Showing NP-Card for Verrucarin A (NP0021364)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 06:37:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-03 04:15:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021364 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DOI | https://doi.org/10.57994/0173 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Verrucarin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Verrucarin A is found in Albifimbria verrucaria, Baccharis artemisioides, Baccharis coridifolia, Myrothecium roridum, Myrothecium verrucaria and Unknown-fungus sp. fL-24. It was first documented in 1968 (PMID: 4299889). Based on a literature review very few articles have been published on 3148-09-2. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021364 (Verrucarin A)Mrv1652306242120423D 70 74 0 0 0 0 999 V2000 -5.6888 -2.5306 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2437 -2.2163 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5874 -1.5537 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 -1.3075 -1.0668 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7647 -0.4385 -2.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 0.8765 -1.8808 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7322 1.5781 -1.6642 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3678 1.2013 -0.2676 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2822 2.1944 0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 3.5534 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 4.1212 1.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 4.4776 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2832 4.8424 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 4.4285 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1502 3.4389 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3204 2.5067 -0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3910 2.6325 -1.3096 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 1.4807 -0.9274 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 0.3031 -0.2921 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2518 -0.6624 0.0243 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8064 -2.1033 -0.1640 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7489 -3.0804 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 -2.3382 0.4316 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3889 -3.5884 1.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 -2.4541 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 -2.9943 -1.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2022 -1.9638 -0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -1.5286 0.6294 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7149 -0.8605 0.2839 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7020 -1.3378 1.3278 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3971 -2.6285 0.8556 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6298 0.6505 0.3955 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7188 1.1516 1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 1.1675 -0.5257 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0471 1.3853 -0.2929 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1710 2.4645 -0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2018 -1.8820 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8421 -3.6033 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0868 -2.4484 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 -1.2237 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6208 -2.2795 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6626 1.3632 -2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 1.2209 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 2.6305 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 0.3424 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 4.9369 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 5.6288 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 5.0189 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 3.2593 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 0.5320 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 -0.2431 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0933 -0.4659 -0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 -0.4818 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 -2.2872 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 -4.0801 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6864 -3.2236 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -2.8719 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1526 -1.5475 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 -3.8618 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -2.4460 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 -0.8849 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 -0.5766 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 -1.6298 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 -3.3315 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 -2.9281 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9513 0.3728 2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4756 1.9457 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 1.5068 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5563 1.3323 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7813 1.3386 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 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 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 31 2 1 0 0 0 0 34 36 1 1 0 0 0 29 4 1 0 0 0 0 34 6 1 0 0 0 0 32 8 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 3 40 1 0 0 0 0 4 41 1 6 0 0 0 6 42 1 6 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 6 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 6 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 1 0 0 0 24 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 M END 3D MOL for NP0021364 (Verrucarin A)RDKit 3D 70 74 0 0 0 0 0 0 0 0999 V2000 -5.6888 -2.5306 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2437 -2.2163 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5874 -1.5537 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 -1.3075 -1.0668 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7647 -0.4385 -2.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 0.8765 -1.8808 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7322 1.5781 -1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 1.2013 -0.2676 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2822 2.1944 0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 3.5534 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 4.1212 1.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 4.4776 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2832 4.8424 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 4.4285 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1502 3.4389 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3204 2.5067 -0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3910 2.6325 -1.3096 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 1.4807 -0.9274 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 0.3031 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2518 -0.6624 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8064 -2.1033 -0.1640 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7489 -3.0804 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 -2.3382 0.4316 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3889 -3.5884 1.