Showing NP-Card for n-Butyl lucidenate N (NP0008946)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 06:25:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:01:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0008946 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | n-Butyl lucidenate N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | n-Butyl lucidenate N is found in Ganoderma lucidum. It was first documented in 2010 (PMID: 20039640). Based on a literature review very few articles have been published on butyl (4R)-4-[(2S,5S,7R,9S,11R,14R,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]pentanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0008946 (n-Butyl lucidenate N)Mrv1652307012120303D 86 89 0 0 0 0 999 V2000 9.8617 -0.4196 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7891 -0.4086 1.4120 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4220 -0.4654 0.7980 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2842 -1.7366 -0.0137 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0176 -1.8558 -0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5134 -0.9543 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2620 0.0395 -1.8254 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 -1.1020 -2.1396 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1153 -0.1761 -1.6623 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7969 -0.3525 -0.2438 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9217 -0.1137 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6071 0.3725 0.2690 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6088 1.8527 0.1700 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1210 2.2252 0.3268 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5520 0.9117 0.6768 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2849 0.6341 2.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 0.8455 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 -0.2979 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5969 -1.4626 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 -2.4970 -0.9512 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1239 -1.4301 -0.0942 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2707 0.0078 -0.2428 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0494 0.4910 -1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9212 -0.5354 -0.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0918 -0.5217 -1.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2561 -1.8945 0.2251 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5207 -1.8716 1.0602 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5712 -1.0384 0.4098 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8783 -1.6049 -0.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 0.3914 0.3158 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6983 1.0865 1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8023 1.0491 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6677 0.5186 0.3591 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1898 1.8665 -0.1357 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8215 2.0536 0.4895 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2442 3.2338 0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4218 -1.3675 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6003 0.3962 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3925 -0.2442 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9088 -1.2783 2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8729 0.5354 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6591 -0.4642 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2676 0.4530 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1101 -1.8423 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4033 -2.5817 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8789 -2.1862 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2947 -1.0540 -3.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -0.4705 -2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 0.8899 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -1.4533 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5203 0.5169 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 0.5053 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 -1.0371 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 0.1324 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 2.2551 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 2.2785 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 2.6197 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 2.9241 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4629 1.3255 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 0.9001 2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 -0.4239 2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 -1.9986 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0781 -1.8527 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6371 1.2991 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 -0.3357 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0605 1.0028 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 -0.4315 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7120 0.2876 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4725 -1.5315 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -2.6663 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 -2.2714 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2868 -1.5840 2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8878 -2.9209 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5198 -1.1613 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8502 -2.5852 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6896 0.6848 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9678 0.9619 2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7878 2.1739 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2407 1.9285 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0426 0.3209 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7935 1.4348 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3763 0.4618 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 2.6159 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 1.9670 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 2.1199 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 3.9104 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 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 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 18 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 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 28 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 30 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 22 12 1 0 0 0 0 33 24 1 0 0 0 0 22 15 1 0 0 0 0 35 17 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 6 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 1 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 1 0 0 0 29 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 31 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 1 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 35 85 1 1 0 0 0 36 86 1 0 0 0 0 M END 3D MOL for NP0008946 (n-Butyl lucidenate N)RDKit 3D 86 89 0 0 0 0 0 0 0 0999 V2000 9.8617 -0.4196 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7891 -0.4086 1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4220 -0.4654 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2842 -1.7366 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0176 -1.8558 -0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5134 -0.9543 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2620 0.0395 -1.8254 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 -1.1020 -2.