Showing NP-Card for Palustrisolide G (NP0018024)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:38:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:27:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018024 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Palustrisolide G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Palustrisolide G is found in Fomitopsis palustris. It was first documented in 2018 (PMID: 29715599). Based on a literature review very few articles have been published on (2S,5R,7R,11R,14R,15R)-14-[(2R)-1-[(2R)-3,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(10),16-dien-5-yl 1-methyl (3S)-3-hydroxy-3-methylpentanedioate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0018024 (Palustrisolide G)Mrv1652307042107383D 100104 0 0 0 0 999 V2000 10.4674 3.1245 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0849 1.7538 1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7621 1.3849 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9582 2.3320 0.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2613 -0.0126 0.9726 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0322 -0.5670 -0.4185 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3366 -0.5465 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1502 0.3054 -1.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3845 -1.9137 -0.4304 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0477 -1.9016 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9110 -2.1385 1.4683 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9064 -1.6338 -0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 -1.5937 0.0210 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6464 -2.5179 -0.6419 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3340 -2.5087 0.0941 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9771 -1.1746 0.6920 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3308 -1.1374 2.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -0.9468 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 0.0846 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 1.3150 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 2.2928 -0.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 1.2758 0.3346 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6683 -0.1015 -0.0858 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1452 -0.1418 -0.1068 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8062 0.7219 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6161 0.3234 -1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 -0.1830 -0.6705 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3536 -1.4303 -1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 0.9333 -1.3644 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4276 0.3885 -1.4416 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5696 -0.5547 -0.2543 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8421 -0.3522 0.5162 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8189 -1.3679 1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1004 -0.6256 -0.1965 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5617 0.1193 -1.3840 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8039 -0.5850 -1.7589 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8502 0.2742 -1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0419 -0.0419 -2.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3644 1.5647 -1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2471 2.7800 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0508 1.4855 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2875 2.6875 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2986 -0.4225 0.4978 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2858 0.8022 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 -1.5485 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -1.7954 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6511 3.3291 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3427 3.3670 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5778 3.7373 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0330 -0.5818 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 0.0042 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5568 -1.5446 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3788 0.2766 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2113 -0.3589 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6127 0.7815 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -2.2824 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0942 -2.6159 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 -1.8409 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0587 -3.5579 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4574 -2.2815 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 -3.3281 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 -2.7862 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7209 -2.1441 2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 -0.3641 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4390 -0.9680 2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 1.3043 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 2.0841 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3053 -0.2244 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 1.4797 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3004 0.1069 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 1.2659 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 -0.4212 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 1.2589 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 0.5045 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 -1.6645 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8574 -1.2888 -2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 -2.3104 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6409 1.0944 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0489 1.8484 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1163 1.2251 