -1.9729 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9201 0.9070 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8913 0.0874 3.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 -1.9784 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4283 -0.5647 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 1.3485 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 2.7153 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 2.8618 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 3.3680 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 2.5427 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 2.0164 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 -0.4817 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6817 -0.9535 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 0.6427 2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4097 -0.6541 -2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 -2.1337 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 3 2 1 6 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 6 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 13 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 1 8 35 1 0 35 3 1 0 33 7 1 0 33 12 1 0 26 17 1 0 1 36 1 0 1 37 1 0 2 38 1 0 4 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 6 44 1 0 6 45 1 0 7 46 1 6 9 47 1 0 10 48 1 6 11 49 1 0 12 50 1 6 14 51 1 0 14 52 1 0 14 53 1 0 15 54 1 0 15 55 1 0 17 56 1 6 19 57 1 6 20 58 1 0 20 59 1 0 21 60 1 0 22 61 1 6 23 62 1 0 24 63 1 6 25 64 1 0 26 65 1 1 27 66 1 0 28 67 1 6 29 68 1 0 30 69 1 1 31 70 1 0 32 71 1 0 32 72 1 0 34 73 1 0 34 74 1 0 34 75 1 0 35 76 1 0 35 77 1 0 M END PDB for NP0003340 (Virescenoside N)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 7.591 0.915 -1.543 0.00 0.00 C+0 HETATM 2 C UNK 0 6.656 0.003 -1.718 0.00 0.00 C+0 HETATM 3 C UNK 0 5.660 -0.290 -0.621 0.00 0.00 C+0 HETATM 4 C UNK 0 6.380 -1.183 0.371 0.00 0.00 C+0 HETATM 5 C UNK 0 5.281 1.035 -0.022 0.00 0.00 C+0 HETATM 6 C UNK 0 4.031 0.928 0.829 0.00 0.00 C+0 HETATM 7 C UNK 0 2.914 0.491 -0.043 0.00 0.00 C+0 HETATM 8 C UNK 0 3.196 -0.852 -0.581 0.00 0.00 C+0 HETATM 9 C UNK 0 2.364 -1.897 -0.591 0.00 0.00 C+0 HETATM 10 C UNK 0 0.993 -1.796 -0.028 0.00 0.00 C+0 HETATM 11 O UNK 0 0.936 -2.338 1.223 0.00 0.00 O+0 HETATM 12 C UNK 0 0.661 -0.335 -0.113 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.803 0.025 -0.101 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.430 -0.821 -1.175 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.485 -0.104 1.181 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.762 0.194 1.261 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.835 -0.365 0.737 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.550 0.449 -0.168 0.00 0.00 O+0 HETATM 19 C UNK 0 -5.492 -0.335 -0.823 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.927 0.287 -2.129 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.857 0.449 -2.987 0.00 0.00 O+0 HETATM 22 C UNK 0 -6.666 -0.524 0.119 0.00 0.00 C+0 HETATM 23 O UNK 0 -7.180 -1.809 0.089 0.00 0.00 O+0 HETATM 24 C UNK 0 -6.149 -0.191 1.530 0.00 0.00 C+0 HETATM 25 O UNK 0 -7.091 -0.488 2.493 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.835 -0.895 1.763 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.435 -0.605 3.061 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.800 1.453 -0.659 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.036 1.897 -1.055 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.026 2.401 0.188 0.00 0.00 C+0 HETATM 31 O UNK 0 0.411 3.515 -0.562 0.00 0.00 O+0 HETATM 32 C UNK 0 1.080 1.867 0.995 0.00 0.00 C+0 HETATM 33 C UNK 0 1.568 0.495 0.716 0.00 0.00 C+0 HETATM 34 C UNK 0 1.922 -0.150 2.051 0.00 0.00 C+0 HETATM 35 C UNK 0 4.550 -1.039 -1.224 0.00 0.00 C+0 HETATM 36 H UNK 0 7.683 1.479 -0.631 0.00 0.00 H+0 HETATM 37 H UNK 0 8.293 1.106 -2.340 0.00 0.00 H+0 HETATM 38 H UNK 0 6.623 -0.527 -2.662 0.00 0.00 H+0 HETATM 39 H UNK 0 7.302 -1.632 -0.065 0.00 0.00 H+0 HETATM 40 H UNK 0 6.700 -0.619 1.266 0.00 0.00 H+0 HETATM 41 H UNK 0 5.734 -2.065 0.640 0.00 0.00 H+0 HETATM 42 H UNK 0 6.108 1.359 0.639 0.00 0.00 H+0 HETATM 43 H UNK 0 5.077 1.768 -0.828 0.00 0.00 H+0 HETATM 44 H UNK 0 3.881 1.967 1.245 0.00 0.00 H+0 HETATM 45 H UNK 0 4.294 0.224 1.644 0.00 0.00 H+0 HETATM 46 H UNK 0 2.817 1.234 -0.868 0.00 0.00 H+0 HETATM 47 H UNK 0 2.704 -2.839 -1.020 0.00 0.00 H+0 HETATM 48 H UNK 0 0.346 -2.369 -0.724 0.00 0.00 H+0 HETATM 49 H UNK 0 0.540 -3.240 1.224 0.00 0.00 H+0 HETATM 50 H UNK 0 0.930 -0.094 -1.200 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.593 -1.838 -0.784 