Showing NP-Card for Roridin M (NP0004019)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:32:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:48:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004019 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Roridin M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Roridin M is found in Albifimbria verrucaria and Myrothecium. It was first documented in 2001 (PMID: 11827043). Based on a literature review very few articles have been published on (12'Z,19'Z,21'Z)-28'-hydroxy-5',13',17',26'-tetramethyl-2',10',16',24',29'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.1¹⁵,¹⁸.0³,⁸.0⁸,²⁶]Nonacosane]-4',12',19',21'-tetraene-11',23'-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004019 (Roridin M)Mrv1652306242118033D 74 79 0 0 0 0 999 V2000 -5.1673 3.3498 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3208 2.1606 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3030 1.8425 1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4807 0.6295 1.2646 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1353 -0.4773 1.7117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7299 -1.6914 1.2666 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2332 -1.9760 1.4614 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1197 -3.3669 1.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 -1.2031 0.3722 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3960 -1.7916 -0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 -2.9622 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8951 -3.4500 -1.8156 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6903 -3.8363 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 -3.4539 1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 -2.0718 1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -1.1042 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -1.3453 0.0621 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1644 -0.6424 -1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7188 0.6164 -0.9967 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7655 1.6503 -0.4563 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5956 2.8399 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 3.9885 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 2.8956 -2.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5564 1.9013 -2.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3392 1.6033 -3.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 1.2707 -1.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0562 1.6684 -0.4164 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1618 0.6221 -0.1992 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3142 1.0370 -1.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5941 1.2974 -0.3157 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6853 -0.7559 -0.5904 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2322 -0.8376 -2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7585 -1.7366 -0.2649 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9812 -3.0066 -0.8561 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9262 -1.8604 -0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 0.5217 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -0.7058 0.3161 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1945 -0.6308 1.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 3.7018 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9262 4.1175 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2435 3.0823 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0891 2.4566 2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 0.7377 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 -2.4727 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 -1.6827 2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 -3.8370 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 -0.2683 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -4.8806 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 -4.2506 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7141 -1.7963 2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 -0.0979 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 -2.4084 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.9243 -2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 1.9838 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 1.2625 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8964 4.0814 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 4.9240 -1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4573 3.7613 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5591 3.8091 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 2.6315 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 1.7924 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 1.9731 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5181 0.2673 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2522 1.8916 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0947 0.3945 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 -0.9319 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6489 -1.7894 -2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 -0.0336 -2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 -3.3570 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 -3.8160 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7765 -1.3412 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 -1.5581 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 -0.4670 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5603 0.2072 2.1785 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 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 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 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 19 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 30 2 1 0 0 0 0 33 35 1 6 0 0 0 28 4 1 0 0 0 0 33 6 1 0 0 0 0 31 9 1 0 0 0 0 37 17 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 1 0 0 0 6 44 1 1 0 0 0 7 45 1 1 0 0 0 8 46 1 0 0 0 0 9 47 1 1 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 6 0 0 0 19 53 1 6 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 37 71 1 6 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 M END 3D MOL for NP0004019 (Roridin M)RDKit 3D 74 79 0 0 0 0 0 0 0 0999 V2000 -5.1673 3.3498 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3208 2.1606 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3030 1.8425 1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4807 0.6295 1.2646 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1353 -0.4773 1.7117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7299 -1.6914 1.2666 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2332 -1.9760 1.4614 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1197 -3.3669 1.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 -1.2031 0.3722 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3960 -1.7916 -0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 -2.9622 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8951 -3.4500 -1.8156 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6903 -3.8363 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 -3.4539 1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 -2.0718 1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -1.1042 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -1.3453 0.0621 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1644 -0.6424 -1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7188 0.6164 -0.9967 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7655 1.6503 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 2.8399 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 3.9885 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 2.8956 -2.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5564 1.9013 -2.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3392 1.6033 -3.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 1.2707 -1.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0562 1.6684 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1618 0.6221 -0.1992 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3142 1.0370 -1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5941 1.2974 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 -0.7559 -0.5904 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2322 -0.8376 -2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7585 -1.7366 -0.2649 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9812 -3.0066 -0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9262 -1.8604 -0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 0.5217 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -0.7058 0.3161 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1945 -0.6308 1.