Showing NP-Card for Palustrisolide E (NP0018022)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:38:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:27:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018022 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Palustrisolide E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Palustrisolide E 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 Palustrisolide E. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0018022 (Palustrisolide E)Mrv1652307042107383D 101105 0 0 0 0 999 V2000 -9.0643 3.2384 1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8822 3.0568 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7892 2.1683 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8570 1.2353 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4938 2.3415 -0.7896 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6239 1.1537 -1.0455 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2420 0.4292 0.1446 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4050 -0.1602 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1901 -0.6010 0.0785 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4238 -1.7737 -0.8359 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0180 -2.3415 -1.1266 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1816 -1.6355 -0.0932 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5383 -2.2787 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 -1.5838 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 -0.4297 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 0.8780 0.0116 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1093 0.7967 0.5059 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1788 0.6703 1.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8064 -0.2394 -0.2626 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6342 0.0836 -1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3091 -0.3906 -0.8555 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2277 -0.5124 -2.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 0.9217 -0.5374 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4093 0.8195 -1.0186 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0939 -0.1780 -0.1165 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4735 -0.2828 -0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4680 0.0728 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1956 0.5330 1.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8904 -0.1031 0.0528 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8789 0.3710 1.0647 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7462 -0.3637 2.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1531 0.0557 0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8468 1.8492 1.2875 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1686 2.5983 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5176 2.0491 -0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0986 4.0079 0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4476 -1.5400 -0.1093 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8652 -2.1516 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 -2.4790 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9841 -1.5605 -0.1936 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4135 -2.7623 -0.9269 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0285 -2.8781 -0.5037 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7891 3.3320 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6403 3.7865 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3881 4.7071 1.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1188 2.3712 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0150 3.2887 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9409 4.1309 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4294 0.5290 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6589 1.7836 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2964 0.6883 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6878 2.9066 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1956 0.5073 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7777 1.5496 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8171 1.2078 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0809 -0.7700 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0104 0.5048 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0429 -0.9460 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1685 -1.0428 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9821 -1.5552 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9843 -2.5970 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9752 -3.4314 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 -2.2110 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 -1.6321 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -3.0476 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4528 -2.9258 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 1.2734 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5707 1.5631 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 1.7819 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8241 1.2471 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 1.1637 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7484 -0.4234 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4881 -0.3167 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 -1.1742 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 -0.7855 -2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 0.5054 -2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 1.6913 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 1.1508 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 1.7861 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 0.5805 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9936 0.2358 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0056 -1.2165 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0466 0.3802 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7569 -0.4980 2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3426 -1.3722 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1416 0.2140 3.