Showing NP-Card for Luminacin F (NP0003404)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:40:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003404 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Luminacin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Luminacin F is found in Streptomyces. It was first documented in 2000 (PMID: 10966073). Based on a literature review very few articles have been published on 3-{2-[(2S,4R,8R)-4,8-dihydroxy-2-propyl-1,5-dioxaspiro[2.5]Octan-6-yl]pentanoyl}-2,6-dihydroxy-5-(2-methylpropyl)benzaldehyde. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003404 (Luminacin F)Mrv1652306242117473D 69 71 0 0 0 0 999 V2000 1.4088 -3.9211 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 -2.9184 2.6801 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2712 -1.8556 2.4849 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4055 -1.0175 1.2628 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6520 -0.0107 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 1.1878 1.3584 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 -0.2098 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 0.8902 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2341 0.8272 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0782 2.0477 0.4929 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1373 2.6509 -0.8728 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7065 1.7481 -1.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0121 3.9144 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7620 -0.4446 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0991 -0.4975 -0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9784 -1.5733 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4853 -2.8947 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6691 -3.0922 -0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6128 -1.4211 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 -2.5356 0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -0.4140 1.0576 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8253 0.4162 -0.2046 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6899 -0.2598 -1.2419 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6149 0.4295 -2.4161 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 -0.4712 -0.6764 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8493 -1.2330 -1.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 -0.0130 -1.1850 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5552 1.1420 -2.0930 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0967 2.4201 -1.4613 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8307 2.6929 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -1.0171 0.7357 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8080 -2.1348 0.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 -1.4256 1.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 -3.5675 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 -4.3609 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 -4.7823 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3111 -2.5581 2.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 -3.4947 3.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -1.1790 3.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7299 -2.2603 2.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 -1.7117 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 1.8921 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0898 1.7419 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 2.7785 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1144 2.9428 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7122 2.3248 -2.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7652 1.5057 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0840 0.8657 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6356 3.8442 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4085 4.8267 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6171 3.9866 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6400 -1.2527 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8349 -3.7484 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 -3.4710 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 0.2640 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 1.3894 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 0.5226 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -1.2759 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7821 -0.1531 -3.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1915 -0.1518 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 1.2412 -2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 0.9977 -3.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0217 2.4191 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2393 3.2942 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1354 2.9508 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4217 1.7916 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5881 3.5062 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 -0.2795 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6848 -1.8452 1.1457 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 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 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 11 12 1 0 0 0 0 11 13 1 0 0 0 0 9 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 19 7 1 0 0 0 0 33 21 1 0 0 0 0 27 25 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 6 0 0 0 8 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 6 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 15 52 1 0 0 0 0 17 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 1 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 6 0 0 0 24 59 1 0 0 0 0 27 60 1 1 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 1 0 0 0 32 69 1 0 0 0 0 M END 3D MOL for NP0003404 (Luminacin F)RDKit 3D 69 71 0 0 0 0 0 0 0 0999 V2000 1.4088 -3.9211 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 -2.9184 2.