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 -0.1924 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6040 -1.6212 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8820 0.6333 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8938 -1.3313 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6557 -2.3795 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1992 -1.0278 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1002 -1.7601 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9822 -0.5788 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9105 0.1138 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3030 2.4918 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0679 3.4227 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9808 3.3788 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7417 3.0626 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5197 2.5516 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9426 3.5440 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0753 1.5180 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 1.2976 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 0.4530 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 -2.2404 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0996 -2.6461 1.8676 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 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 6 0 0 0 6 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 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 19 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 31 43 1 0 0 0 0 43 44 1 1 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 24 13 1 0 0 0 0 43 27 1 0 0 0 0 23 16 1 0 0 0 0 41 35 1 0 0 0 0 46 18 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 7 54 1 0 0 0 0 8 55 1 0 0 0 0 9 56 1 0 0 0 0 9 57 1 0 0 0 0 13 58 1 1 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 15 61 1 0 0 0 0 15 62 1 0 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 17 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 6 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 31 82 1 6 0 0 0 32 83 1 1 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 34 87 1 0 0 0 0 34 88 1 0 0 0 0 35 89 1 6 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 45 99 1 0 0 0 0 46100 1 0 0 0 0 M END 3D MOL for NP0018024 (Palustrisolide G)RDKit 3D 100104 0 0 0 0 0 0 0 0999 V2000 10.4674 3.1245 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0849 1.7538 1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7621 1.3849 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9582 2.3320 0.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2613 -0.0126 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0322 -0.5670 -0.4185 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3366 -0.5465 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1502 0.3054 -1.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3845 -1.9137 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0477 -1.9016 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9110 -2.1385 1.4683 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9064 -1.6338 -0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 -1.5937 0.0210 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6464 -2.5179 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -2.5087 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 -1.1746 0.6920 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3308 -1.1374 2.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -0.9468 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 0.0846 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 1.3150 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 2.2928 -0.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 1.2758 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -0.1015 -0.0858 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1452 -0.1418 -0.1068 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8062 0.7219 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6161 0.3234 -1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 -0.1830 -0.6705 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3536 -1.4303 -1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 0.9333 -1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 0.3885 -1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5696 -0.5547 -0.2543 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8421 -0.3522 0.5162 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8189 -1.3679 1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1004 -0.6256 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5617 0.1193 -1.3840 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8039 -0.5850 -1.7589 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8502 0.2742 -1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0419 -0.0419 -2.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3644 1.5647 -1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2471 2.7800 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0508 1.4855 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2875 2.6875 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2986 -0.4225 0.4978 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2858 0.8022 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 -1.5485 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -1.7954 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6511 3.3291 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3427 3.3670 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5778 3.7373 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0330 -0.5818 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 0.0042 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5568 -1.5446 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3788 0.2766 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2113 -0.3589 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6127 0.7815 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -2.2824 