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1153 -0.1761 -1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 -0.3525 -0.2438 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9217 -0.1137 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6071 0.3725 0.2690 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6088 1.8527 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 2.2252 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 0.9117 0.6768 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2849 0.6341 2.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 0.8455 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 -0.2979 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5969 -1.4626 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 -2.4970 -0.9512 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1239 -1.4301 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 0.0078 -0.2428 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0494 0.4910 -1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9212 -0.5354 -0.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0918 -0.5217 -1.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2561 -1.8945 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5207 -1.8716 1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5712 -1.0384 0.4098 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8783 -1.6049 -0.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 0.3914 0.3158 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6983 1.0865 1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8023 1.0491 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6677 0.5186 0.3591 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1898 1.8665 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 2.0536 0.4895 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2442 3.2338 0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4218 -1.3675 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6003 0.3962 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3925 -0.2442 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9088 -1.2783 2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8729 0.5354 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6591 -0.4642 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2676 0.4530 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1101 -1.8423 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4033 -2.5817 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8789 -2.1862 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2947 -1.0540 -3.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -0.4705 -2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 0.8899 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -1.4533 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5203 0.5169 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 0.5053 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 -1.0371 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 0.1324 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 2.2551 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 2.2785 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 2.6197 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 2.9241 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4629 1.3255 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 0.9001 2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 -0.4239 2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 -1.9986 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0781 -1.8527 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6371 1.2991 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 -0.3357 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0605 1.0028 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 -0.4315 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7120 0.2876 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4725 -1.5315 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -2.6663 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 -2.2714 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2868 -1.5840 2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8878 -2.9209 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5198 -1.1613 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8502 -2.5852 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6896 0.6848 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9678 0.9619 2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7878 2.1739 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2407 1.9285 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0426 0.3209 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7935 1.4348 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3763 0.4618 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 2.6159 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 1.9670 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 2.1199 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 3.9104 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 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 13 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 6 18 24 1 0 24 25 1 6 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 1 30 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 22 12 1 0 33 24 1 0 22 15 1 0 35 17 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 2 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 4 45 1 0 8 46 1 0 8 47 1 0 9 48 1 0 9 49 1 0 10 50 1 6 11 51 1 0 11 52 1 0 11 53 1 0 12 54 1 1 13 55 1 0 13 56 1 0 14 57 1 0 14 58 1 0 16 59 1 0 16 60 1 0 16 61 1 0 21 62 1 0 21 63 1 0 23 64 1 0 23 65 1 0 23 66 1 0 25 67 1 0 25 68 1 0 25 69 1 0 26 70 1 0 26 71 1 0 27 72 1 0 27 73 1 0 28 74 1 1 29 75 1 0 31 76 1 0 31 77 1 0 31 78 1 0 32 79 1 0 32 80 1 0 32 81 1 0 33 82 1 1 34 83 1 0 34 84 1 0 35 85 1 1 36 86 1 0 M END 3D SDF for NP0008946 (n-Butyl lucidenate N)Mrv1652307012120303D 86 89 0 0 0 0 999 V2000 9.8617 -0.4196 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7891 -0.4086 1.4120 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4220 -0.4654 0.7980 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2842 -1.7366 -0.0137 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0176 -1.8558 -0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5134 -0.9543 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2620 0.0395 -1.8254 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 -1.1020 -2.1396 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1153 -0.1761 -1.6623 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7969 -0.3525 -0.2438 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9217 -0.1137 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6071 0.3725 0.2690 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6088 1.8527 0.1700 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1210 2.2252 0.3268 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5520 0.9117 0.6768 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2849 0.6341 2.