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0763 -0.8223 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6120 2.1177 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8529 2.1395 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2838 4.4779 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 -2.4842 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 -2.9780 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 -1.3229 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9546 -3.5124 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -2.3033 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2397 -2.3092 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5589 -1.6217 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 -2.6899 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 -3.6949 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -3.4308 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 -3.5710 -1.1667 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 3 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 7 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 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 6 0 0 0 15 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 6 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 25 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 5 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 2 1 0 0 0 0 19 9 1 0 0 0 0 40 21 1 0 0 0 0 19 12 1 0 0 0 0 42 14 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 6 0 0 0 6 53 1 0 0 0 0 6 54 1 0 0 0 0 7 55 1 1 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 8 58 1 0 0 0 0 9 59 1 1 0 0 0 10 60 1 0 0 0 0 10 61 1 0 0 0 0 11 62 1 0 0 0 0 11 63 1 0 0 0 0 13 64 1 0 0 0 0 13 65 1 0 0 0 0 13 66 1 0 0 0 0 16 67 1 0 0 0 0 16 68 1 0 0 0 0 17 69 1 1 0 0 0 18 70 1 0 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 20 73 1 0 0 0 0 22 74 1 0 0 0 0 22 75 1 0 0 0 0 22 76 1 0 0 0 0 23 77 1 0 0 0 0 23 78 1 0 0 0 0 24 79 1 0 0 0 0 24 80 1 0 0 0 0 25 81 1 1 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 31 84 1 0 0 0 0 31 85 1 0 0 0 0 31 86 1 0 0 0 0 32 87 1 0 0 0 0 33 88 1 0 0 0 0 33 89 1 0 0 0 0 36 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 39 96 1 0 0 0 0 40 97 1 1 0 0 0 41 98 1 0 0 0 0 41 99 1 0 0 0 0 42100 1 0 0 0 0 42101 1 0 0 0 0 M END 3D MOL for NP0018022 (Palustrisolide E)RDKit 3D 101105 0 0 0 0 0 0 0 0999 V2000 -9.0643 3.2384 1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8822 3.0568 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7892 2.1683 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8570 1.2353 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4938 2.3415 -0.7896 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6239 1.1537 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2420 0.4292 0.1446 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4050 -0.1602 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1901 -0.6010 0.0785 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4238 -1.7737 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 -2.3415 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 -1.6355 -0.0932 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5383 -2.2787 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 -1.5838 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 -0.4297 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 0.8780 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1093 0.7967 0.5059 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1788 0.6703 1.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8064 -0.2394 -0.2626 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6342 0.0836 -1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3091 -0.3906 -0.8555 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2277 -0.5124 -2.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 0.9217 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4093 0.8195 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 -0.1780 -0.1165 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4735 -0.2828 -0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4680 0.0728 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1956 0.5330 1.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8904 -0.1031 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8789 0.3710 1.0647 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7462 -0.3637 2.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1531 0.0557 0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8468 1.8492 1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1686 2.5983 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5176 2.0491 -0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0986 4.0079 0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4476 -1.5400 -0.1093 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8652 -2.1516 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 -2.4790 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9841 -1.5605 -0.1936 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4135 -2.7623 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 -2.8781 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7891 3.3320 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6403 3.7865 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3881 4.7071 1.