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 -1.8556 2.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4055 -1.0175 1.2628 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6520 -0.0107 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 1.1878 1.3584 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 -0.2098 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 0.8902 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2341 0.8272 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0782 2.0477 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1373 2.6509 -0.8728 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7065 1.7481 -1.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0121 3.9144 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7620 -0.4446 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0991 -0.4975 -0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9784 -1.5733 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4853 -2.8947 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6691 -3.0922 -0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6128 -1.4211 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 -2.5356 0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -0.4140 1.0576 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8253 0.4162 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 -0.2598 -1.2419 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6149 0.4295 -2.4161 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 -0.4712 -0.6764 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8493 -1.2330 -1.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 -0.0130 -1.1850 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5552 1.1420 -2.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0967 2.4201 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8307 2.6929 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -1.0171 0.7357 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8080 -2.1348 0.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 -1.4256 1.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 -3.5675 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 -4.3609 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 -4.7823 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3111 -2.5581 2.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 -3.4947 3.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -1.1790 3.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7299 -2.2603 2.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 -1.7117 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 1.8921 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0898 1.7419 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 2.7785 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1144 2.9428 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7122 2.3248 -2.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7652 1.5057 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0840 0.8657 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6356 3.8442 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4085 4.8267 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6171 3.9866 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6400 -1.2527 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8349 -3.7484 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 -3.4710 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 0.2640 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 1.3894 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 0.5226 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -1.2759 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7821 -0.1531 -3.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1915 -0.1518 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 1.2412 -2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 0.9977 -3.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0217 2.4191 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2393 3.2942 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1354 2.9508 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4217 1.7916 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5881 3.5062 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 -0.2795 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6848 -1.8452 1.1457 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 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 9 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 16 19 2 0 19 20 1 0 4 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 6 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 25 31 1 0 31 32 1 0 31 33 1 0 19 7 1 0 33 21 1 0 27 25 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 0 2 38 1 0 3 39 1 0 3 40 1 0 4 41 1 6 8 42 1 0 10 43 1 0 10 44 1 0 11 45 1 6 12 46 1 0 12 47 1 0 12 48 1 0 13 49 1 0 13 50 1 0 13 51 1 0 15 52 1 0 17 53 1 0 20 54 1 0 21 55 1 1 22 56 1 0 22 57 1 0 23 58 1 6 24 59 1 0 27 60 1 1 28 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 1 32 69 1 0 M END 3D SDF for NP0003404 (Luminacin F)Mrv1652306242117473D 69 71 0 0 0 0 999 V2000 1.4088 -3.9211 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 -2.9184 2.6801 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2712 -1.8556 2.4849 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4055 -1.0175 1.2628 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6520 -0.0107 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 1.1878 1.3584 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 -0.2098 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 0.8902 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2341 0.8272 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0782 2.0477 0.4929 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1373 2.6509 -0.8728 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7065 1.7481 -1.