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 0.8455 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 -0.2979 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5969 -1.4626 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 -2.4970 -0.9512 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1239 -1.4301 -0.0942 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2707 0.0078 -0.2428 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0494 0.4910 -1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9212 -0.5354 -0.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0918 -0.5217 -1.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2561 -1.8945 0.2251 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5207 -1.8716 1.0602 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5712 -1.0384 0.4098 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8783 -1.6049 -0.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 0.3914 0.3158 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6983 1.0865 1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8023 1.0491 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6677 0.5186 0.3591 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1898 1.8665 -0.1357 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8215 2.0536 0.4895 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2442 3.2338 0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4218 -1.3675 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6003 0.3962 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3925 -0.2442 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9088 -1.2783 2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8729 0.5354 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6591 -0.4642 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2676 0.4530 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1101 -1.8423 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4033 -2.5817 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8789 -2.1862 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2947 -1.0540 -3.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -0.4705 -2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 0.8899 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -1.4533 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5203 0.5169 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 0.5053 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 -1.0371 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 0.1324 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 2.2551 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 2.2785 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 2.6197 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 2.9241 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4629 1.3255 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 0.9001 2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 -0.4239 2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 -1.9986 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0781 -1.8527 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6371 1.2991 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 -0.3357 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0605 1.0028 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 -0.4315 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7120 0.2876 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4725 -1.5315 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -2.6663 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 -2.2714 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2868 -1.5840 2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8878 -2.9209 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5198 -1.1613 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8502 -2.5852 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6896 0.6848 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9678 0.9619 2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7878 2.1739 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2407 1.9285 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0426 0.3209 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7935 1.4348 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3763 0.4618 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 2.6159 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 1.9670 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 2.1199 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 3.9104 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 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 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 18 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 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 28 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 30 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 22 12 1 0 0 0 0 33 24 1 0 0 0 0 22 15 1 0 0 0 0 35 17 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 6 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 1 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 1 0 0 0 29 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 31 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 1 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 35 85 1 1 0 0 0 36 86 1 0 0 0 0 M END > <DATABASE_ID> NP0008946 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C2=C(C(=O)C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([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])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H50O5/c1-8-9-16-36-25(35)11-10-19(2)20-12-15-30(6)27-21(32)17-23-28(3,4)24(34)13-14-29(23,5)26(27)22(33)18-31(20,30)7/h19-21,23-24,32,34H,8-18H2,1-7H3/t19-,20-,21+,23+,24+,29+,30+,31-/m1/s1 > <INCHI_KEY> CYIDHGULAFNHLR-CGMRBEOHSA-N > <FORMULA> C31H50O5 > <MOLECULAR_WEIGHT> 502.736 > <EXACT_MASS> 502.36582471 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 86 > <JCHEM_AVERAGE_POLARIZABILITY> 60.11637717163288 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> butyl (4R)-4-[(2S,5S,7R,9S,11R,14R,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate > <ALOGPS_LOGP> 5.31 > <JCHEM_LOGP> 5.187552453333334 > <ALOGPS_LOGS> -5.19 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.553714781930868 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.528716597401488 > <JCHEM_PKA_STRONGEST_BASIC> -0.8070031961218015 > <JCHEM_POLAR_SURFACE_AREA> 83.83000000000001 > <JCHEM_REFRACTIVITY> 142.4609 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.22e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> butyl (4R)-4-[(2S,5S,7R,9S,11R,14R,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0008946 (n-Butyl lucidenate N)RDKit 3D 86 89 0 0 0 0 0 0 0 0999 V2000 9.8617 -0.4196 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7891 -0.4086 1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4220 -0.4654 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2842 -1.7366 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0176 -1.8558 -0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5134 -0.9543 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2620 0.0395 -1.8254 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 -1.1020 -2.