Showing NP-Card for gukulenin A (NP0035284)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 18:46:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:06:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0035284 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | gukulenin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Gukulenin A belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. gukulenin A is found in Phorbas gukulensis. It was first documented in 2002 (PMID: 33651529). Based on a literature review a small amount of articles have been published on Gukulenin A (PMID: 33079503) (PMID: 30795557) (PMID: 29920109) (PMID: 24025124). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0035284 (gukulenin A)Mrv1652306202120463D 106111 0 0 0 0 999 V2000 2.1381 2.4021 -6.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 2.3982 -4.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 2.5656 -3.7052 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 2.1510 -4.6819 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 2.2661 -3.3860 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4279 3.7462 -3.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 4.6815 -3.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 1.5697 -3.3850 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6267 2.2524 -4.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3827 1.6628 -1.9969 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2582 0.4211 -1.8230 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0148 -0.4849 -3.0391 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1796 -1.9995 -2.7631 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0601 -2.8238 -4.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5359 -2.3061 -2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 0.0162 -3.6768 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3547 -0.7459 -3.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 -0.8756 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -1.3428 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7452 -1.1860 0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6306 -1.3582 0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 0.2151 0.8468 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6713 0.2633 1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 1.3508 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 1.8050 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 2.9878 0.4627 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4191 1.1610 2.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 1.9260 2.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4762 -0.3171 2.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 -0.7219 2.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3663 -1.1007 2.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1084 -0.7928 2.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 -1.7901 2.3340 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4173 -2.2273 1.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1588 -3.0641 3.1698 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8080 -2.8181 4.5323 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -3.6024 3.0265 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7376 -4.2871 1.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 -4.6060 4.1302 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4218 -3.7672 5.3179 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0581 -2.5021 4.7173 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9307 -1.2349 5.6081 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6260 -1.4571 6.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5129 -0.7275 5.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 -2.4707 3.2047 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0875 -1.9029 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 -2.2489 -2.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 -2.8391 -2.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 -2.1760 -4.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -2.9681 -4.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 -1.2384 -4.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 -1.0002 -5.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 1.3857 -6.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 2.7886 -6.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 3.0585 -6.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 1.8051 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6438 3.9390 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 2.1395 -5.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7383 3.3239 -4.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6379 1.8342 -4.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6353 1.6856 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 2.5761 -1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 -0.0775 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3157 0.7042 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8081 -0.2347 -3.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4067 -2.3392 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 -3.8893 -3.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 -2.7207 -4.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 -2.5183 -4.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3643 -1.9583 -2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 -3.3840 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 -1.8297 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8368 -0.1250 -4.