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1188 2.3712 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0150 3.2887 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9409 4.1309 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4294 0.5290 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6589 1.7836 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2964 0.6883 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6878 2.9066 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1956 0.5073 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7777 1.5496 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8171 1.2078 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0809 -0.7700 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0104 0.5048 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0429 -0.9460 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1685 -1.0428 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9821 -1.5552 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9843 -2.5970 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9752 -3.4314 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 -2.2110 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 -1.6321 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -3.0476 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4528 -2.9258 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 1.2734 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5707 1.5631 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 1.7819 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8241 1.2471 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 1.1637 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7484 -0.4234 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4881 -0.3167 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 -1.1742 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 -0.7855 -2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 0.5054 -2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 1.6913 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 1.1508 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 1.7861 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 0.5805 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9936 0.2358 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0056 -1.2165 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0466 0.3802 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7569 -0.4980 2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3426 -1.3722 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1416 0.2140 3.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0763 -0.8223 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6120 2.1177 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8529 2.1395 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2838 4.4779 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 -2.4842 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 -2.9780 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 -1.3229 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9546 -3.5124 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -2.3033 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2397 -2.3092 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5589 -1.6217 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 -2.6899 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 -3.6949 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -3.4308 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 -3.5710 -1.1667 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 6 15 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 30 32 1 6 30 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 25 37 1 0 37 38 1 1 37 39 1 0 37 40 1 0 40 41 1 0 41 42 1 0 5 43 1 0 43 44 1 0 44 45 2 0 44 2 1 0 19 9 1 0 40 21 1 0 19 12 1 0 42 14 1 0 1 46 1 0 1 47 1 0 1 48 1 0 4 49 1 0 4 50 1 0 4 51 1 0 5 52 1 6 6 53 1 0 6 54 1 0 7 55 1 1 8 56 1 0 8 57 1 0 8 58 1 0 9 59 1 1 10 60 1 0 10 61 1 0 11 62 1 0 11 63 1 0 13 64 1 0 13 65 1 0 13 66 1 0 16 67 1 0 16 68 1 0 17 69 1 1 18 70 1 0 20 71 1 0 20 72 1 0 20 73 1 0 22 74 1 0 22 75 1 0 22 76 1 0 23 77 1 0 23 78 1 0 24 79 1 0 24 80 1 0 25 81 1 1 29 82 1 0 29 83 1 0 31 84 1 0 31 85 1 0 31 86 1 0 32 87 1 0 33 88 1 0 33 89 1 0 36 90 1 0 38 91 1 0 38 92 1 0 38 93 1 0 39 94 1 0 39 95 1 0 39 96 1 0 40 97 1 1 41 98 1 0 41 99 1 0 42100 1 0 42101 1 0 M END 3D SDF for NP0018022 (Palustrisolide E)Mrv1652307042107383D 101105 0 0 0 0 999 V2000 -9.0643 3.2384 1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8822 3.0568 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7892 2.1683 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8570 1.2353 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4938 2.3415 -0.7896 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6239 1.1537 -1.0455 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2420 0.4292 0.1446 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4050 -0.1602 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1901 -0.6010 0.0785 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4238 -1.7737 -0.8359 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0180 -2.3415 -1.1266 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1816 -1.6355 -0.0932 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5383 -2.2787 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 -1.5838 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 -0.4297 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 0.8780 0.0116 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1093 0.7967 0.5059 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1788 0.6703 1.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8064 -0.2394 -0.2626 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6342 0.0836 -1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3091 -0.3906 -0.8555 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2277 -0.5124 -2.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 0.9217 -0.5374 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4093 0.8195 -1.0186 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0939 -0.1780 -0.1165 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4735 -0.2828 -0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4680 0.0728 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1956 0.5330 1.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8904 -0.1031 0.0528 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8789 0.3710 1.0647 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7462 -0.3637 2.