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0121 3.9144 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7620 -0.4446 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0991 -0.4975 -0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9784 -1.5733 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4853 -2.8947 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6691 -3.0922 -0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6128 -1.4211 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 -2.5356 0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -0.4140 1.0576 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8253 0.4162 -0.2046 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6899 -0.2598 -1.2419 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6149 0.4295 -2.4161 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 -0.4712 -0.6764 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8493 -1.2330 -1.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 -0.0130 -1.1850 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5552 1.1420 -2.0930 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0967 2.4201 -1.4613 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8307 2.6929 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -1.0171 0.7357 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8080 -2.1348 0.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 -1.4256 1.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 -3.5675 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 -4.3609 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 -4.7823 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3111 -2.5581 2.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 -3.4947 3.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -1.1790 3.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7299 -2.2603 2.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 -1.7117 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 1.8921 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0898 1.7419 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 2.7785 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1144 2.9428 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7122 2.3248 -2.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7652 1.5057 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0840 0.8657 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6356 3.8442 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4085 4.8267 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6171 3.9866 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6400 -1.2527 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8349 -3.7484 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 -3.4710 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 0.2640 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 1.3894 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 0.5226 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -1.2759 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7821 -0.1531 -3.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1915 -0.1518 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 1.2412 -2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 0.9977 -3.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0217 2.4191 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2393 3.2942 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1354 2.9508 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4217 1.7916 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5881 3.5062 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 -0.2795 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6848 -1.8452 1.1457 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 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 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 11 12 1 0 0 0 0 11 13 1 0 0 0 0 9 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 19 7 1 0 0 0 0 33 21 1 0 0 0 0 27 25 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 6 0 0 0 8 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 6 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 15 52 1 0 0 0 0 17 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 1 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 6 0 0 0 24 59 1 0 0 0 0 27 60 1 1 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 1 0 0 0 32 69 1 0 0 0 0 M END > <DATABASE_ID> NP0003404 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(C([H])=O)C(O[H])=C(C([H])=C1C(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])O[C@@]([H])(O[H])[C@@]2(O[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C25H36O8/c1-5-7-15(18-11-19(27)25(24(31)32-18)20(33-25)8-6-2)22(29)16-10-14(9-13(3)4)21(28)17(12-26)23(16)30/h10,12-13,15,18-20,24,27-28,30-31H,5-9,11H2,1-4H3/t15-,18+,19-,20+,24-,25-/m1/s1 > <INCHI_KEY> WKPAVBSEDKWLQT-BXWWUWCWSA-N > <FORMULA> C25H36O8 > <MOLECULAR_WEIGHT> 464.555 > <EXACT_MASS> 464.241018119 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 69 > <JCHEM_AVERAGE_POLARIZABILITY> 50.2352066153637 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-[(2R)-2-[(2S,3R,4R,6S,8R)-4,8-dihydroxy-2-propyl-1,5-dioxaspiro[2.5]octan-6-yl]pentanoyl]-2,6-dihydroxy-5-(2-methylpropyl)benzaldehyde > <ALOGPS_LOGP> 2.94 > <JCHEM_LOGP> 5.873202052666667 > <ALOGPS_LOGS> -3.17 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.045874738008532 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.117465568576479 > <JCHEM_PKA_STRONGEST_BASIC> -3.3808587574946127 > <JCHEM_POLAR_SURFACE_AREA> 136.82 > <JCHEM_REFRACTIVITY> 122.46479999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.18e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-[(2R)-2-[(2S,3R,4R,6S,8R)-4,8-dihydroxy-2-propyl-1,5-dioxaspiro[2.5]octan-6-yl]pentanoyl]-2,6-dihydroxy-5-(2-methylpropyl)benzaldehyde > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003404 (Luminacin F)RDKit 3D 69 71 0 0 0 0 0 0 0 0999 V2000 1.4088 -3.9211 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 -2.9184 2.