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 -2.4541 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 -2.9943 -1.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2022 -1.9638 -0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -1.5286 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 -0.8605 0.2839 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7020 -1.3378 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3971 -2.6285 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6298 0.6505 0.3955 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7188 1.1516 1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 1.1675 -0.5257 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0471 1.3853 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 2.4645 -0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2018 -1.8820 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8421 -3.6033 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0868 -2.4484 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 -1.2237 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6208 -2.2795 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6626 1.3632 -2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 1.2209 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 2.6305 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 0.3424 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 4.9369 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 5.6288 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 5.0189 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 3.2593 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 0.5320 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 -0.2431 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0933 -0.4659 -0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 -0.4818 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 -2.2872 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 -4.0801 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6864 -3.2236 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -2.8719 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1526 -1.5475 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 -3.8618 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -2.4460 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 -0.8849 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 -0.5766 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 -1.6298 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 -3.3315 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 -2.9281 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9513 0.3728 2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4756 1.9457 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 1.5068 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5563 1.3323 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7813 1.3386 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 29 28 1 1 29 30 1 0 30 31 1 0 29 32 1 0 32 33 1 1 32 34 1 0 34 35 1 0 35 36 1 0 31 2 1 0 34 36 1 1 29 4 1 0 34 6 1 0 32 8 1 0 1 37 1 0 1 38 1 0 1 39 1 0 3 40 1 0 4 41 1 6 6 42 1 6 7 43 1 0 7 44 1 0 8 45 1 6 12 46 1 0 13 47 1 0 14 48 1 0 15 49 1 0 19 50 1 0 19 51 1 0 20 52 1 0 20 53 1 0 21 54 1 6 22 55 1 0 22 56 1 0 22 57 1 0 23 58 1 1 24 59 1 0 28 60 1 0 28 61 1 0 30 62 1 0 30 63 1 0 31 64 1 0 31 65 1 0 33 66 1 0 33 67 1 0 33 68 1 0 35 69 1 0 35 70 1 0 M END 3D SDF for NP0021364 (Verrucarin A)Mrv1652306242120423D 70 74 0 0 0 0 999 V2000 -5.6888 -2.5306 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2437 -2.2163 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5874 -1.5537 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 -1.3075 -1.0668 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7647 -0.4385 -2.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 0.8765 -1.8808 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7322 1.5781 -1.6642 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3678 1.2013 -0.2676 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2822 2.1944 0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 3.5534 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 4.1212 1.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 4.4776 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2832 4.8424 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 4.4285 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1502 3.4389 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3204 2.5067 -0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3910 2.6325 -1.3096 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 1.4807 -0.9274 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 0.3031 -0.2921 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2518 -0.6624 0.0243 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8064 -2.1033 -0.1640 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7489 -3.0804 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 -2.3382 0.4316 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3889 -3.5884 1.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 -2.4541 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 -2.9943 -1.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2022 -1.9638 -0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -1.5286 0.6294 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7149 -0.8605 0.2839 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7020 -1.3378 1.3278 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3971 -2.6285 0.8556 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6298 0.6505 0.3955 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7188 1.1516 1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 1.1675 -0.5257 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0471 1.3853 -0.2929 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1710 2.4645 -0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2018 -1.8820 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8421 -3.6033 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0868 -2.4484 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 -1.2237 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6208 -2.2795 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6626 1.3632 -2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 1.2209 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 2.6305 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 0.3424 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 4.9369 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 5.6288 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 5.0189 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 3.2593 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 0.5320 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 -0.2431 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0933 -0.4659 -0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 -0.4818 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 -2.2872 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 -4.0801 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6864 -3.2236 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -2.8719 