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 -0.4385 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 -2.2279 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 0.9511 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 0.5385 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 2.0055 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7626 3.2314 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1065 -1.7950 2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5672 -0.3095 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2573 -0.3245 3.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 -1.2432 2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -3.8458 2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8433 -2.6948 4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6324 -3.5794 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 -4.7519 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9913 -5.0785 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8124 -5.2322 3.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1499 -5.2805 4.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5767 -3.5396 5.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 -4.3210 5.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1395 -2.7106 4.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -0.4180 5.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 -2.2177 7.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6646 -1.7743 6.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6421 -0.5295 7.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5442 0.2081 6.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9218 -1.4366 6.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9839 -0.5094 4.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4821 -2.8887 2.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 -2.1300 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 -3.2005 -3.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -1.8056 -6.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 -0.0426 -5.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -0.9742 -6.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 33 34 1 0 0 0 0 42 43 1 0 0 0 0 32 23 2 0 0 0 0 42 44 1 0 0 0 0 23 22 1 0 0 0 0 20 19 1 0 0 0 0 23 24 1 0 0 0 0 19 46 1 0 0 0 0 22 20 1 0 0 0 0 46 47 2 0 0 0 0 20 34 1 0 0 0 0 19 18 2 0 0 0 0 24 25 2 0 0 0 0 47 49 1 0 0 0 0 45 37 1 0 0 0 0 18 17 1 0 0 0 0 33 35 1 0 0 0 0 49 51 1 0 0 0 0 17 51 2 0 0 0 0 25 27 1 0 0 0 0 47 48 1 0 0 0 0 29 27 1 0 0 0 0 49 50 2 0 0 0 0 29 31 2 0 0 0 0 51 52 1 0 0 0 0 33 32 1 0 0 0 0 17 16 1 0 0 0 0 16 8 1 0 0 0 0 27 28 2 0 0 0 0 25 26 1 0 0 0 0 37 35 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 29 30 1 0 0 0 0 8 5 1 0 0 0 0 45 31 1 0 0 0 0 5 6 1 0 0 0 0 33 83 1 1 0 0 0 5 4 1 0 0 0 0 37 39 1 0 0 0 0 12 13 1 0 0 0 0 35 36 1 0 0 0 0 4 2 1 0 0 0 0 39 40 1 0 0 0 0 2 1 1 0 0 0 0 41 42 1 0 0 0 0 2 3 2 0 0 0 0 40 41 1 0 0 0 0 13 14 1 0 0 0 0 20 21 1 6 0 0 0 13 15 1 0 0 0 0 41 45 1 0 0 0 0 8 9 1 6 0 0 0 45101 1 6 0 0 0 16 73 1 6 0 0 0 31 32 1 0 0 0 0 6 7 2 0 0 0 0 37 38 1 6 0 0 0 6 57 1 0 0 0 0 35 84 1 6 0 0 0 22 76 1 0 0 0 0 22 77 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 41 93 1 6 0 0 0 24 78 1 0 0 0 0 26 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 36 85 1 0 0 0 0 42 94 1 6 0 0 0 21 75 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 43 95 1 0 0 0 0 43 96 1 0 0 0 0 43 97 1 0 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 46102 1 0 0 0 0 18 74 1 0 0 0 0 48103 1 0 0 0 0 52104 1 0 0 0 0 52105 1 0 0 0 0 52106 1 0 0 0 0 10 61 1 0 0 0 0 10 62 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 12 65 1 6 0 0 0 5 56 1 1 0 0 0 13 66 1 1 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 14 67 1 0 0 0 0 14 68 1 0 0 0 0 14 69 1 0 0 0 0 15 70 1 0 0 0 0 15 71 1 0 0 0 0 15 72 1 0 0 0 0 9 58 1 0 0 0 0 9 59 1 0 0 0 0 9 60 1 0 0 0 0 M END 3D MOL for NP0035284 (gukulenin A)RDKit 3D 106111 0 0 0 0 0 0 0 0999 V2000 2.1381 2.4021 -6.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 2.3982 -4.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 2.5656 -3.7052 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 2.1510 -4.6819 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 2.2661 -3.3860 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4279 3.7462 -3.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 4.6815 -3.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 1.5697 -3.3850 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6267 2.2524 -4.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3827 1.6628 -1.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 0.4211 -1.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0148 -0.4849 -3.0391 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1796 -1.9995 -2.7631 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0601 -2.8238 -4.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5359 -2.3061 -2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 0.0162 -3.6768 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3547 -0.7459 -3.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 -0.8756 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -1.3428 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7452 -1.1860 0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6306 -1.3582 0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 0.2151 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 0.2633 1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 1.3508 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 1.8050 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 2.9878 0.4627 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4191 1.1610 2.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 1.9260 2.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4762 -0.3171 2.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 -0.7219 2.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3663 -1.1007 2.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1084 -0.7928 2.