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1153 -0.1761 -1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 -0.3525 -0.2438 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9217 -0.1137 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6071 0.3725 0.2690 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6088 1.8527 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 2.2252 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 0.9117 0.6768 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2849 0.6341 2.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 0.8455 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 -0.2979 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5969 -1.4626 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 -2.4970 -0.9512 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1239 -1.4301 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 0.0078 -0.2428 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0494 0.4910 -1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9212 -0.5354 -0.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0918 -0.5217 -1.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2561 -1.8945 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5207 -1.8716 1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5712 -1.0384 0.4098 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8783 -1.6049 -0.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 0.3914 0.3158 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6983 1.0865 1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8023 1.0491 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6677 0.5186 0.3591 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1898 1.8665 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 2.0536 0.4895 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2442 3.2338 0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4218 -1.3675 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6003 0.3962 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3925 -0.2442 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9088 -1.2783 2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8729 0.5354 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6591 -0.4642 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2676 0.4530 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1101 -1.8423 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4033 -2.5817 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8789 -2.1862 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2947 -1.0540 -3.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -0.4705 -2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 0.8899 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -1.4533 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5203 0.5169 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 0.5053 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 -1.0371 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 0.1324 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 2.2551 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 2.2785 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 2.6197 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 2.9241 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4629 1.3255 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 0.9001 2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 -0.4239 2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 -1.9986 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0781 -1.8527 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6371 1.2991 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 -0.3357 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0605 1.0028 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 -0.4315 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7120 0.2876 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4725 -1.5315 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -2.6663 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 -2.2714 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2868 -1.5840 2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8878 -2.9209 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5198 -1.1613 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8502 -2.5852 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6896 0.6848 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9678 0.9619 2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7878 2.1739 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2407 1.9285 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0426 0.3209 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7935 1.4348 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3763 0.4618 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 2.6159 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 1.9670 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 2.1199 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 3.9104 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 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 13 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 6 18 24 1 0 24 25 1 6 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 1 30 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 22 12 1 0 33 24 1 0 22 15 1 0 35 17 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 2 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 4 45 1 0 8 46 1 0 8 47 1 0 9 48 1 0 9 49 1 0 10 50 1 6 11 51 1 0 11 52 1 0 11 53 1 0 12 54 1 1 13 55 1 0 13 56 1 0 14 57 1 0 14 58 1 0 16 59 1 0 16 60 1 0 16 61 1 0 21 62 1 0 21 63 1 0 23 64 1 0 23 65 1 0 23 66 1 0 25 67 1 0 25 68 1 0 25 69 1 0 26 70 1 0 26 71 1 0 27 72 1 0 27 73 1 0 28 74 1 1 29 75 1 0 31 76 1 0 31 77 1 0 31 78 1 0 32 79 1 0 32 80 1 0 32 81 1 0 33 82 1 1 34 83 1 0 34 84 1 0 35 85 1 1 36 86 1 0 M END PDB for NP0008946 (n-Butyl lucidenate 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 9.862 -0.420 0.360 0.00 0.00 C+0 HETATM 2 C UNK 0 8.789 -0.409 1.412 0.00 0.00 C+0 HETATM 3 C UNK 0 7.422 -0.465 0.798 0.00 0.00 C+0 HETATM 4 C UNK 0 7.284 -1.737 -0.014 0.00 0.00 C+0 HETATM 5 O UNK 0 6.018 -1.856 -0.619 0.00 0.00 O+0 HETATM 6 C UNK 0 5.513 -0.954 -1.528 0.00 0.00 C+0 HETATM 7 O UNK 0 6.262 0.040 -1.825 0.00 0.00 O+0 HETATM 8 C UNK 0 4.194 -1.102 -2.140 0.00 0.00 C+0 HETATM 9 C UNK 0 3.115 -0.176 -1.662 0.00 0.00 C+0 HETATM 10 C UNK 0 2.797 -0.353 -0.244 0.00 0.00 C+0 HETATM 11 C UNK 0 3.922 -0.114 0.727 0.00 0.00 C+0 HETATM 12 C UNK 0 1.607 0.373 0.269 0.00 0.00 C+0 HETATM 13 C UNK 0 1.609 1.853 0.170 0.00 0.00 C+0 HETATM 14 C UNK 0 0.121 2.225 0.327 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.552 0.912 0.677 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.285 0.634 2.139 