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0942 -2.6159 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 -1.8409 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0587 -3.5579 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4574 -2.2815 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 -3.3281 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 -2.7862 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7209 -2.1441 2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 -0.3641 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4390 -0.9680 2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 1.3043 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 2.0841 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3053 -0.2244 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 1.4797 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3004 0.1069 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 1.2659 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 -0.4212 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 1.2589 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 0.5045 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 -1.6645 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8574 -1.2888 -2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 -2.3104 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6409 1.0944 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0489 1.8484 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1163 1.2251 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 -0.1924 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6040 -1.6212 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8820 0.6333 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8938 -1.3313 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6557 -2.3795 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1992 -1.0278 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1002 -1.7601 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9822 -0.5788 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9105 0.1138 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3030 2.4918 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0679 3.4227 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9808 3.3788 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7417 3.0626 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5197 2.5516 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9426 3.5440 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0753 1.5180 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 1.2976 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 0.4530 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 -2.2404 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0996 -2.6461 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 6 8 1 6 6 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 1 24 26 1 0 19 27 1 0 27 28 1 6 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 39 41 2 0 41 42 1 0 31 43 1 0 43 44 1 1 43 45 1 0 45 46 2 0 24 13 1 0 43 27 1 0 23 16 1 0 41 35 1 0 46 18 1 0 1 47 1 0 1 48 1 0 1 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 7 53 1 0 7 54 1 0 8 55 1 0 9 56 1 0 9 57 1 0 13 58 1 1 14 59 1 0 14 60 1 0 15 61 1 0 15 62 1 0 17 63 1 0 17 64 1 0 17 65 1 0 22 66 1 0 22 67 1 0 23 68 1 6 25 69 1 0 25 70 1 0 25 71 1 0 26 72 1 0 26 73 1 0 26 74 1 0 28 75 1 0 28 76 1 0 28 77 1 0 29 78 1 0 29 79 1 0 30 80 1 0 30 81 1 0 31 82 1 6 32 83 1 1 33 84 1 0 33 85 1 0 33 86 1 0 34 87 1 0 34 88 1 0 35 89 1 6 40 90 1 0 40 91 1 0 40 92 1 0 42 93 1 0 42 94 1 0 42 95 1 0 44 96 1 0 44 97 1 0 44 98 1 0 45 99 1 0 46100 1 0 M END 3D SDF for NP0018024 (Palustrisolide G)Mrv1652307042107383D 100104 0 0 0 0 999 V2000 10.4674 3.1245 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0849 1.7538 1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7621 1.3849 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9582 2.3320 0.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2613 -0.0126 0.9726 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0322 -0.5670 -0.4185 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3366 -0.5465 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1502 0.3054 -1.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3845 -1.9137 -0.4304 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0477 -1.9016 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9110 -2.1385 1.4683 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9064 -1.6338 -0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 -1.5937 0.0210 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6464 -2.5179 -0.6419 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3340 -2.5087 0.0941 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9771 -1.1746 0.6920 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3308 -1.1374 2.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -0.9468 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 0.0846 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 1.3150 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 2.2928 -0.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 1.2758 0.3346 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6683 -0.1015 -0.0858 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1452 -0.1418 -0.1068 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8062 0.7219 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6161 0.3234 -1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 -0.1830 -0.6705 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3536 -1.4303 -1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 0.9333 -1.3644 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4276 0.3885 -1.4416 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5696 -0.5547 -0.2543 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8421 -0.3522 0.5162 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8189 -1.3679 1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1004 -0.6256 -0.1965 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5617 0.1193 -1.3840 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8039 -0.5850 -1.7589 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8502 0.2742 -1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0419 -0.0419 -2.