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 -1.8556 2.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4055 -1.0175 1.2628 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6520 -0.0107 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 1.1878 1.3584 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 -0.2098 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 0.8902 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2341 0.8272 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0782 2.0477 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1373 2.6509 -0.8728 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7065 1.7481 -1.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0121 3.9144 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7620 -0.4446 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0991 -0.4975 -0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9784 -1.5733 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4853 -2.8947 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6691 -3.0922 -0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6128 -1.4211 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 -2.5356 0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -0.4140 1.0576 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8253 0.4162 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 -0.2598 -1.2419 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6149 0.4295 -2.4161 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 -0.4712 -0.6764 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8493 -1.2330 -1.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 -0.0130 -1.1850 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5552 1.1420 -2.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0967 2.4201 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8307 2.6929 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -1.0171 0.7357 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8080 -2.1348 0.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 -1.4256 1.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 -3.5675 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 -4.3609 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 -4.7823 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3111 -2.5581 2.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 -3.4947 3.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -1.1790 3.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7299 -2.2603 2.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 -1.7117 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 1.8921 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0898 1.7419 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 2.7785 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1144 2.9428 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7122 2.3248 -2.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7652 1.5057 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0840 0.8657 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6356 3.8442 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4085 4.8267 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6171 3.9866 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6400 -1.2527 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8349 -3.7484 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 -3.4710 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 0.2640 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 1.3894 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 0.5226 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -1.2759 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7821 -0.1531 -3.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1915 -0.1518 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 1.2412 -2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 0.9977 -3.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0217 2.4191 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2393 3.2942 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1354 2.9508 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4217 1.7916 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5881 3.5062 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 -0.2795 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6848 -1.8452 1.1457 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 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 9 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 16 19 2 0 19 20 1 0 4 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 6 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 25 31 1 0 31 32 1 0 31 33 1 0 19 7 1 0 33 21 1 0 27 25 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 0 2 38 1 0 3 39 1 0 3 40 1 0 4 41 1 6 8 42 1 0 10 43 1 0 10 44 1 0 11 45 1 6 12 46 1 0 12 47 1 0 12 48 1 0 13 49 1 0 13 50 1 0 13 51 1 0 15 52 1 0 17 53 1 0 20 54 1 0 21 55 1 1 22 56 1 0 22 57 1 0 23 58 1 6 24 59 1 0 27 60 1 1 28 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 1 32 69 1 0 M END PDB for NP0003404 (Luminacin F)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 1.409 -3.921 1.583 0.00 0.00 C+0 HETATM 2 C UNK 0 1.314 -2.918 2.680 0.00 0.00 C+0 HETATM 3 C UNK 0 0.271 -1.856 2.485 0.00 0.00 C+0 HETATM 4 C UNK 0 0.406 -1.018 1.263 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.652 -0.011 1.122 0.00 0.00 C+0 HETATM 6 O UNK 0 -0.279 1.188 1.358 0.00 0.00 O+0 HETATM 7 C UNK 0 -2.047 -0.210 0.765 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.892 0.890 0.786 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.234 0.827 0.504 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.078 2.048 0.493 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.137 2.651 -0.873 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.707 1.748 -1.922 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.012 3.914 -0.869 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.762 -0.445 0.178 0.00 0.00 C+0 HETATM 15 O UNK 0 -6.099 -0.498 -0.092 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.978 -1.573 0.137 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.485 -2.895 -0.199 0.00 0.00 C+0 HETATM 18 O UNK 0 -5.669 -3.092 -0.475 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.613 -1.421 0.438 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.837 -2.536 0.393 0.00 0.00 O+0 HETATM 21 C UNK 0 1.782 -0.414 1.058 0.00 0.00 C+0 HETATM 22 C UNK 0 1.825 0.416 -0.205 0.00 0.00 C+0 HETATM 23 C UNK 0 2.690 -0.260 -1.242 0.00 0.00 C+0 HETATM 24 O UNK 0 2.615 0.430 -2.416 0.00 0.00 O+0 HETATM 25 C UNK 0 4.052 -0.471 -0.676 0.00 0.00 C+0 HETATM 26 O UNK 0 4.849 -1.233 -1.619 0.00 0.00 O+0 HETATM 27 C UNK 0 5.308 -0.013 -1.185 0.00 0.00 C+0 HETATM 28 C UNK 0 5.555 1.142 -2.093 0.00 0.00 C+0 HETATM 29 C UNK 0 5.097 2.420 -1.461 0.00 0.00 C+0 HETATM 30 C UNK 0 5.831 2.693 -0.154 0.00 0.00 C+0 HETATM 31 C UNK 0 3.988 -1.017 0.736 0.00 0.00 C+0 HETATM 32 O UNK 0 4.808 -2.135 0.790 0.00 0.00 O+0 HETATM 33 O UNK 0 2.705 -1.426 1.067 0.00 0.00 O+0 HETATM 34 H UNK 0 1.059 -3.567 0.590 0.00 0.00 H+0 HETATM 35 H UNK 0 2.447 -4.361 1.501 0.00 0.00 H+0 HETATM 36 H UNK 0 0.753 -4.782 1.824 0.00 0.00 H+0 HETATM 37 H UNK 0 2.311 -2.558 2.947 0.00 0.00 H+0 HETATM 38 H UNK 0 0.976 -3.495 3.615 0.00 0.00 H+0 HETATM 39 H UNK 0 0.427 -1.179 3.419 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.730 -2.260 2.699 0.00 0.00 H+0 HETATM 41 H UNK 0 0.285 -1.712 0.381 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.498 1.892 1.040 0.00 0.00 H+0 HETATM 43 H UNK 0 -6.090 1.742 0.858 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.617 2.779 1.196 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.114 2.943 -1.240 0.00 0.00 H+0 HETATM 46 H UNK 0 -5.712 2.325 -2.917 0.00 0.00 H+0 HETATM 47 H UNK 0 -6.765 1.506 -1.706 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.084 0.866 -2.135 0.00 0.00 H+0 HETATM 49 H UNK 0 -6.636 3.844 0.039 0.00 0.00 H+0 HETATM 50 H UNK 0 -5.409 4.827 -0.777 0.00 0.00 H+0 HETATM 51 H UNK 0 -6.617 3.987 -1.789 0.00 0.00 H+0 HETATM 52 H UNK 0 -6.640 -1.253 -0.330 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.835 -3.748 -0.217 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.010 -3.471 0.192 0.00 0.00 H+0 HETATM 55 H UNK 0 1.990 0.264 1.910 0.00 0.00 H+0 HETATM 56 H UNK 0 2.274 1.389 0.033 0.00 0.00 H+0 HETATM 57 H UNK 0 0.773 0.523 -0.564 0.00 0.00 H+0 HETATM 58 H UNK 0 2.232 -1.276 -1.446 0.00 0.00 H+0 HETATM 59 H UNK 0 2.782 -0.153 -3.220 0.00 0.00 H+0 HETATM 60 H UNK 0 6.191 -0.152 -0.473 0.00 0.00 H+0 HETATM 61 H UNK 0 6.658 1.241 -2.253 0.00 0.00 H+0 HETATM 62 H UNK 0 5.142 0.998 -3.114 0.00 0.00 H+0 HETATM 63 H UNK 0 4.022 2.419 -1.212 0.00 0.00 H+0 HETATM 64 H UNK 0 5.239 3.294 -2.147 0.00 0.00 H+0 HETATM 65 H UNK 0 5.135 2.951 0.671 0.00 0.00 H+0 HETATM 66 H UNK 0 6.422 1.792 0.098 0.00 0.00 H+0 HETATM 67 H UNK 0 6.588 3.506 -0.316 0.00 0.00 H+0 HETATM 68 H UNK 0 4.345 -0.280 1.461 0.00 0.00 H+0 HETATM 69 H UNK 0 5.685 -1.845 1.146 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 1 3 37 38 CONECT 3 2 4 39 40 CONECT 4 3 5 21 41 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 19 CONECT 8 7 9 42 CONECT 9 8 10 14 CONECT 10 9 11 43 44 CONECT 11 10 12 13 45 CONECT 12 11 46 47 48 CONECT 13 11 49 50 51 CONECT 14 9 15 16 CONECT 15 14 52 CONECT 16 14 17 19 CONECT 17 16 18 53 CONECT 18 17 CONECT 19 16 20 7 CONECT 20 19 54 CONECT 21 4 22 33 55 CONECT 22 21 23 56 57 CONECT 23 22 24 25 58 CONECT 24 23 59 CONECT 25 23 26 31 27 CONECT 26 25 27 CONECT 27 26 28 25 60 CONECT 28 27 29 61 62 CONECT 29 28 30 63 64 CONECT 30 29 65 66 67 CONECT 31 25 32 33 68 CONECT 32 31 69 CONECT 33 31 21 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 2 CONECT 38 2 CONECT 39 3 CONECT 40 3 CONECT 41 4 CONECT 42 8 CONECT 43 10 CONECT 44 10 CONECT 45 11 CONECT 46 12 CONECT 47 12 CONECT 48 12 CONECT 49 13 CONECT 50 13 CONECT 51 13 CONECT 52 15 CONECT 53 17 CONECT 54 20 CONECT 55 21 CONECT 56 22 CONECT 57 22 CONECT 58 23 CONECT 59 24 CONECT 60 27 CONECT 61 28 CONECT 62 28 CONECT 63 29 CONECT 64 29 CONECT 65 30 CONECT 66 30 CONECT 67 30 CONECT 68 31 CONECT 69 32 MASTER 0 0 0 0 0 0 0 0 69 0 142 0 END SMILES for NP0003404 (Luminacin F)[H]OC1=C(C([H])=O)C(O[H])=C(C([H])=C1C(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])O[C@@]([H])(O[H])[C@@]2(O[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0003404 (Luminacin F)InChI=1S/C25H36O8/c1-5-7-15(18-11-19(27)25(24(31)32-18)20(33-25)8-6-2)22(29)16-10-14(9-13(3)4)21(28)17(12-26)23(16)30/h10,12-13,15,18-20,24,27-28,30-31H,5-9,11H2,1-4H3/t15-,18+,19-,20+,24-,25-/m1/s1 3D Structure for NP0003404 (Luminacin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C25H36O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 464.5550 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 464.24102 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-[(2R)-2-[(2S,3R,4R,6S,8R)-4,8-dihydroxy-2-propyl-1,5-dioxaspiro[2.5]octan-6-yl]pentanoyl]-2,6-dihydroxy-5-(2-methylpropyl)benzaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-[(2R)-2-[(2S,3R,4R,6S,8R)-4,8-dihydroxy-2-propyl-1,5-dioxaspiro[2.5]octan-6-yl]pentanoyl]-2,6-dihydroxy-5-(2-methylpropyl)benzaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCC(C1C[C@@H](O)C2(O[C@H]2CCC)[C@H](O)O1)C(=O)C1=CC(CC(C)C)=C(O)C(C=O)=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C25H36O8/c1-5-7-15(18-11-19(27)25(24(31)32-18)20(33-25)8-6-2)22(29)16-10-14(9-13(3)4)21(28)17(12-26)23(16)30/h10,12-13,15,18-20,24,27-28,30-31H,5-9,11H2,1-4H3/t15?,18?,19-,20+,24-,25?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WKPAVBSEDKWLQT-BXWWUWCWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Species Where Detected |
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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 | NPA008759 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78443737 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585545 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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