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 -1.7901 2.3340 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4173 -2.2273 1.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1588 -3.0641 3.1698 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8080 -2.8181 4.5323 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -3.6024 3.0265 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7376 -4.2871 1.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 -4.6060 4.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 -3.7672 5.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0581 -2.5021 4.7173 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9307 -1.2349 5.6081 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6260 -1.4571 6.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5129 -0.7275 5.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 -2.4707 3.2047 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0875 -1.9029 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 -2.2489 -2.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 -2.8391 -2.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 -2.1760 -4.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -2.9681 -4.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 -1.2384 -4.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 -1.0002 -5.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 1.3857 -6.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 2.7886 -6.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 3.0585 -6.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 1.8051 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6438 3.9390 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 2.1395 -5.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7383 3.3239 -4.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6379 1.8342 -4.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6353 1.6856 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 2.5761 -1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 -0.0775 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3157 0.7042 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8081 -0.2347 -3.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4067 -2.3392 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 -3.8893 -3.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 -2.7207 -4.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 -2.5183 -4.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3643 -1.9583 -2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 -3.3840 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 -1.8297 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8368 -0.1250 -4.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 -0.4385 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 -2.2279 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 0.9511 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 0.5385 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 2.0055 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7626 3.2314 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1065 -1.7950 2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5672 -0.3095 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2573 -0.3245 3.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 -1.2432 2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -3.8458 2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8433 -2.6948 4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6324 -3.5794 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 -4.7519 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9913 -5.0785 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8124 -5.2322 3.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1499 -5.2805 4.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5767 -3.5396 5.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 -4.3210 5.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1395 -2.7106 4.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -0.4180 5.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 -2.2177 7.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6646 -1.7743 6.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6421 -0.5295 7.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5442 0.2081 6.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9218 -1.4366 6.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9839 -0.5094 4.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4821 -2.8887 2.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 -2.1300 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 -3.2005 -3.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -1.8056 -6.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 -0.0426 -5.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -0.9742 -6.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 33 34 1 0 42 43 1 0 32 23 2 0 42 44 1 0 23 22 1 0 20 19 1 0 23 24 1 0 19 46 1 0 22 20 1 0 46 47 2 0 20 34 1 0 19 18 2 0 24 25 2 0 47 49 1 0 45 37 1 0 18 17 1 0 33 35 1 0 49 51 1 0 17 51 2 0 25 27 1 0 47 48 1 0 29 27 1 0 49 50 2 0 29 31 2 0 51 52 1 0 33 32 1 0 17 16 1 0 16 8 1 0 27 28 2 0 25 26 1 0 37 35 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 16 1 0 29 30 1 0 8 5 1 0 45 31 1 0 5 6 1 0 33 83 1 1 5 4 1 0 37 39 1 0 12 13 1 0 35 36 1 0 4 2 1 0 39 40 1 0 2 1 1 0 41 42 1 0 2 3 2 0 40 41 1 0 13 14 1 0 20 21 1 6 13 15 1 0 41 45 1 0 8 9 1 6 45101 1 6 16 73 1 6 31 32 1 0 6 7 2 0 37 38 1 6 6 57 1 0 35 84 1 6 22 76 1 0 22 77 1 0 39 89 1 0 39 90 1 0 40 91 1 0 40 92 1 0 41 93 1 6 24 78 1 0 26 79 1 0 30 80 1 0 30 81 1 0 30 82 1 0 36 85 1 0 42 94 1 6 21 75 1 0 38 86 1 0 38 87 1 0 38 88 1 0 43 95 1 0 43 96 1 0 43 97 1 0 44 98 1 0 44 99 1 0 44100 1 0 46102 1 0 18 74 1 0 48103 1 0 52104 1 0 52105 1 0 52106 1 0 10 61 1 0 10 62 1 0 11 63 1 0 11 64 1 0 12 65 1 6 5 56 1 1 13 66 1 1 1 53 1 0 1 54 1 0 1 55 1 0 14 67 1 0 14 68 1 0 14 69 1 0 15 70 1 0 15 71 1 0 15 72 1 0 9 58 1 0 9 59 1 0 9 60 1 0 M END 3D SDF for NP0035284 (gukulenin A)Mrv1652306202120463D 106111 0 0 0 0 999 V2000 2.1381 2.4021 -6.