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3644 1.5647 -1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2471 2.7800 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0508 1.4855 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2875 2.6875 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2986 -0.4225 0.4978 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2858 0.8022 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 -1.5485 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -1.7954 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6511 3.3291 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3427 3.3670 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5778 3.7373 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0330 -0.5818 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 0.0042 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5568 -1.5446 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3788 0.2766 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2113 -0.3589 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6127 0.7815 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -2.2824 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0942 -2.6159 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 -1.8409 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0587 -3.5579 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4574 -2.2815 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 -3.3281 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 -2.7862 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7209 -2.1441 2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 -0.3641 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4390 -0.9680 2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 1.3043 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 2.0841 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3053 -0.2244 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 1.4797 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3004 0.1069 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 1.2659 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 -0.4212 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 1.2589 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 0.5045 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 -1.6645 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8574 -1.2888 -2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 -2.3104 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6409 1.0944 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0489 1.8484 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1163 1.2251 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 -0.1924 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6040 -1.6212 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8820 0.6333 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8938 -1.3313 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6557 -2.3795 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1992 -1.0278 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1002 -1.7601 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9822 -0.5788 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9105 0.1138 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3030 2.4918 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0679 3.4227 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9808 3.3788 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7417 3.0626 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5197 2.5516 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9426 3.5440 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0753 1.5180 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 1.2976 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 0.4530 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 -2.2404 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0996 -2.6461 1.8676 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 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 6 0 0 0 6 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 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 19 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 31 43 1 0 0 0 0 43 44 1 1 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 24 13 1 0 0 0 0 43 27 1 0 0 0 0 23 16 1 0 0 0 0 41 35 1 0 0 0 0 46 18 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 7 54 1 0 0 0 0 8 55 1 0 0 0 0 9 56 1 0 0 0 0 9 57 1 0 0 0 0 13 58 1 1 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 15 61 1 0 0 0 0 15 62 1 0 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 17 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 6 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 31 82 1 6 0 0 0 32 83 1 1 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 34 87 1 0 0 0 0 34 88 1 0 0 0 0 35 89 1 6 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 45 99 1 0 0 0 0 46100 1 0 0 0 0 M END > <DATABASE_ID> NP0018024 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@](C([H])([H])[H])(C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C(=O)O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C(=O)C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])OC(=O)C(=C2C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])=C3[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C38H54O8/c1-21(17-27-22(2)23(3)33(42)45-27)24-11-16-38(9)32-25(12-15-37(24,38)8)36(7)14-13-29(34(4,5)28(36)18-26(32)39)46-31(41)20-35(6,43)19-30(40)44-10/h12,15,21,24,27-29,43H,11,13-14,16-20H2,1-10H3/t21-,24-,27-,28+,29-,35+,36-,37-,38+/m1/s1 > <INCHI_KEY> PSXJMKVNDMXDEM-NNNSZHMUSA-N > <FORMULA> C38H54O8 > <MOLECULAR_WEIGHT> 638.842 > <EXACT_MASS> 638.381868699 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 100 > <JCHEM_AVERAGE_POLARIZABILITY> 71.03072513463013 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5R,7R,11R,14R,15R)-14-[(2R)-1-[(2R)-3,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),16-dien-5-yl 1-methyl (3S)-3-hydroxy-3-methylpentanedioate > <ALOGPS_LOGP> 5.77 > <JCHEM_LOGP> 5.841638704333334 > <ALOGPS_LOGS> -6.00 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.580221246812751 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.629638420884454 > <JCHEM_PKA_STRONGEST_BASIC> -3.0085546789253765 > <JCHEM_POLAR_SURFACE_AREA> 116.20000000000002 > <JCHEM_REFRACTIVITY> 175.79160000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.33e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5R,7R,11R,14R,15R)-14-[(2R)-1-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]propan-2-yl]-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),16-dien-5-yl 1-methyl (3S)-3-hydroxy-3-methylpentanedioate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0018024 (Palustrisolide G)RDKit 3D 100104 0 0 0 0 0 0 0 0999 V2000 10.4674 3.1245 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0849 1.7538 1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7621 1.3849 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9582 2.3320 0.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2613 -0.0126 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0322 -0.5670 -0.4185 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3366 -0.5465 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1502 0.3054 -1.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3845 -1.9137 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0477 -1.9016 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9110 -2.1385 1.4683 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9064 -1.6338 -0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 -1.5937 0.0210 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6464 -2.5179 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -2.5087 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 -1.1746 0.6920 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3308 -1.1374 2.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -0.9468 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 0.0846 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 1.3150 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 2.2928 -0.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 1.2758 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -0.1015 -0.0858 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1452 -0.1418 -0.1068 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8062 0.7219 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6161 0.3234 -1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 -0.1830 -0.6705 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3536 -1.4303 -1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 0.9333 -1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 0.3885 -1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5696 -0.5547 -0.2543 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8421 -0.3522 0.5162 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8189 -1.3679 1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1004 -0.6256 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5617 0.1193 -1.3840 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8039 -0.5850 -1.7589 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8502 0.2742 -1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0419 -0.0419 -2.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3644 1.5647 -1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2471 2.7800 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0508 1.4855 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2875 2.6875 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2986 -0.4225 0.4978 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2858 0.8022 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 -1.5485 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -1.7954 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6511 3.3291 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3427 3.3670 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5778 3.7373 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0330 -0.5818 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 0.0042 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5568 -1.5446 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3788 0.2766 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2113 -0.3589 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6127 0.7815 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -2.2824 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0942 -2.6159 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 -1.8409 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0587 -3.5579 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4574 -2.2815 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 -3.3281 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 -2.7862 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7209 -2.1441 2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 -0.3641 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4390 -0.9680 2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 1.3043 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 2.0841 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3053 -0.2244 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 1.4797 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3004 0.1069 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 1.2659 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 -0.4212 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 1.2589 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 0.5045 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 -1.6645 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8574 -1.2888 -2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 -2.3104 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6409 