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1531 0.0557 0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8468 1.8492 1.2875 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1686 2.5983 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5176 2.0491 -0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0986 4.0079 0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4476 -1.5400 -0.1093 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8652 -2.1516 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 -2.4790 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9841 -1.5605 -0.1936 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4135 -2.7623 -0.9269 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0285 -2.8781 -0.5037 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7891 3.3320 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6403 3.7865 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3881 4.7071 1.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1188 2.3712 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0150 3.2887 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9409 4.1309 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4294 0.5290 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6589 1.7836 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2964 0.6883 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6878 2.9066 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1956 0.5073 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7777 1.5496 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8171 1.2078 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0809 -0.7700 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0104 0.5048 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0429 -0.9460 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1685 -1.0428 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9821 -1.5552 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9843 -2.5970 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9752 -3.4314 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 -2.2110 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 -1.6321 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -3.0476 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4528 -2.9258 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 1.2734 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5707 1.5631 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 1.7819 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8241 1.2471 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 1.1637 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7484 -0.4234 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4881 -0.3167 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 -1.1742 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 -0.7855 -2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 0.5054 -2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 1.6913 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 1.1508 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 1.7861 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 0.5805 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9936 0.2358 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0056 -1.2165 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0466 0.3802 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7569 -0.4980 2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3426 -1.3722 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1416 0.2140 3.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0763 -0.8223 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6120 2.1177 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8529 2.1395 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2838 4.4779 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 -2.4842 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 -2.9780 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 -1.3229 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9546 -3.5124 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -2.3033 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2397 -2.3092 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5589 -1.6217 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 -2.6899 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 -3.6949 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -3.4308 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 -3.5710 -1.1667 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 3 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 7 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 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 6 0 0 0 15 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 6 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 25 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 5 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 2 1 0 0 0 0 19 9 1 0 0 0 0 40 21 1 0 0 0 0 19 12 1 0 0 0 0 42 14 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 6 0 0 0 6 53 1 0 0 0 0 6 54 1 0 0 0 0 7 55 1 1 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 8 58 1 0 0 0 0 9 59 1 1 0 0 0 10 60 1 0 0 0 0 10 61 1 0 0 0 0 11 62 1 0 0 0 0 11 63 1 0 0 0 0 13 64 1 0 0 0 0 13 65 1 0 0 0 0 13 66 1 0 0 0 0 16 67 1 0 0 0 0 16 68 1 0 0 0 0 17 69 1 1 0 0 0 18 70 1 0 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 20 73 1 0 0 0 0 22 74 1 0 0 0 0 22 75 1 0 0 0 0 22 76 1 0 0 0 0 23 77 1 0 0 0 0 23 78 1 0 0 0 0 24 79 1 0 0 0 0 24 80 1 0 0 0 0 25 81 1 1 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 31 84 1 0 0 0 0 31 85 1 0 0 0 0 31 86 1 0 0 0 0 32 87 1 0 0 0 0 33 88 1 0 0 0 0 33 89 1 0 0 0 0 36 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 39 96 1 0 0 0 0 40 97 1 1 0 0 0 41 98 1 0 0 0 0 41 99 1 0 0 0 0 42100 1 0 0 0 0 42101 1 0 0 0 0 M END > <DATABASE_ID> NP0018022 