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.336 -0.306 -1.549 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.677 -0.892 -2.023 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.958 0.485 2.009 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.398 -1.213 1.476 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.577 -1.261 0.144 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.055 -1.332 -1.017 0.00 0.00 H+0 HETATM 58 H UNK 0 -6.660 -0.417 -2.594 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.452 1.242 -1.906 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.864 1.402 -3.282 0.00 0.00 H+0 HETATM 61 H UNK 0 -7.417 0.240 -0.133 0.00 0.00 H+0 HETATM 62 H UNK 0 -7.663 -1.973 -0.757 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.920 0.907 1.494 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.891 0.087 3.286 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.024 -1.978 1.645 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.428 -0.565 3.131 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.204 1.349 -1.619 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.314 2.715 -0.592 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.784 2.862 0.895 0.00 0.00 H+0 HETATM 70 H UNK 0 0.146 3.368 -1.516 0.00 0.00 H+0 HETATM 71 H UNK 0 1.979 2.543 0.844 0.00 0.00 H+0 HETATM 72 H UNK 0 0.887 2.016 2.105 0.00 0.00 H+0 HETATM 73 H UNK 0 1.057 -0.482 2.637 0.00 0.00 H+0 HETATM 74 H UNK 0 2.682 -0.954 1.916 0.00 0.00 H+0 HETATM 75 H UNK 0 2.426 0.643 2.643 0.00 0.00 H+0 HETATM 76 H UNK 0 4.410 -0.654 -2.277 0.00 0.00 H+0 HETATM 77 H UNK 0 4.765 -2.134 -1.254 0.00 0.00 H+0 CONECT 1 2 36 37 CONECT 2 1 3 38 CONECT 3 2 4 5 35 CONECT 4 3 39 40 41 CONECT 5 3 6 42 43 CONECT 6 5 7 44 45 CONECT 7 6 8 33 46 CONECT 8 7 9 35 CONECT 9 8 10 47 CONECT 10 9 11 12 48 CONECT 11 10 49 CONECT 12 10 13 33 50 CONECT 13 12 14 15 28 CONECT 14 13 51 52 53 CONECT 15 13 16 54 55 CONECT 16 15 17 CONECT 17 16 18 26 56 CONECT 18 17 19 CONECT 19 18 20 22 57 CONECT 20 19 21 58 59 CONECT 21 20 60 CONECT 22 19 23 24 61 CONECT 23 22 62 CONECT 24 22 25 26 63 CONECT 25 24 64 CONECT 26 24 27 17 65 CONECT 27 26 66 CONECT 28 13 29 30 67 CONECT 29 28 68 CONECT 30 28 31 32 69 CONECT 31 30 70 CONECT 32 30 33 71 72 CONECT 33 32 34 7 12 CONECT 34 33 73 74 75 CONECT 35 8 3 76 77 CONECT 36 1 CONECT 37 1 CONECT 38 2 CONECT 39 4 CONECT 40 4 CONECT 41 4 CONECT 42 5 CONECT 43 5 CONECT 44 6 CONECT 45 6 CONECT 46 7 CONECT 47 9 CONECT 48 10 CONECT 49 11 CONECT 50 12 CONECT 51 14 CONECT 52 14 CONECT 53 14 CONECT 54 15 CONECT 55 15 CONECT 56 17 CONECT 57 19 CONECT 58 20 CONECT 59 20 CONECT 60 21 CONECT 61 22 CONECT 62 23 CONECT 63 24 CONECT 64 25 CONECT 65 26 CONECT 66 27 CONECT 67 28 CONECT 68 29 CONECT 69 30 CONECT 70 31 CONECT 71 32 CONECT 72 32 CONECT 73 34 CONECT 74 34 CONECT 75 34 CONECT 76 35 CONECT 77 35 MASTER 0 0 0 0 0 0 0 0 77 0 160 0 END SMILES for NP0003340 (Virescenoside N)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@]3(C([H])([H])[H])[C@]4([H])C(=C([H])[C@@]([H])(O[H])[C@@]23[H])C([H])([H])[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0003340 (Virescenoside N)InChI=1S/C26H42O9/c1-5-24(2)7-6-14-13(9-24)8-15(28)21-25(14,3)10-16(29)22(33)26(21,4)12-34-23-20(32)19(31)18(30)17(11-27)35-23/h5,8,14-23,27-33H,1,6-7,9-12H2,2-4H3/t14-,15+,16+,17+,18+,19+,20-,21+,22-,23+,24-,25+,26+/m0/s1 3D Structure for NP0003340 (Virescenoside N) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H42O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 498.6130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 498.28288 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3S,4R,5S,6R)-2-{[(1S,2R,3R,4aR,4bS,7S,10R,10aR)-7-ethenyl-2,3,10-trihydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3S,4R,5S,6R)-2-{[(1S,2R,3R,4aR,4bS,7S,10R,10aR)-7-ethenyl-2,3,10-trihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@]1(CC[C@H]2C(C1)=C[C@@H](O)[C@H]1[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)C[C@]21C)C=C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H42O9/c1-5-24(2)7-6-14-13(9-24)8-15(28)21-25(14,3)10-16(29)22(33)26(21,4)12-34-23-20(32)19(31)18(30)17(11-27)35-23/h5,8,14-23,27-33H,1,6-7,9-12H2,2-4H3/t14-,15+,16+,17+,18+,19+,20-,21+,22-,23+,24-,25+,26+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XNVVKKWEKXTPKT-JLKPUALASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA015459 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 16738580 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 20056387 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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