1.0944 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0489 1.8484 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1163 1.2251 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 -0.1924 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6040 -1.6212 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8820 0.6333 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8938 -1.3313 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6557 -2.3795 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1992 -1.0278 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1002 -1.7601 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9822 -0.5788 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9105 0.1138 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3030 2.4918 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0679 3.4227 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9808 3.3788 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7417 3.0626 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5197 2.5516 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9426 3.5440 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0753 1.5180 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 1.2976 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 0.4530 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 -2.2404 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0996 -2.6461 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 6 8 1 6 6 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 1 24 26 1 0 19 27 1 0 27 28 1 6 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 39 41 2 0 41 42 1 0 31 43 1 0 43 44 1 1 43 45 1 0 45 46 2 0 24 13 1 0 43 27 1 0 23 16 1 0 41 35 1 0 46 18 1 0 1 47 1 0 1 48 1 0 1 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 7 53 1 0 7 54 1 0 8 55 1 0 9 56 1 0 9 57 1 0 13 58 1 1 14 59 1 0 14 60 1 0 15 61 1 0 15 62 1 0 17 63 1 0 17 64 1 0 17 65 1 0 22 66 1 0 22 67 1 0 23 68 1 6 25 69 1 0 25 70 1 0 25 71 1 0 26 72 1 0 26 73 1 0 26 74 1 0 28 75 1 0 28 76 1 0 28 77 1 0 29 78 1 0 29 79 1 0 30 80 1 0 30 81 1 0 31 82 1 6 32 83 1 1 33 84 1 0 33 85 1 0 33 86 1 0 34 87 1 0 34 88 1 0 35 89 1 6 40 90 1 0 40 91 1 0 40 92 1 0 42 93 1 0 42 94 1 0 42 95 1 0 44 96 1 0 44 97 1 0 44 98 1 0 45 99 1 0 46100 1 0 M END PDB for NP0018024 (Palustrisolide G)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 10.467 3.124 0.861 0.00 0.00 C+0 HETATM 2 O UNK 0 10.085 1.754 1.018 0.00 0.00 O+0 HETATM 3 C UNK 0 8.762 1.385 0.835 0.00 0.00 C+0 HETATM 4 O UNK 0 7.958 2.332 0.529 0.00 0.00 O+0 HETATM 5 C UNK 0 8.261 -0.013 0.973 0.00 0.00 C+0 HETATM 6 C UNK 0 8.032 -0.567 -0.419 0.00 0.00 C+0 HETATM 7 C UNK 0 9.337 -0.547 -1.153 0.00 0.00 C+0 HETATM 8 O UNK 0 7.150 0.305 -1.093 0.00 0.00 O+0 HETATM 9 C UNK 0 7.385 -1.914 -0.430 0.00 0.00 C+0 HETATM 10 C UNK 0 6.048 -1.902 0.230 0.00 0.00 C+0 HETATM 11 O UNK 0 5.911 -2.139 1.468 0.00 0.00 O+0 HETATM 12 O UNK 0 4.906 -1.634 -0.476 0.00 0.00 O+0 HETATM 13 C UNK 0 3.598 -1.594 0.021 0.00 0.00 C+0 HETATM 14 C UNK 0 2.646 -2.518 -0.642 0.00 0.00 C+0 HETATM 15 C UNK 0 1.334 -2.509 0.094 0.00 0.00 C+0 HETATM 16 C UNK 0 0.977 -1.175 0.692 0.00 0.00 C+0 HETATM 17 C UNK 0 1.331 -1.137 2.168 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.496 -0.947 0.614 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.014 0.085 -0.083 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.261 1.315 -0.216 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.790 2.293 -0.757 0.00 0.00 O+0 HETATM 22 C UNK 0 1.130 1.276 0.335 0.00 0.00 C+0 HETATM 23 C UNK 0 1.668 -0.102 -0.086 0.00 0.00 C+0 HETATM 24 C UNK 0 3.145 -0.142 -0.107 0.00 0.00 C+0 HETATM 25 C UNK 0 3.806 0.722 0.926 0.00 0.00 C+0 HETATM 26 C UNK 0 3.616 0.323 -1.489 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.317 -0.183 -0.671 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.354 -1.430 -1.532 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.976 0.933 -1.364 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.428 0.389 -1.442 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.570 -0.555 -0.254 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.842 -0.352 0.516 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.819 -1.368 1.698 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.100 -0.626 -0.197 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.562 0.119 -1.384 0.00 0.00 C+0 HETATM 36 O UNK 0 -8.804 -0.585 -1.759 0.00 0.00 O+0 HETATM 37 C UNK 0 -9.850 0.274 -1.748 0.00 0.00 C+0 HETATM 38 O UNK 0 -11.042 -0.042 -2.027 0.00 0.00 O+0 HETATM 39 C UNK 0 -9.364 1.565 -1.376 0.00 0.00 C+0 HETATM 40 C UNK 0 -10.247 2.780 -1.255 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.051 1.486 -1.166 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.287 2.688 -0.786 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.299 -0.423 0.498 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.286 0.802 1.407 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.784 -1.549 1.241 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.478 -1.795 1.302 0.00 0.00 C+0 HETATM 47 H UNK 0 10.651 3.329 -0.196 0.00 0.00 H+0 HETATM 48 H UNK 0 11.343 3.367 1.493 0.00 0.00 H+0 HETATM 49 H UNK 0 9.578 3.737 1.178 0.00 0.00 H+0 HETATM 50 H UNK 0 9.033 -0.582 1.513 0.00 0.00 H+0 HETATM 51 H UNK 0 7.276 0.004 1.485 0.00 0.00 H+0 HETATM 52 H UNK 0 9.557 -1.545 -1.632 0.00 0.00 H+0 HETATM 53 H UNK 0 9.379 0.277 -1.906 0.00 0.00 H+0 HETATM 54 H UNK 0 10.211 -0.359 -0.482 0.00 0.00 H+0 HETATM 55 H UNK 0 7.613 0.782 -1.807 0.00 0.00 H+0 HETATM 56 H UNK 0 7.287 -2.282 -1.465 0.00 0.00 H+0 HETATM 57 H UNK 0 8.094 -2.616 0.098 0.00 0.00 H+0 HETATM 58 H UNK 0 3.647 -1.841 1.101 0.00 0.00 H+0 HETATM 59 H UNK 0 3.059 -3.558 -0.534 0.00 0.00 H+0 HETATM 60 H UNK 0 2.457 -2.281 -1.710 0.00 0.00 H+0 HETATM 61 H UNK 0 1.303 -3.328 0.862 0.00 0.00 H+0 HETATM 62 H UNK 0 0.540 -2.786 -0.637 0.00 0.00 H+0 HETATM 63 H UNK 0 1.721 -2.144 2.498 0.00 0.00 H+0 HETATM 64 H UNK 0 2.051 -0.364 2.427 0.00 0.00 H+0 HETATM 65 H UNK 0 0.439 -0.968 2.803 