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 2.3982 -4.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 2.5656 -3.7052 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 2.1510 -4.6819 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 2.2661 -3.3860 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4279 3.7462 -3.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 4.6815 -3.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 1.5697 -3.3850 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6267 2.2524 -4.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3827 1.6628 -1.9969 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2582 0.4211 -1.8230 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0148 -0.4849 -3.0391 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1796 -1.9995 -2.7631 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0601 -2.8238 -4.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5359 -2.3061 -2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 0.0162 -3.6768 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3547 -0.7459 -3.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 -0.8756 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -1.3428 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7452 -1.1860 0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6306 -1.3582 0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 0.2151 0.8468 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6713 0.2633 1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 1.3508 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 1.8050 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 2.9878 0.4627 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4191 1.1610 2.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 1.9260 2.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4762 -0.3171 2.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 -0.7219 2.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3663 -1.1007 2.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1084 -0.7928 2.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 -1.7901 2.3340 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4173 -2.2273 1.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1588 -3.0641 3.1698 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8080 -2.8181 4.5323 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -3.6024 3.0265 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7376 -4.2871 1.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 -4.6060 4.1302 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4218 -3.7672 5.3179 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0581 -2.5021 4.7173 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9307 -1.2349 5.6081 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6260 -1.4571 6.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5129 -0.7275 5.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 -2.4707 3.2047 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0875 -1.9029 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 -2.2489 -2.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 -2.8391 -2.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 -2.1760 -4.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -2.9681 -4.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 -1.2384 -4.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 -1.0002 -5.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 1.3857 -6.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 2.7886 -6.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 3.0585 -6.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 1.8051 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6438 3.9390 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 2.1395 -5.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7383 3.3239 -4.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6379 1.8342 -4.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6353 1.6856 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 2.5761 -1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 -0.0775 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3157 0.7042 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8081 -0.2347 -3.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4067 -2.3392 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 -3.8893 -3.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 -2.7207 -4.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 -2.5183 -4.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3643 -1.9583 -2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 -3.3840 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 -1.8297 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8368 -0.1250 -4.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 -0.4385 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 -2.2279 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 0.9511 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 0.5385 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 2.0055 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7626 3.2314 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1065 -1.7950 2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5672 -0.3095 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2573 -0.3245 3.