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])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])([H])[H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C37H56O8/c1-20(16-26-21(2)22(3)32(42)44-26)23-12-15-36(8)24-10-11-27-33(4,5)29(45-31(41)19-34(6,43)18-30(39)40)13-14-35(27,7)25(24)17-28(38)37(23,36)9/h20,23,26-29,38,43H,10-19H2,1-9H3,(H,39,40)/t20-,23-,26+,27+,28+,29+,34+,35-,36+,37+/m1/s1 > <INCHI_KEY> LBKWQFFXMHXISP-QAXWHNCVSA-N > <FORMULA> C37H56O8 > <MOLECULAR_WEIGHT> 628.847 > <EXACT_MASS> 628.397518763 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 101 > <JCHEM_AVERAGE_POLARIZABILITY> 72.4984695656296 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S)-5-{[(2S,5S,7R,11S,14R,15R,16S)-14-[(2R)-1-[(2S)-3,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid > <ALOGPS_LOGP> 5.11 > <JCHEM_LOGP> 5.4941385993333345 > <ALOGPS_LOGS> -5.61 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.658796607600234 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.2776346352188295 > <JCHEM_PKA_STRONGEST_BASIC> -0.2949623757528391 > <JCHEM_POLAR_SURFACE_AREA> 130.36 > <JCHEM_REFRACTIVITY> 170.72820000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.53e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S)-5-{[(2S,5S,7R,11S,14R,15R,16S)-14-[(2R)-1-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0018022 (Palustrisolide E)RDKit 3D 101105 0 0 0 0 0 0 0 0999 V2000 -9.0643 3.2384 1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8822 3.0568 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7892 2.1683 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8570 1.2353 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4938 2.3415 -0.7896 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6239 1.1537 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2420 0.4292 0.1446 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4050 -0.1602 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1901 -0.6010 0.0785 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4238 -1.7737 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 -2.3415 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 -1.6355 -0.0932 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5383 -2.2787 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 -1.5838 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 -0.4297 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 0.8780 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1093 0.7967 0.5059 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1788 0.6703 1.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8064 -0.2394 -0.2626 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6342 0.0836 -1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3091 -0.3906 -0.8555 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2277 -0.5124 -2.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 0.9217 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4093 0.8195 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 -0.1780 -0.1165 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4735 -0.2828 -0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4680 0.0728 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1956 0.5330 1.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8904 -0.1031 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8789 0.3710 1.0647 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7462 -0.3637 2.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1531 0.0557 0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8468 1.8492 1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1686 2.5983 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5176 2.0491 -0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0986 4.0079 0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4476 -1.5400 -0.1093 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8652 -2.1516 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 -2.4790 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9841 -1.5605 -0.1936 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4135 -2.7623 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 -2.8781 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7891 3.3320 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6403 3.7865 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3881 4.7071 1.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1188 2.3712 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0150 3.2887 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9409 4.1309 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4294 0.5290 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6589 1.7836 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2964 0.6883 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6878 2.9066 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1956 0.5073 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7777 1.5496 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8171 1.2078 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0809 -0.7700 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0104 0.5048 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0429 -0.9460 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1685 -1.0428 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9821 -1.5552 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9843 -2.5970 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9752 -3.4314 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 -2.2110 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 -1.6321 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -3.0476 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4528 -2.9258 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 1.2734 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5707 1.5631 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 1.7819 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8241 1.2471 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 1.1637 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7484 -0.4234 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4881 -0.3167 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 -1.1742 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 -0.7855 -2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 0.5054 -2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 1.6913 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 1.1508 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 1.7861 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 0.5805 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9936 0.2358 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0056 -1.2165 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0466 0.3802 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7569 -0.4980 2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3426 -1.3722 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1416 0.2140 3.