0.00 0.00 H+0 HETATM 66 H UNK 0 1.046 1.304 1.441 0.00 0.00 H+0 HETATM 67 H UNK 0 1.758 2.084 -0.054 0.00 0.00 H+0 HETATM 68 H UNK 0 1.305 -0.224 -1.151 0.00 0.00 H+0 HETATM 69 H UNK 0 3.132 1.480 1.338 0.00 0.00 H+0 HETATM 70 H UNK 0 4.300 0.107 1.732 0.00 0.00 H+0 HETATM 71 H UNK 0 4.647 1.266 0.449 0.00 0.00 H+0 HETATM 72 H UNK 0 4.258 -0.421 -1.980 0.00 0.00 H+0 HETATM 73 H UNK 0 4.235 1.259 -1.397 0.00 0.00 H+0 HETATM 74 H UNK 0 2.758 0.504 -2.165 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.264 -1.665 -1.737 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.857 -1.289 -2.486 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.729 -2.310 -0.976 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.641 1.094 -2.389 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.049 1.848 -0.744 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.116 1.225 -1.440 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.547 -0.192 -2.354 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.604 -1.621 -0.624 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.882 0.633 1.029 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.894 -1.331 2.082 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.656 -2.380 1.336 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.199 -1.028 2.512 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.100 -1.760 -0.400 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.982 -0.579 0.543 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.910 0.114 -2.273 0.00 0.00 H+0 HETATM 90 H UNK 0 -11.303 2.492 -1.167 0.00 0.00 H+0 HETATM 91 H UNK 0 -10.068 3.423 -2.155 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.981 3.379 -0.378 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.742 3.063 -1.708 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.520 2.552 -0.035 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.943 3.544 -0.495 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.075 1.518 1.202 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.300 1.298 1.294 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.343 0.453 2.436 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.409 -2.240 1.770 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.100 -2.646 1.868 0.00 0.00 H+0 CONECT 1 2 47 48 49 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 50 51 CONECT 6 5 7 8 9 CONECT 7 6 52 53 54 CONECT 8 6 55 CONECT 9 6 10 56 57 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 24 58 CONECT 14 13 15 59 60 CONECT 15 14 16 61 62 CONECT 16 15 17 18 23 CONECT 17 16 63 64 65 CONECT 18 16 19 46 CONECT 19 18 20 27 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 66 67 CONECT 23 22 24 16 68 CONECT 24 23 25 26 13 CONECT 25 24 69 70 71 CONECT 26 24 72 73 74 CONECT 27 19 28 29 43 CONECT 28 27 75 76 77 CONECT 29 27 30 78 79 CONECT 30 29 31 80 81 CONECT 31 30 32 43 82 CONECT 32 31 33 34 83 CONECT 33 32 84 85 86 CONECT 34 32 35 87 88 CONECT 35 34 36 41 89 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 CONECT 40 39 90 91 92 CONECT 41 39 42 35 CONECT 42 41 93 94 95 CONECT 43 31 44 45 27 CONECT 44 43 96 97 98 CONECT 45 43 46 99 CONECT 46 45 18 100 CONECT 47 1 CONECT 48 1 CONECT 49 1 CONECT 50 5 CONECT 51 5 CONECT 52 7 CONECT 53 7 CONECT 54 7 CONECT 55 8 CONECT 56 9 CONECT 57 9 CONECT 58 13 CONECT 59 14 CONECT 60 14 CONECT 61 15 CONECT 62 15 CONECT 63 17 CONECT 64 17 CONECT 65 17 CONECT 66 22 CONECT 67 22 CONECT 68 23 CONECT 69 25 CONECT 70 25 CONECT 71 25 CONECT 72 26 CONECT 73 26 CONECT 74 26 CONECT 75 28 CONECT 76 28 CONECT 77 28 CONECT 78 29 CONECT 79 29 CONECT 80 30 CONECT 81 30 CONECT 82 31 CONECT 83 32 CONECT 84 33 CONECT 85 33 CONECT 86 33 CONECT 87 34 CONECT 88 34 CONECT 89 35 CONECT 90 40 CONECT 91 40 CONECT 92 40 CONECT 93 42 CONECT 94 42 CONECT 95 42 CONECT 96 44 CONECT 97 44 CONECT 98 44 CONECT 99 45 CONECT 100 46 MASTER 0 0 0 0 0 0 0 0 100 0 208 0 END SMILES for NP0018024 (Palustrisolide G)[H]O[C@@](C([H])([H])[H])(C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C(=O)O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C(=O)C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])OC(=O)C(=C2C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])=C3[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0018024 (Palustrisolide G)InChI=1S/C38H54O8/c1-21(17-27-22(2)23(3)33(42)45-27)24-11-16-38(9)32-25(12-15-37(24,38)8)36(7)14-13-29(34(4,5)28(36)18-26(32)39)46-31(41)20-35(6,43)19-30(40)44-10/h12,15,21,24,27-29,43H,11,13-14,16-20H2,1-10H3/t21-,24-,27-,28+,29-,35+,36-,37-,38+/m1/s1 3D Structure for NP0018024 (Palustrisolide G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C38H54O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 638.8420 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 638.38187 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,5R,7R,11R,14R,15R)-14-[(2R)-1-[(2R)-3,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),16-dien-5-yl 1-methyl (3S)-3-hydroxy-3-methylpentanedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,5R,7R,11R,14R,15R)-14-[(2R)-1-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]propan-2-yl]-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),16-dien-5-yl 1-methyl (3S)-3-hydroxy-3-methylpentanedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)C[C@](C)(O)CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC(=O)C3=C2C=C[C@]2(C)[C@H](CC[C@@]32C)[C@H](C)C[C@H]2OC(=O)C(C)=C2C)C1(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H54O8/c1-21(17-27-22(2)23(3)33(42)45-27)24-11-16-38(9)32-25(12-15-37(24,38)8)36(7)14-13-29(34(4,5)28(36)18-26(32)39)46-31(41)20-35(6,43)19-30(40)44-10/h12,15,21,24,27-29,43H,11,13-14,16-20H2,1-10H3/t21-,24-,27-,28+,29-,35+,36-,37-,38+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PSXJMKVNDMXDEM-NNNSZHMUSA-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 | NPA023724 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442195 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139590977 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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