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 -1.2432 2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -3.8458 2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8433 -2.6948 4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6324 -3.5794 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 -4.7519 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9913 -5.0785 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8124 -5.2322 3.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1499 -5.2805 4.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5767 -3.5396 5.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 -4.3210 5.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1395 -2.7106 4.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -0.4180 5.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 -2.2177 7.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6646 -1.7743 6.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6421 -0.5295 7.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5442 0.2081 6.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9218 -1.4366 6.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9839 -0.5094 4.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4821 -2.8887 2.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 -2.1300 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 -3.2005 -3.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -1.8056 -6.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 -0.0426 -5.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -0.9742 -6.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 33 34 1 0 0 0 0 42 43 1 0 0 0 0 32 23 2 0 0 0 0 42 44 1 0 0 0 0 23 22 1 0 0 0 0 20 19 1 0 0 0 0 23 24 1 0 0 0 0 19 46 1 0 0 0 0 22 20 1 0 0 0 0 46 47 2 0 0 0 0 20 34 1 0 0 0 0 19 18 2 0 0 0 0 24 25 2 0 0 0 0 47 49 1 0 0 0 0 45 37 1 0 0 0 0 18 17 1 0 0 0 0 33 35 1 0 0 0 0 49 51 1 0 0 0 0 17 51 2 0 0 0 0 25 27 1 0 0 0 0 47 48 1 0 0 0 0 29 27 1 0 0 0 0 49 50 2 0 0 0 0 29 31 2 0 0 0 0 51 52 1 0 0 0 0 33 32 1 0 0 0 0 17 16 1 0 0 0 0 16 8 1 0 0 0 0 27 28 2 0 0 0 0 25 26 1 0 0 0 0 37 35 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 29 30 1 0 0 0 0 8 5 1 0 0 0 0 45 31 1 0 0 0 0 5 6 1 0 0 0 0 33 83 1 1 0 0 0 5 4 1 0 0 0 0 37 39 1 0 0 0 0 12 13 1 0 0 0 0 35 36 1 0 0 0 0 4 2 1 0 0 0 0 39 40 1 0 0 0 0 2 1 1 0 0 0 0 41 42 1 0 0 0 0 2 3 2 0 0 0 0 40 41 1 0 0 0 0 13 14 1 0 0 0 0 20 21 1 6 0 0 0 13 15 1 0 0 0 0 41 45 1 0 0 0 0 8 9 1 6 0 0 0 45101 1 6 0 0 0 16 73 1 6 0 0 0 31 32 1 0 0 0 0 6 7 2 0 0 0 0 37 38 1 6 0 0 0 6 57 1 0 0 0 0 35 84 1 6 0 0 0 22 76 1 0 0 0 0 22 77 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 41 93 1 6 0 0 0 24 78 1 0 0 0 0 26 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 36 85 1 0 0 0 0 42 94 1 6 0 0 0 21 75 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 43 95 1 0 0 0 0 43 96 1 0 0 0 0 43 97 1 0 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 46102 1 0 0 0 0 18 74 1 0 0 0 0 48103 1 0 0 0 0 52104 1 0 0 0 0 52105 1 0 0 0 0 52106 1 0 0 0 0 10 61 1 0 0 0 0 10 62 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 12 65 1 6 0 0 0 5 56 1 1 0 0 0 13 66 1 1 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 14 67 1 0 0 0 0 14 68 1 0 0 0 0 14 69 1 0 0 0 0 15 70 1 0 0 0 0 15 71 1 0 0 0 0 15 72 1 0 0 0 0 9 58 1 0 0 0 0 9 59 1 0 0 0 0 9 60 1 0 0 0 0 M END > <DATABASE_ID> NP0035284 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C2=C3C(=C(C1=O)C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])[C@]3([H])O[C@](O[H])(C1=C([H])C(=C(C(=O)C(O[H])=C1[H])C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C42H54O10/c1-19(2)26-10-12-40(8,31(18-43)51-23(7)44)34(26)28-15-25(16-30(46)36(47)21(28)5)42(50)17-24-14-29(45)37(48)22(6)32-33(24)38(52-42)39(49)41(9)13-11-27(20(3)4)35(32)41/h14-16,18-20,26-27,31,34-35,38-39,49-50H,10-13,17H2,1-9H3,(H,45,48)(H,46,47)/t26-,27-,31+,34-,35-,38-,39+,40+,41-,42+/m1/s1 > <INCHI_KEY> WLDVYQCSQQXPRE-WSUXPNIVSA-N > <FORMULA> C42H54O10 > <MOLECULAR_WEIGHT> 718.884 > <EXACT_MASS> 718.371697939 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 106 > <JCHEM_AVERAGE_POLARIZABILITY> 78.1031492989028 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R)-1-[(1R,2R,3R)-2-{4-hydroxy-2-methyl-3-oxo-6-[(1R,3S,11R,12R,15R,16R)-3,7,16-trihydroxy-9,15-dimethyl-8-oxo-12-(propan-2-yl)-2-oxatetracyclo[8.6.1.0^{5,17}.0^{11,15}]heptadeca-5(17),6,9-trien-3-yl]cyclohepta-1,4,6-trien-1-yl}-1-methyl-3-(propan-2-yl)cyclopentyl]-2-oxoethyl acetate > <ALOGPS_LOGP> 4.24 > <JCHEM_LOGP> 4.835171913333332 > <ALOGPS_LOGS> -5.50 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.832004566251427 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.143994193801852 > <JCHEM_PKA_STRONGEST_BASIC> -3.0645671140227178 > <JCHEM_POLAR_SURFACE_AREA> 167.66 > <JCHEM_REFRACTIVITY> 199.43720000000008 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.29e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R)-1-[(1R,2R,3R)-2-{4-hydroxy-2-methyl-3-oxo-6-[(1R,3S,11R,12R,15R,16R)-3,7,16-trihydroxy-12-isopropyl-9,15-dimethyl-8-oxo-2-oxatetracyclo[8.6.1.0^{5,17}.0^{11,15}]heptadeca-5(17),6,9-trien-3-yl]cyclohepta-1,4,6-trien-1-yl}-3-isopropyl-1-methylcyclopentyl]-2-oxoethyl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0035284 (gukulenin A)RDKit 3D 106111 0 0 0 0 0 0 0 0999 V2000 2.1381 2.4021 -6.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 2.3982 -4.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 2.5656 -3.7052 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 2.1510 -4.6819 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 2.2661 -3.3860 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4279 3.7462 -3.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 4.6815 -3.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 1.5697 -3.3850 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6267 2.2524 -4.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3827 1.6628 -1.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 0.4211 -1.