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0763 -0.8223 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6120 2.1177 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8529 2.1395 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2838 4.4779 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 -2.4842 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 -2.9780 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 -1.3229 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9546 -3.5124 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -2.3033 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2397 -2.3092 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5589 -1.6217 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 -2.6899 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 -3.6949 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -3.4308 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 -3.5710 -1.1667 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 6 15 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 30 32 1 6 30 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 25 37 1 0 37 38 1 1 37 39 1 0 37 40 1 0 40 41 1 0 41 42 1 0 5 43 1 0 43 44 1 0 44 45 2 0 44 2 1 0 19 9 1 0 40 21 1 0 19 12 1 0 42 14 1 0 1 46 1 0 1 47 1 0 1 48 1 0 4 49 1 0 4 50 1 0 4 51 1 0 5 52 1 6 6 53 1 0 6 54 1 0 7 55 1 1 8 56 1 0 8 57 1 0 8 58 1 0 9 59 1 1 10 60 1 0 10 61 1 0 11 62 1 0 11 63 1 0 13 64 1 0 13 65 1 0 13 66 1 0 16 67 1 0 16 68 1 0 17 69 1 1 18 70 1 0 20 71 1 0 20 72 1 0 20 73 1 0 22 74 1 0 22 75 1 0 22 76 1 0 23 77 1 0 23 78 1 0 24 79 1 0 24 80 1 0 25 81 1 1 29 82 1 0 29 83 1 0 31 84 1 0 31 85 1 0 31 86 1 0 32 87 1 0 33 88 1 0 33 89 1 0 36 90 1 0 38 91 1 0 38 92 1 0 38 93 1 0 39 94 1 0 39 95 1 0 39 96 1 0 40 97 1 1 41 98 1 0 41 99 1 0 42100 1 0 42101 1 0 M END PDB for NP0018022 (Palustrisolide E)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 -9.064 3.238 1.689 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.882 3.057 0.833 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.789 2.168 -0.178 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.857 1.235 -0.588 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.494 2.341 -0.790 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.624 1.154 -1.046 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.242 0.429 0.145 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.405 -0.160 0.892 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.190 -0.601 0.079 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.424 -1.774 -0.836 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.018 -2.341 -1.127 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.182 -1.636 -0.093 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.538 -2.279 1.227 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.737 -1.584 -0.332 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.111 -0.430 -0.377 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.682 0.878 0.012 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.109 0.797 0.506 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.179 0.670 1.882 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.806 -0.239 -0.263 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.634 0.084 -1.756 0.00 0.00 C+0 HETATM 21 C UNK 0 1.309 -0.391 -0.856 0.00 0.00 C+0 HETATM 22 C UNK 0 1.228 -0.512 -2.353 0.00 0.00 C+0 HETATM 23 C UNK 0 1.980 0.922 -0.537 0.00 0.00 C+0 HETATM 24 C UNK 0 3.409 0.820 -1.019 0.00 0.00 C+0 HETATM 25 C UNK 0 4.094 -0.178 -0.117 0.00 0.00 C+0 HETATM 26 O UNK 0 5.473 -0.283 -0.375 0.00 0.00 O+0 HETATM 27 C UNK 0 6.468 0.073 0.481 0.00 0.00 C+0 HETATM 28 O UNK 0 6.196 0.533 1.591 0.00 0.00 O+0 HETATM 29 C UNK 0 7.890 -0.103 0.053 0.00 0.00 C+0 HETATM 30 C UNK 0 8.879 0.371 1.065 0.00 0.00 C+0 HETATM 31 C UNK 0 8.746 -0.364 2.388 0.00 0.00 C+0 HETATM 32 O UNK 0 10.153 0.056 0.562 0.00 0.00 O+0 HETATM 33 C UNK 0 8.847 1.849 1.288 0.00 0.00 C+0 HETATM 34 C UNK 0 9.169 2.598 0.075 0.00 0.00 C+0 HETATM 35 O UNK 0 9.518 2.049 -0.973 0.00 0.00 O+0 HETATM 36 O UNK 0 9.099 4.008 0.031 0.00 0.00 O+0 HETATM 37 C UNK 0 3.448 -1.540 -0.109 0.00 0.00 C+0 HETATM 38 C UNK 0 3.865 -2.152 1.249 0.00 0.00 C+0 HETATM 39 C UNK 0 4.133 -2.479 -1.103 0.00 0.00 C+0 HETATM 40 C UNK 0 1.984 -1.561 -0.194 0.00 0.00 C+0 HETATM 41 C UNK 0 1.414 -2.762 -0.927 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.029 -2.878 -0.504 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.789 3.332 -0.020 0.00 0.00 O+0 HETATM 44 C UNK 0 -6.640 3.787 0.938 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.388 4.707 1.793 0.00 0.00 O+0 HETATM 46 H UNK 0 -9.119 2.371 2.393 0.00 0.00 H+0 HETATM 47 H UNK 0 -10.015 3.289 1.114 0.00 0.00 H+0 HETATM 48 H UNK 0 -8.941 4.131 2.335 0.00 0.00 H+0 HETATM 49 H UNK 0 -8.429 0.529 -1.327 0.00 0.00 H+0 HETATM 50 H UNK 0 -9.659 1.784 -1.163 0.00 0.00 H+0 HETATM 51 H UNK 0 -9.296 0.688 0.273 0.00 0.00 H+0 HETATM 52 H UNK 0 -6.688 2.907 -1.763 0.00 0.00 H+0 HETATM 53 H UNK 0 -6.196 0.507 -1.798 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.778 1.550 -1.665 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.817 1.208 0.872 0.00 0.00 H+0 HETATM 56 H UNK 0 -7.081 -0.770 