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1526 -1.5475 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 -3.8618 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -2.4460 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 -0.8849 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 -0.5766 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 -1.6298 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 -3.3315 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 -2.9281 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9513 0.3728 2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4756 1.9457 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 1.5068 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5563 1.3323 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7813 1.3386 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 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 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 31 2 1 0 0 0 0 34 36 1 1 0 0 0 29 4 1 0 0 0 0 34 6 1 0 0 0 0 32 8 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 3 40 1 0 0 0 0 4 41 1 6 0 0 0 6 42 1 6 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 6 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 6 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 1 0 0 0 24 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 M END > <DATABASE_ID> NP0021364 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C(=O)OC([H])([H])[C@]23C([H])([H])C([H])([H])C(=C([H])[C@@]2([H])O[C@]2([H])C([H])([H])[C@@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)OC([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@@]21OC1([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4-,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1 > <INCHI_KEY> NLUGUZJQJYVUHS-CFEGEJFQSA-N > <FORMULA> C27H34O9 > <MOLECULAR_WEIGHT> 502.56 > <EXACT_MASS> 502.220282675 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 70 > <JCHEM_AVERAGE_POLARIZABILITY> 51.33024461869343 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1'R,2S,3'R,8'R,12'S,13'R,18'Z,20'Z,24'R,25'S)-12'-hydroxy-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosane]-4',18',20'-triene-11',17',22'-trione > <ALOGPS_LOGP> 2.20 > <JCHEM_LOGP> 2.5549805999999995 > <ALOGPS_LOGS> -4.07 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.477667856598956 > <JCHEM_PKA_STRONGEST_BASIC> -3.902068079523617 > <JCHEM_POLAR_SURFACE_AREA> 120.89 > <JCHEM_REFRACTIVITY> 128.51369999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.28e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1'R,2S,3'R,8'R,12'S,13'R,18'Z,20'Z,24'R,25'S)-12'-hydroxy-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosane]-4',18',20'-triene-11',17',22'-trione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021364 (Verrucarin A)RDKit 3D 70 74 0 0 0 0 0 0 0 0999 V2000 -5.6888 -2.5306 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2437 -2.2163 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5874 -1.5537 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 -1.3075 -1.0668 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7647 -0.4385 -2.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 0.8765 -1.8808 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7322 1.5781 -1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 1.2013 -0.2676 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2822 2.1944 0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 3.5534 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 4.1212 1.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 4.4776 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2832 4.8424 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 4.4285 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1502 3.4389 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3204 2.5067 -0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3910 2.6325 -1.3096 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 1.4807 -0.9274 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 0.3031 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2518 -0.6624 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8064 -2.1033 -0.1640 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7489 -3.0804 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 -2.3382 0.4316 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3889 -3.5884 1.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 -2.4541 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 -2.9943 -1.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2022 -1.9638 -0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -1.5286 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 -0.8605 0.2839 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7020 -1.3378 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3971 -2.6285 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6298 0.6505 0.3955 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7188 1.1516 1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 1.1675 -0.5257 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0471 1.3853 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 2.4645 -0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2018 -1.8820 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8421 -3.6033 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0868 -2.4484 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 -1.2237 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6208 -2.2795 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6626 1.3632 -2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 1.2209 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 2.6305 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 0.3424 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 4.9369 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 5.6288 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 5.0189 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 3.2593 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 0.5320 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 -0.2431 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0933 -0.4659 -0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 -0.4818 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 -2.2872 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 -4.0801 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6864 -3.2236 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -2.8719 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1526 -1.5475 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 -3.8618 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -2.4460 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 -0.8849 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 -0.5766 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 -1.6298 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 -3.3315 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 -2.9281 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9513 0.3728 2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4756 1.9457 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 1.5068 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5563 1.3323 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7813 1.3386 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 29 28 1 1 29 