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0148 -0.4849 -3.0391 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1796 -1.9995 -2.7631 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0601 -2.8238 -4.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5359 -2.3061 -2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 0.0162 -3.6768 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3547 -0.7459 -3.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 -0.8756 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -1.3428 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7452 -1.1860 0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6306 -1.3582 0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 0.2151 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 0.2633 1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 1.3508 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 1.8050 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 2.9878 0.4627 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4191 1.1610 2.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 1.9260 2.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4762 -0.3171 2.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 -0.7219 2.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3663 -1.1007 2.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1084 -0.7928 2.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 -1.7901 2.3340 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4173 -2.2273 1.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1588 -3.0641 3.1698 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8080 -2.8181 4.5323 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -3.6024 3.0265 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7376 -4.2871 1.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 -4.6060 4.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 -3.7672 5.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0581 -2.5021 4.7173 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9307 -1.2349 5.6081 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6260 -1.4571 6.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5129 -0.7275 5.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 -2.4707 3.2047 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0875 -1.9029 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 -2.2489 -2.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 -2.8391 -2.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 -2.1760 -4.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -2.9681 -4.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 -1.2384 -4.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 -1.0002 -5.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 1.3857 -6.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 2.7886 -6.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 3.0585 -6.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 1.8051 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6438 3.9390 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 2.1395 -5.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7383 3.3239 -4.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6379 1.8342 -4.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6353 1.6856 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 2.5761 -1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 -0.0775 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3157 0.7042 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8081 -0.2347 -3.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4067 -2.3392 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 -3.8893 -3.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 -2.7207 -4.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 -2.5183 -4.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3643 -1.9583 -2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 -3.3840 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 -1.8297 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8368 -0.1250 -4.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 -0.4385 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 -2.2279 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 0.9511 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 0.5385 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 2.0055 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7626 3.2314 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1065 -1.7950 2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5672 -0.3095 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2573 -0.3245 3.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 -1.2432 2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -3.8458 2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8433 -2.6948 4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6324 -3.5794 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 -4.7519 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9913 -5.0785 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8124 -5.2322 3.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1499 -5.2805 4.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5767 -3.5396 5.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 -4.3210 5.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1395 -2.7106 4.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -0.4180 5.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 -2.2177 7.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6646 -1.7743 6.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6421 -0.5295 7.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5442 0.2081 6.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9218 -1.4366 6.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9839 -0.5094 4.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4821 -2.8887 2.