0.228 0.00 0.00 H+0 HETATM 57 H UNK 0 -7.010 0.505 1.481 0.00 0.00 H+0 HETATM 58 H UNK 0 -6.043 -0.946 1.628 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.168 -1.043 1.123 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.982 -1.555 -1.742 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.984 -2.597 -0.321 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.975 -3.431 -0.894 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.719 -2.211 -2.153 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.499 -1.632 2.096 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.727 -3.048 1.411 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.453 -2.926 1.174 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.076 1.273 0.833 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.571 1.563 -0.853 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.571 1.782 0.255 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.824 1.247 2.322 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.440 1.164 -1.919 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.748 -0.423 -2.190 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.488 -0.317 -2.351 0.00 0.00 H+0 HETATM 74 H UNK 0 0.421 -1.174 -2.716 0.00 0.00 H+0 HETATM 75 H UNK 0 2.170 -0.786 -2.854 0.00 0.00 H+0 HETATM 76 H UNK 0 0.960 0.505 -2.758 0.00 0.00 H+0 HETATM 77 H UNK 0 1.493 1.691 -1.165 0.00 0.00 H+0 HETATM 78 H UNK 0 1.933 1.151 0.549 0.00 0.00 H+0 HETATM 79 H UNK 0 3.930 1.786 -0.837 0.00 0.00 H+0 HETATM 80 H UNK 0 3.428 0.581 -2.077 0.00 0.00 H+0 HETATM 81 H UNK 0 3.994 0.236 0.910 0.00 0.00 H+0 HETATM 82 H UNK 0 8.006 -1.216 -0.063 0.00 0.00 H+0 HETATM 83 H UNK 0 8.047 0.380 -0.905 0.00 0.00 H+0 HETATM 84 H UNK 0 9.757 -0.498 2.871 0.00 0.00 H+0 HETATM 85 H UNK 0 8.343 -1.372 2.197 0.00 0.00 H+0 HETATM 86 H UNK 0 8.142 0.214 3.110 0.00 0.00 H+0 HETATM 87 H UNK 0 10.076 -0.822 0.108 0.00 0.00 H+0 HETATM 88 H UNK 0 9.612 2.118 2.082 0.00 0.00 H+0 HETATM 89 H UNK 0 7.853 2.139 1.720 0.00 0.00 H+0 HETATM 90 H UNK 0 8.284 4.478 0.451 0.00 0.00 H+0 HETATM 91 H UNK 0 4.922 -2.484 1.213 0.00 0.00 H+0 HETATM 92 H UNK 0 3.193 -2.978 1.480 0.00 0.00 H+0 HETATM 93 H UNK 0 3.706 -1.323 1.992 0.00 0.00 H+0 HETATM 94 H UNK 0 3.955 -3.512 -0.749 0.00 0.00 H+0 HETATM 95 H UNK 0 3.870 -2.303 -2.136 0.00 0.00 H+0 HETATM 96 H UNK 0 5.240 -2.309 -0.949 0.00 0.00 H+0 HETATM 97 H UNK 0 1.559 -1.622 0.848 0.00 0.00 H+0 HETATM 98 H UNK 0 1.551 -2.690 -2.026 0.00 0.00 H+0 HETATM 99 H UNK 0 1.935 -3.695 -0.568 0.00 0.00 H+0 HETATM 100 H UNK 0 0.027 -3.431 0.488 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.595 -3.571 -1.167 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 1 3 44 CONECT 3 2 4 5 CONECT 4 3 49 50 51 CONECT 5 3 6 43 52 CONECT 6 5 7 53 54 CONECT 7 6 8 9 55 CONECT 8 7 56 57 58 CONECT 9 7 10 19 59 CONECT 10 9 11 60 61 CONECT 11 10 12 62 63 CONECT 12 11 13 14 19 CONECT 13 12 64 65 66 CONECT 14 12 15 42 CONECT 15 14 16 21 CONECT 16 15 17 67 68 CONECT 17 16 18 19 69 CONECT 18 17 70 CONECT 19 17 20 9 12 CONECT 20 19 71 72 73 CONECT 21 15 22 23 40 CONECT 22 21 74 75 76 CONECT 23 21 24 77 78 CONECT 24 23 25 79 80 CONECT 25 24 26 37 81 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 82 83 CONECT 30 29 31 32 33 CONECT 31 30 84 85 86 CONECT 32 30 87 CONECT 33 30 34 88 89 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 90 CONECT 37 25 38 39 40 CONECT 38 37 91 92 93 CONECT 39 37 94 95 96 CONECT 40 37 41 21 97 CONECT 41 40 42 98 99 CONECT 42 41 14 100 101 CONECT 43 5 44 CONECT 44 43 45 2 CONECT 45 44 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 4 CONECT 50 4 CONECT 51 4 CONECT 52 5 CONECT 53 6 CONECT 54 6 CONECT 55 7 CONECT 56 8 CONECT 57 8 CONECT 58 8 CONECT 59 9 CONECT 60 10 CONECT 61 10 CONECT 62 11 CONECT 63 11 CONECT 64 13 CONECT 65 13 CONECT 66 13 CONECT 67 16 CONECT 68 16 CONECT 69 17 CONECT 70 18 CONECT 71 20 CONECT 72 20 CONECT 73 20 CONECT 74 22 CONECT 75 22 CONECT 76 22 CONECT 77 23 CONECT 78 23 CONECT 79 24 CONECT 80 24 CONECT 81 25 CONECT 82 29 CONECT 83 29 CONECT 84 31 CONECT 85 31 CONECT 86 31 CONECT 87 32 CONECT 88 33 CONECT 89 33 CONECT 90 36 CONECT 91 38 CONECT 92 38 CONECT 93 38 CONECT 94 39 CONECT 95 39 CONECT 96 39 CONECT 97 40 CONECT 98 41 CONECT 99 41 CONECT 100 42 CONECT 101 42 MASTER 0 0 0 0 0 0 0 0 101 0 210 0 END SMILES for NP0018022 (Palustrisolide E)[H]OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])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])([H])[H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])[H] INCHI for NP0018022 (Palustrisolide E)InChI=1S/C37H56O8/c1-20(16-26-21(2)22(3)32(42)44-26)23-12-15-36(8)24-10-11-27-33(4,5)29(45-31(41)19-34(6,43)18-30(39)40)13-14-35(27,7)25(24)17-28(38)37(23,36)9/h20,23,26-29,38,43H,10-19H2,1-9H3,(H,39,40)/t20-,23-,26+,27+,28+,29+,34+,35-,36+,37+/m1/s1 3D Structure for NP0018022 (Palustrisolide E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C37H56O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 628.8470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 628.39752 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S)-5-{[(2S,5S,7R,11S,14R,15R,16S)-14-[(2R)-1-[(2S)-3,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S)-5-{[(2S,5S,7R,11S,14R,15R,16S)-14-[(2R)-1-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](C[C@@H]1OC(=O)C(C)=C1C)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@H](OC(=O)C[C@@](C)(O)CC(O)=O)C(C)(C)[C@@H]1CC3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H56O8/c1-20(16-26-21(2)22(3)32(42)44-26)23-12-15-36(8)24-10-11-27-33(4,5)29(45-31(41)19-34(6,43)18-30(39)40)13-14-35(27,7)25(24)17-28(38)37(23,36)9/h20,23,26-29,38,43H,10-19H2,1-9H3,(H,39,40)/t20-,23-,26+,27+,28+,29+,34+,35-,36+,37+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LBKWQFFXMHXISP-QAXWHNCVSA-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 | NPA023721 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442192 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139590974 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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