30 1 0 30 31 1 0 29 32 1 0 32 33 1 1 32 34 1 0 34 35 1 0 35 36 1 0 31 2 1 0 34 36 1 1 29 4 1 0 34 6 1 0 32 8 1 0 1 37 1 0 1 38 1 0 1 39 1 0 3 40 1 0 4 41 1 6 6 42 1 6 7 43 1 0 7 44 1 0 8 45 1 6 12 46 1 0 13 47 1 0 14 48 1 0 15 49 1 0 19 50 1 0 19 51 1 0 20 52 1 0 20 53 1 0 21 54 1 6 22 55 1 0 22 56 1 0 22 57 1 0 23 58 1 1 24 59 1 0 28 60 1 0 28 61 1 0 30 62 1 0 30 63 1 0 31 64 1 0 31 65 1 0 33 66 1 0 33 67 1 0 33 68 1 0 35 69 1 0 35 70 1 0 M END PDB for NP0021364 (Verrucarin A)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 -5.689 -2.531 -0.381 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.244 -2.216 -0.316 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.587 -1.554 -1.255 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.146 -1.308 -1.067 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.765 -0.439 -2.086 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.094 0.877 -1.881 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.732 1.578 -1.664 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.368 1.201 -0.268 0.00 0.00 C+0 HETATM 9 O UNK 0 0.282 2.194 0.481 0.00 0.00 O+0 HETATM 10 C UNK 0 0.270 3.553 0.438 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.563 4.121 1.302 0.00 0.00 O+0 HETATM 12 C UNK 0 1.016 4.478 -0.399 0.00 0.00 C+0 HETATM 13 C UNK 0 2.283 4.842 -0.309 0.00 0.00 C+0 HETATM 14 C UNK 0 3.276 4.428 0.636 0.00 0.00 C+0 HETATM 15 C UNK 0 4.150 3.439 0.554 0.00 0.00 C+0 HETATM 16 C UNK 0 4.320 2.507 -0.550 0.00 0.00 C+0 HETATM 17 O UNK 0 5.391 2.632 -1.310 0.00 0.00 O+0 HETATM 18 O UNK 0 3.501 1.481 -0.927 0.00 0.00 O+0 HETATM 19 C UNK 0 3.151 0.303 -0.292 0.00 0.00 C+0 HETATM 20 C UNK 0 4.252 -0.662 0.024 0.00 0.00 C+0 HETATM 21 C UNK 0 3.806 -2.103 -0.164 0.00 0.00 C+0 HETATM 22 C UNK 0 4.749 -3.080 0.463 0.00 0.00 C+0 HETATM 23 C UNK 0 2.425 -2.338 0.432 0.00 0.00 C+0 HETATM 24 O UNK 0 2.389 -3.588 1.092 0.00 0.00 O+0 HETATM 25 C UNK 0 1.471 -2.454 -0.700 0.00 0.00 C+0 HETATM 26 O UNK 0 1.838 -2.994 -1.766 0.00 0.00 O+0 HETATM 27 O UNK 0 0.202 -1.964 -0.550 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.400 -1.529 0.629 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.715 -0.861 0.284 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.702 -1.338 1.328 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.397 -2.628 0.856 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.630 0.651 0.396 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.719 1.152 1.798 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.708 1.167 -0.526 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.047 1.385 -0.293 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.171 2.465 -0.381 0.00 0.00 O+0 HETATM 37 H UNK 0 -6.202 -1.882 -1.087 0.00 0.00 H+0 HETATM 38 H UNK 0 -5.842 -3.603 -0.667 0.00 0.00 H+0 HETATM 39 H UNK 0 -6.087 -2.448 0.663 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.160 -1.224 -2.126 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.621 -2.280 -1.312 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.663 1.363 -2.674 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.019 1.221 -2.435 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.917 2.631 -1.835 0.00 0.00 H+0 HETATM 45 H UNK 0 0.329 0.342 -0.349 0.00 0.00 H+0 HETATM 46 H UNK 0 0.388 4.937 -1.214 0.00 0.00 H+0 HETATM 47 H UNK 0 2.571 5.629 -1.070 0.00 0.00 H+0 HETATM 48 H UNK 0 3.417 5.019 1.597 0.00 0.00 H+0 HETATM 49 H UNK 0 4.879 3.259 1.388 0.00 0.00 H+0 HETATM 50 H UNK 0 2.514 0.532 0.578 0.00 0.00 H+0 HETATM 51 H UNK 0 2.488 -0.243 -1.037 0.00 0.00 H+0 HETATM 52 H UNK 0 5.093 -0.466 -0.671 0.00 0.00 H+0 HETATM 53 H UNK 0 4.603 -0.482 1.067 0.00 0.00 H+0 HETATM 54 H UNK 0 3.805 -2.287 -1.261 0.00 0.00 H+0 HETATM 55 H UNK 0 4.238 -4.080 0.439 0.00 0.00 H+0 HETATM 56 H UNK 0 5.686 -3.224 -0.114 0.00 0.00 H+0 HETATM 57 H UNK 0 4.954 -2.872 1.532 0.00 0.00 H+0 HETATM 58 H UNK 0 2.153 -1.548 1.151 0.00 0.00 H+0 HETATM 59 H UNK 0 1.438 -3.862 1.078 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.583 -2.446 1.239 0.00 0.00 H+0 HETATM 61 H UNK 0 0.235 -0.885 1.271 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.460 -0.577 1.597 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.195 -1.630 2.271 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.611 -3.332 0.589 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.071 -2.928 1.656 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.951 0.373 2.561 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.476 1.946 1.912 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.692 1.507 2.112 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.556 1.332 0.671 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.781 1.339 -1.148 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 31 CONECT 3 2 4 40 CONECT 4 3 5 29 41 CONECT 5 4 6 CONECT 6 5 7 34 42 CONECT 7 6 8 43 44 CONECT 8 7 9 32 45 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 46 CONECT 13 12 14 47 CONECT 14 13 15 48 CONECT 15 14 16 49 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 50 51 CONECT 20 19 21 52 53 CONECT 21 20 22 23 54 CONECT 22 21 55 56 57 CONECT 23 21 24 25 58 CONECT 24 23 59 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 60 61 CONECT 29 28 30 32 4 CONECT 30 29 31 62 63 CONECT 31 30 2 64 65 CONECT 32 29 33 34 8 CONECT 33 32 66 67 68 CONECT 34 32 35 36 6 CONECT 35 34 36 69 70 CONECT 36 35 34 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 3 CONECT 41 4 CONECT 42 6 CONECT 43 7 CONECT 44 7 CONECT 45 8 CONECT 46 12 CONECT 47 13 CONECT 48 14 CONECT 49 15 CONECT 50 19 CONECT 51 19 CONECT 52 20 CONECT 53 20 CONECT 54 21 CONECT 55 22 CONECT 56 22 CONECT 57 22 CONECT 58 23 CONECT 59 24 CONECT 60 28 CONECT 61 28 CONECT 62 30 CONECT 63 30 CONECT 64 31 CONECT 65 31 CONECT 66 33 CONECT 67 33 CONECT 68 33 CONECT 69 35 CONECT 70 35 MASTER 0 0 0 0 0 0 0 0 70 0 148 0 END SMILES for NP0021364 (Verrucarin A)[H]O[C@]1([H])C(=O)OC([H])([H])[C@]23C([H])([H])C([H])([H])C(=C([H])[C@@]2([H])O[C@]2([H])C([H])([H])[C@@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)OC([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@@]21OC1([H])[H])C([H])([H])[H] INCHI for NP0021364 (Verrucarin A)InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4-,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1 3D Structure for NP0021364 (Verrucarin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H34O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 502.5600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 502.22028 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1'R,2S,3'R,8'R,12'S,13'R,18'Z,20'Z,24'R,25'S)-12'-hydroxy-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosane]-4',18',20'-triene-11',17',22'-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1'R,2S,3'R,8'R,12'S,13'R,18'Z,20'Z,24'R,25'S)-12'-hydroxy-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosane]-4',18',20'-triene-11',17',22'-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H]1CCOC(=O)\C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4-,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NLUGUZJQJYVUHS-CFEGEJFQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA021236 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00003200 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 4885477 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 23304727 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|