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 -2.1300 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 -3.2005 -3.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -1.8056 -6.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 -0.0426 -5.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -0.9742 -6.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 33 34 1 0 42 43 1 0 32 23 2 0 42 44 1 0 23 22 1 0 20 19 1 0 23 24 1 0 19 46 1 0 22 20 1 0 46 47 2 0 20 34 1 0 19 18 2 0 24 25 2 0 47 49 1 0 45 37 1 0 18 17 1 0 33 35 1 0 49 51 1 0 17 51 2 0 25 27 1 0 47 48 1 0 29 27 1 0 49 50 2 0 29 31 2 0 51 52 1 0 33 32 1 0 17 16 1 0 16 8 1 0 27 28 2 0 25 26 1 0 37 35 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 16 1 0 29 30 1 0 8 5 1 0 45 31 1 0 5 6 1 0 33 83 1 1 5 4 1 0 37 39 1 0 12 13 1 0 35 36 1 0 4 2 1 0 39 40 1 0 2 1 1 0 41 42 1 0 2 3 2 0 40 41 1 0 13 14 1 0 20 21 1 6 13 15 1 0 41 45 1 0 8 9 1 6 45101 1 6 16 73 1 6 31 32 1 0 6 7 2 0 37 38 1 6 6 57 1 0 35 84 1 6 22 76 1 0 22 77 1 0 39 89 1 0 39 90 1 0 40 91 1 0 40 92 1 0 41 93 1 6 24 78 1 0 26 79 1 0 30 80 1 0 30 81 1 0 30 82 1 0 36 85 1 0 42 94 1 6 21 75 1 0 38 86 1 0 38 87 1 0 38 88 1 0 43 95 1 0 43 96 1 0 43 97 1 0 44 98 1 0 44 99 1 0 44100 1 0 46102 1 0 18 74 1 0 48103 1 0 52104 1 0 52105 1 0 52106 1 0 10 61 1 0 10 62 1 0 11 63 1 0 11 64 1 0 12 65 1 6 5 56 1 1 13 66 1 1 1 53 1 0 1 54 1 0 1 55 1 0 14 67 1 0 14 68 1 0 14 69 1 0 15 70 1 0 15 71 1 0 15 72 1 0 9 58 1 0 9 59 1 0 9 60 1 0 M END PDB for NP0035284 (gukulenin A)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 2.138 2.402 -6.105 0.00 0.00 C+0 HETATM 2 C UNK 0 1.626 2.398 -4.698 0.00 0.00 C+0 HETATM 3 O UNK 0 2.320 2.566 -3.705 0.00 0.00 O+0 HETATM 4 O UNK 0 0.286 2.151 -4.682 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.317 2.266 -3.386 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.428 3.746 -3.002 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.307 4.681 -3.789 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.709 1.570 -3.385 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.627 2.252 -4.438 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.383 1.663 -1.997 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.258 0.421 -1.823 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.015 -0.485 -3.039 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.180 -2.000 -2.763 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.060 -2.824 -4.049 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.536 -2.306 -2.112 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.672 0.016 -3.677 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.355 -0.746 -3.287 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.075 -0.876 -1.969 0.00 0.00 C+0 HETATM 19 C UNK 0 0.929 -1.343 -1.187 0.00 0.00 C+0 HETATM 20 C UNK 0 0.745 -1.186 0.368 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.631 -1.358 0.715 0.00 0.00 O+0 HETATM 22 C UNK 0 1.190 0.215 0.847 0.00 0.00 C+0 HETATM 23 C UNK 0 2.671 0.263 1.296 0.00 0.00 C+0 HETATM 24 C UNK 0 3.296 1.351 0.805 0.00 0.00 C+0 HETATM 25 C UNK 0 4.519 1.805 1.040 0.00 0.00 C+0 HETATM 26 O UNK 0 4.955 2.988 0.463 0.00 0.00 O+0 HETATM 27 C UNK 0 5.419 1.161 2.054 0.00 0.00 C+0 HETATM 28 O UNK 0 6.191 1.926 2.610 0.00 0.00 O+0 HETATM 29 C UNK 0 5.476 -0.317 2.407 0.00 0.00 C+0 HETATM 30 C UNK 0 6.917 -0.722 2.677 0.00 0.00 C+0 HETATM 31 C UNK 0 4.366 -1.101 2.523 0.00 0.00 C+0 HETATM 32 C UNK 0 3.108 -0.793 2.061 0.00 0.00 C+0 HETATM 33 C UNK 0 1.932 -1.790 2.334 0.00 0.00 C+0 HETATM 34 O UNK 0 1.417 -2.227 1.065 0.00 0.00 O+0 HETATM 35 C UNK 0 2.159 -3.064 3.170 0.00 0.00 C+0 HETATM 36 O UNK 0 1.808 -2.818 4.532 0.00 0.00 O+0 HETATM 37 C UNK 0 3.583 -3.602 3.026 0.00 0.00 C+0 HETATM 38 C UNK 0 3.738 -4.287 1.650 0.00 0.00 C+0 HETATM 39 C UNK 0 3.971 -4.606 4.130 0.00 0.00 C+0 HETATM 40 C UNK 0 4.422 -3.767 5.318 0.00 0.00 C+0 HETATM 41 C UNK 0 5.058 -2.502 4.717 0.00 0.00 C+0 HETATM 42 C UNK 0 4.931 -1.235 5.608 0.00 0.00 C+0 HETATM 43 C UNK 0 5.626 -1.457 6.961 0.00 0.00 C+0 HETATM 44 C UNK 0 3.513 -0.728 5.862 0.00 0.00 C+0 HETATM 45 C UNK 0 4.619 -2.471 3.205 0.00 0.00 C+0 HETATM 46 C UNK 0 2.087 -1.903 -1.588 0.00 0.00 C+0 HETATM 47 C UNK 0 2.489 -2.249 -2.807 0.00 0.00 C+0 HETATM 48 O UNK 0 3.735 -2.839 -2.980 0.00 0.00 O+0 HETATM 49 C UNK 0 1.603 -2.176 -4.034 0.00 0.00 C+0 HETATM 50 O UNK 0 1.907 -2.968 -4.913 0.00 0.00 O+0 HETATM 51 C UNK 0 0.421 -1.238 -4.287 0.00 0.00 C+0 HETATM 52 C UNK 0 0.206 -1.000 -5.768 0.00 0.00 C+0 HETATM 53 H UNK 0 2.137 1.386 -6.504 0.00 0.00 H+0 HETATM 54 H UNK 0 3.161 2.789 -6.115 0.00 0.00 H+0 HETATM 55 H UNK 0 1.521 3.059 -6.724 0.00 0.00 H+0 HETATM 56 H UNK 0 0.328 1.805 -2.629 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.644 3.939 -1.938 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.220 2.139 -5.449 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.738 3.324 -4.241 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.638 1.834 -4.443 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.635 1.686 -1.195 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.979 2.576 -1.886 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.014 -0.078 -0.879 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.316 0.704 -1.765 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.808 -0.235 -3.760 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.407 -2.339 -2.065 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.208 -3.889 -3.842 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.076 -2.721 -4.509 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.811 -2.518 -4.786 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.364 -1.958 -2.739 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.658 -3.384 -1.959 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.627 -1.830 -1.131 