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.966 0.846 0.328 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.447 -0.298 -0.115 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.597 -1.463 -0.420 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.070 -2.497 -0.951 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.124 -1.430 -0.094 0.00 0.00 C+0 HETATM 22 C UNK 0 0.271 0.008 -0.243 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.049 0.491 -1.638 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.921 -0.535 -0.362 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.092 -0.522 -1.856 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.256 -1.895 0.225 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.521 -1.872 1.060 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.571 -1.038 0.410 0.00 0.00 C+0 HETATM 29 O UNK 0 -6.878 -1.605 -0.835 0.00 0.00 O+0 HETATM 30 C UNK 0 -6.161 0.391 0.316 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.698 1.087 1.576 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.802 1.049 -0.857 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.668 0.519 0.359 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.190 1.867 -0.136 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.821 2.054 0.490 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.244 3.234 0.125 0.00 0.00 O+0 HETATM 37 H UNK 0 10.422 -1.367 0.357 0.00 0.00 H+0 HETATM 38 H UNK 0 10.600 0.396 0.558 0.00 0.00 H+0 HETATM 39 H UNK 0 9.393 -0.244 -0.631 0.00 0.00 H+0 HETATM 40 H UNK 0 8.909 -1.278 2.099 0.00 0.00 H+0 HETATM 41 H UNK 0 8.873 0.535 2.023 0.00 0.00 H+0 HETATM 42 H UNK 0 6.659 -0.464 1.618 0.00 0.00 H+0 HETATM 43 H UNK 0 7.268 0.453 0.234 0.00 0.00 H+0 HETATM 44 H UNK 0 8.110 -1.842 -0.747 0.00 0.00 H+0 HETATM 45 H UNK 0 7.403 -2.582 0.694 0.00 0.00 H+0 HETATM 46 H UNK 0 3.879 -2.186 -2.003 0.00 0.00 H+0 HETATM 47 H UNK 0 4.295 -1.054 -3.276 0.00 0.00 H+0 HETATM 48 H UNK 0 2.203 -0.471 -2.256 0.00 0.00 H+0 HETATM 49 H UNK 0 3.346 0.890 -1.894 0.00 0.00 H+0 HETATM 50 H UNK 0 2.536 -1.453 -0.103 0.00 0.00 H+0 HETATM 51 H UNK 0 3.520 0.517 1.589 0.00 0.00 H+0 HETATM 52 H UNK 0 4.694 0.505 0.280 0.00 0.00 H+0 HETATM 53 H UNK 0 4.272 -1.037 1.239 0.00 0.00 H+0 HETATM 54 H UNK 0 1.584 0.132 1.379 0.00 0.00 H+0 HETATM 55 H UNK 0 2.043 2.255 -0.753 0.00 0.00 H+0 HETATM 56 H UNK 0 2.191 2.279 1.018 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.171 2.620 -0.661 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.001 2.924 1.166 0.00 0.00 H+0 HETATM 59 H UNK 0 0.463 1.325 2.576 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.248 0.900 2.669 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.117 -0.424 2.344 0.00 0.00 H+0 HETATM 62 H UNK 0 0.363 -1.999 -0.916 0.00 0.00 H+0 HETATM 63 H UNK 0 0.078 -1.853 0.886 0.00 0.00 H+0 HETATM 64 H UNK 0 0.637 1.299 -1.985 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.171 -0.336 -2.373 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.061 1.003 -1.672 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.112 -0.432 -2.412 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.712 0.288 -2.239 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.473 -1.532 -2.155 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.357 -2.666 -0.592 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.462 -2.271 0.900 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.287 -1.584 2.094 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.888 -2.921 1.089 0.00 0.00 H+0 HETATM 74 H UNK 0 -7.520 -1.161 1.012 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.850 -2.585 -0.805 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.690 0.685 1.845 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.968 0.962 2.411 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.788 2.174 1.377 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.241 1.929 -1.240 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.043 0.321 -1.688 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.793 1.435 -0.536 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.376 0.462 1.433 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.898 2.616 0.276 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.169 1.967 -1.219 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.018 2.120 1.602 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.201 3.910 0.861 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 40 41 CONECT 3 2 4 42 43 CONECT 4 3 5 44 45 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 46 47 CONECT 9 8 10 48 49 CONECT 10 9 11 12 50 CONECT 11 10 51 52 53 CONECT 12 10 13 22 54 CONECT 13 12 14 55 56 CONECT 14 13 15 57 58 CONECT 15 14 16 17 22 CONECT 16 15 59 60 61 CONECT 17 15 18 35 CONECT 18 17 19 24 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 62 63 CONECT 22 21 23 12 15 CONECT 23 22 64 65 66 CONECT 24 18 25 26 33 CONECT 25 24 67 68 69 CONECT 26 24 27 70 71 CONECT 27 26 28 72 73 CONECT 28 27 29 30 74 CONECT 29 28 75 CONECT 30 28 31 32 33 CONECT 31 30 76 77 78 CONECT 32 30 79 80 81 CONECT 33 30 34 24 82 CONECT 34 33 35 83 84 CONECT 35 34 36 17 85 CONECT 36 35 86 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 2 CONECT 41 2 CONECT 42 3 CONECT 43 3 CONECT 44 4 CONECT 45 4 CONECT 46 8 CONECT 47 8 CONECT 48 9 CONECT 49 9 CONECT 50 10 CONECT 51 11 CONECT 52 11 CONECT 53 11 CONECT 54 12 CONECT 55 13 CONECT 56 13 CONECT 57 14 CONECT 58 14 CONECT 59 16 CONECT 60 16 CONECT 61 16 CONECT 62 21 CONECT 63 21 CONECT 64 23 CONECT 65 23 CONECT 66 23 CONECT 67 25 CONECT 68 25 CONECT 69 25 CONECT 70 26 CONECT 71 26 CONECT 72 27 CONECT 73 27 CONECT 74 28 CONECT 75 29 CONECT 76 31 CONECT 77 31 CONECT 78 31 CONECT 79 32 CONECT 80 32 CONECT 81 32 CONECT 82 33 CONECT 83 34 CONECT 84 34 CONECT 85 35 CONECT 86 36 MASTER 0 0 0 0 0 0 0 0 86 0 178 0 END SMILES for NP0008946 (n-Butyl lucidenate N)[H]O[C@]1([H])C2=C(C(=O)C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([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])C1([H])[H] INCHI for NP0008946 (n-Butyl lucidenate N)InChI=1S/C31H50O5/c1-8-9-16-36-25(35)11-10-19(2)20-12-15-30(6)27-21(32)17-23-28(3,4)24(34)13-14-29(23,5)26(27)22(33)18-31(20,30)7/h19-21,23-24,32,34H,8-18H2,1-7H3/t19-,20-,21+,23+,24+,29+,30+,31-/m1/s1 3D Structure for NP0008946 (n-Butyl lucidenate N) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C31H50O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 502.7360 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 502.36582 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | butyl (4R)-4-[(2S,5S,7R,9S,11R,14R,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | butyl (4R)-4-[(2S,5S,7R,9S,11R,14R,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H50O5/c1-8-9-16-36-25(35)11-10-19(2)20-12-15-30(6)27-21(32)17-23-28(3,4)24(34)13-14-29(23,5)26(27)22(33)18-31(20,30)7/h19-21,23-24,32,34H,8-18H2,1-7H3/t19-,20-,21+,23+,24+,29+,30+,31-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CYIDHGULAFNHLR-CGMRBEOHSA-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 | NPA008336 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 28480699 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 57390352 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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