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.837 -0.125 -4.749 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.859 -0.439 -1.354 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.857 -2.228 0.341 0.00 0.00 H+0 HETATM 76 H UNK 0 0.952 0.951 0.067 0.00 0.00 H+0 HETATM 77 H UNK 0 0.576 0.539 1.701 0.00 0.00 H+0 HETATM 78 H UNK 0 2.736 2.006 0.133 0.00 0.00 H+0 HETATM 79 H UNK 0 5.763 3.231 0.964 0.00 0.00 H+0 HETATM 80 H UNK 0 7.106 -1.795 2.666 0.00 0.00 H+0 HETATM 81 H UNK 0 7.567 -0.310 1.896 0.00 0.00 H+0 HETATM 82 H UNK 0 7.257 -0.325 3.639 0.00 0.00 H+0 HETATM 83 H UNK 0 1.142 -1.243 2.871 0.00 0.00 H+0 HETATM 84 H UNK 0 1.461 -3.846 2.840 0.00 0.00 H+0 HETATM 85 H UNK 0 0.843 -2.695 4.574 0.00 0.00 H+0 HETATM 86 H UNK 0 3.632 -3.579 0.824 0.00 0.00 H+0 HETATM 87 H UNK 0 4.725 -4.752 1.543 0.00 0.00 H+0 HETATM 88 H UNK 0 2.991 -5.079 1.519 0.00 0.00 H+0 HETATM 89 H UNK 0 4.812 -5.232 3.807 0.00 0.00 H+0 HETATM 90 H UNK 0 3.150 -5.281 4.396 0.00 0.00 H+0 HETATM 91 H UNK 0 3.577 -3.540 5.972 0.00 0.00 H+0 HETATM 92 H UNK 0 5.142 -4.321 5.931 0.00 0.00 H+0 HETATM 93 H UNK 0 6.139 -2.711 4.686 0.00 0.00 H+0 HETATM 94 H UNK 0 5.475 -0.418 5.125 0.00 0.00 H+0 HETATM 95 H UNK 0 5.115 -2.218 7.560 0.00 0.00 H+0 HETATM 96 H UNK 0 6.665 -1.774 6.819 0.00 0.00 H+0 HETATM 97 H UNK 0 5.642 -0.530 7.543 0.00 0.00 H+0 HETATM 98 H UNK 0 3.544 0.208 6.433 0.00 0.00 H+0 HETATM 99 H UNK 0 2.922 -1.437 6.448 0.00 0.00 H+0 HETATM 100 H UNK 0 2.984 -0.509 4.934 0.00 0.00 H+0 HETATM 101 H UNK 0 5.482 -2.889 2.665 0.00 0.00 H+0 HETATM 102 H UNK 0 2.826 -2.130 -0.818 0.00 0.00 H+0 HETATM 103 H UNK 0 3.718 -3.200 -3.893 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.397 -1.806 -6.199 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.266 -0.043 -5.995 0.00 0.00 H+0 HETATM 106 H UNK 0 1.166 -0.974 -6.298 0.00 0.00 H+0 CONECT 1 2 53 54 55 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 8 6 4 56 CONECT 6 5 7 57 CONECT 7 6 CONECT 8 16 10 5 9 CONECT 9 8 58 59 60 CONECT 10 8 11 61 62 CONECT 11 10 12 63 64 CONECT 12 11 16 13 65 CONECT 13 12 14 15 66 CONECT 14 13 67 68 69 CONECT 15 13 70 71 72 CONECT 16 17 8 12 73 CONECT 17 18 51 16 CONECT 18 19 17 74 CONECT 19 20 46 18 CONECT 20 19 22 34 21 CONECT 21 20 75 CONECT 22 23 20 76 77 CONECT 23 32 22 24 CONECT 24 23 25 78 CONECT 25 24 27 26 CONECT 26 25 79 CONECT 27 25 29 28 CONECT 28 27 CONECT 29 27 31 30 CONECT 30 29 80 81 82 CONECT 31 29 45 32 CONECT 32 23 33 31 CONECT 33 34 35 32 83 CONECT 34 33 20 CONECT 35 33 37 36 84 CONECT 36 35 85 CONECT 37 45 35 39 38 CONECT 38 37 86 87 88 CONECT 39 37 40 89 90 CONECT 40 39 41 91 92 CONECT 41 42 40 45 93 CONECT 42 43 44 41 94 CONECT 43 42 95 96 97 CONECT 44 42 98 99 100 CONECT 45 37 31 41 101 CONECT 46 19 47 102 CONECT 47 46 49 48 CONECT 48 47 103 CONECT 49 47 51 50 CONECT 50 49 CONECT 51 49 17 52 CONECT 52 51 104 105 106 CONECT 53 1 CONECT 54 1 CONECT 55 1 CONECT 56 5 CONECT 57 6 CONECT 58 9 CONECT 59 9 CONECT 60 9 CONECT 61 10 CONECT 62 10 CONECT 63 11 CONECT 64 11 CONECT 65 12 CONECT 66 13 CONECT 67 14 CONECT 68 14 CONECT 69 14 CONECT 70 15 CONECT 71 15 CONECT 72 15 CONECT 73 16 CONECT 74 18 CONECT 75 21 CONECT 76 22 CONECT 77 22 CONECT 78 24 CONECT 79 26 CONECT 80 30 CONECT 81 30 CONECT 82 30 CONECT 83 33 CONECT 84 35 CONECT 85 36 CONECT 86 38 CONECT 87 38 CONECT 88 38 CONECT 89 39 CONECT 90 39 CONECT 91 40 CONECT 92 40 CONECT 93 41 CONECT 94 42 CONECT 95 43 CONECT 96 43 CONECT 97 43 CONECT 98 44 CONECT 99 44 CONECT 100 44 CONECT 101 45 CONECT 102 46 CONECT 103 48 CONECT 104 52 CONECT 105 52 CONECT 106 52 MASTER 0 0 0 0 0 0 0 0 106 0 222 0 END SMILES for NP0035284 (gukulenin A)[H]OC1=C([H])C2=C3C(=C(C1=O)C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])[C@]3([H])O[C@](O[H])(C1=C([H])C(=C(C(=O)C(O[H])=C1[H])C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0035284 (gukulenin A)InChI=1S/C42H54O10/c1-19(2)26-10-12-40(8,31(18-43)51-23(7)44)34(26)28-15-25(16-30(46)36(47)21(28)5)42(50)17-24-14-29(45)37(48)22(6)32-33(24)38(52-42)39(49)41(9)13-11-27(20(3)4)35(32)41/h14-16,18-20,26-27,31,34-35,38-39,49-50H,10-13,17H2,1-9H3,(H,45,48)(H,46,47)/t26-,27-,31+,34-,35-,38-,39+,40+,41-,42+/m1/s1 3D Structure for NP0035284 (gukulenin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C42H54O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 718.8840 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 718.37170 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R)-1-[(1R,2R,3R)-2-{4-hydroxy-2-methyl-3-oxo-6-[(1R,3S,11R,12R,15R,16R)-3,7,16-trihydroxy-9,15-dimethyl-8-oxo-12-(propan-2-yl)-2-oxatetracyclo[8.6.1.0^{5,17}.0^{11,15}]heptadeca-5(17),6,9-trien-3-yl]cyclohepta-1,4,6-trien-1-yl}-1-methyl-3-(propan-2-yl)cyclopentyl]-2-oxoethyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R)-1-[(1R,2R,3R)-2-{4-hydroxy-2-methyl-3-oxo-6-[(1R,3S,11R,12R,15R,16R)-3,7,16-trihydroxy-12-isopropyl-9,15-dimethyl-8-oxo-2-oxatetracyclo[8.6.1.0^{5,17}.0^{11,15}]heptadeca-5(17),6,9-trien-3-yl]cyclohepta-1,4,6-trien-1-yl}-3-isopropyl-1-methylcyclopentyl]-2-oxoethyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C2=C3C(=C(C1=O)C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])[C@]3([H])O[C@](O[H])(C1=C([H])C(=C(C(=O)C(O[H])=C1[H])C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C42H54O10/c1-19(2)26-10-12-40(8,31(18-43)51-23(7)44)34(26)28-15-25(16-30(46)36(47)21(28)5)42(50)17-24-14-29(45)37(48)22(6)32-33(24)38(52-42)39(49)41(9)13-11-27(20(3)4)35(32)41/h14-16,18-20,26-27,31,34-35,38-39,49-50H,10-13,17H2,1-9H3,(H,45,48)(H,46,47)/t26-,27-,31+,34-,35-,38-,39+,40+,41-,42+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WLDVYQCSQQXPRE-WSUXPNIVSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 24677278 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 46210048 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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