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 3.7018 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9262 4.1175 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2435 3.0823 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0891 2.4566 2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 0.7377 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 -2.4727 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 -1.6827 2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 -3.8370 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 -0.2683 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -4.8806 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 -4.2506 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7141 -1.7963 2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 -0.0979 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 -2.4084 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.9243 -2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 1.9838 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 1.2625 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8964 4.0814 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 4.9240 -1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4573 3.7613 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5591 3.8091 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 2.6315 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 1.7924 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 1.9731 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5181 0.2673 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2522 1.8916 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0947 0.3945 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 -0.9319 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6489 -1.7894 -2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 -0.0336 -2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 -3.3570 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 -3.8160 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7765 -1.3412 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 -1.5581 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 -0.4670 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5603 0.2072 2.1785 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 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 28 27 1 1 28 29 1 0 29 30 1 0 28 31 1 0 31 32 1 6 31 33 1 0 33 34 1 0 34 35 1 0 19 36 1 0 36 37 1 0 37 38 1 0 30 2 1 0 33 35 1 6 28 4 1 0 33 6 1 0 31 9 1 0 37 17 1 0 1 39 1 0 1 40 1 0 1 41 1 0 3 42 1 0 4 43 1 1 6 44 1 1 7 45 1 1 8 46 1 0 9 47 1 1 13 48 1 0 14 49 1 0 15 50 1 0 16 51 1 0 17 52 1 6 19 53 1 6 20 54 1 0 20 55 1 0 22 56 1 0 22 57 1 0 22 58 1 0 23 59 1 0 27 60 1 0 27 61 1 0 29 62 1 0 29 63 1 0 30 64 1 0 30 65 1 0 32 66 1 0 32 67 1 0 32 68 1 0 34 69 1 0 34 70 1 0 37 71 1 6 38 72 1 0 38 73 1 0 38 74 1 0 M END 3D SDF for NP0004019 (Roridin M)Mrv1652306242118033D 74 79 0 0 0 0 999 V2000 -5.1673 3.3498 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3208 2.1606 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3030 1.8425 1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4807 0.6295 1.2646 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1353 -0.4773 1.7117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7299 -1.6914 1.2666 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2332 -1.9760 1.4614 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1197 -3.3669 1.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 -1.2031 0.3722 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3960 -1.7916 -0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 -2.9622 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8951 -3.4500 -1.8156 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6903 -3.8363 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 -3.4539 1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 -2.0718 1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -1.1042 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -1.3453 0.0621 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1644 -0.6424 -1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7188 0.6164 -0.9967 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7655 1.6503 -0.4563 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5956 2.8399 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 3.9885 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 2.8956 -2.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5564 1.9013 -2.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3392 1.6033 -3.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 1.2707 -1.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0562 1.6684 -0.4164 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1618 0.6221 -0.1992 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3142 1.0370 -1.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5941 1.2974 -0.3157 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6853 -0.7559 -0.5904 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2322 -0.8376 -2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7585 -1.7366 -0.2649 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9812 -3.0066 -0.8561 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9262 -1.8604 -0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 0.5217 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -0.7058 0.3161 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1945 -0.6308 1.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 3.7018 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9262 4.1175 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2435 3.0823 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0891 2.4566 2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 0.7377 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 -2.4727 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 -1.6827 2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 -3.8370 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 -0.2683 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -4.8806 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 -4.2506 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7141 -1.7963 2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 -0.0979 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 -2.4084 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.9243 -2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 1.9838 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 1.2625 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8964 4.0814 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 4.9240 -1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4573 3.7613 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5591 3.8091 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 2.6315 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 1.7924 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 1.9731 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5181 0.2673 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2522 1.8916 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0947 0.3945 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 -0.9319 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6489 -1.7894 -2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 -0.0336 -2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 -3.3570 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 -3.8160 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7765 -1.3412 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 -1.5581 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 -0.4670 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5603 0.2072 2.1785 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 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 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 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 19 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 30 2 1 0 0 0 0 33 35 1 6 0 0 0 28 4 1 0 0 0 0 33 6 1 0 0 0 0 31 9 1 0 0 0 0 37 17 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 1 0 0 0 6 44 1 1 0 0 0 7 45 1 1 0 0 0 8 46 1 0 0 0 0 9 47 1 1 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 6 0 0 0 19 53 1 6 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 37 71 1 6 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 M END > <DATABASE_ID> NP0004019 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])[C@@]2([H])O[C@]3([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]33C([H])([H])OC(=O)\C([H])=C(C([H])([H])[H])/C([H])([H])[C@]4([H])O[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)O[C@@]1([H])[C@@]3(C([H])([H])[H])[C@]21OC1([H])[H])[C@@]([H])(O4)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H36O9/c1-16-9-10-28-14-33-22(31)12-17(2)13-23-35-18(3)19(36-23)7-5-6-8-21(30)38-25-24(32)26(37-20(28)11-16)29(15-34-29)27(25,28)4/h5-8,11-12,18-20,23-26,32H,9-10,13-15H2,1-4H3/b7-5-,8-6-,17-12-/t18-,19+,20+,23-,24-,25+,26+,27+,28+,29+/m0/s1 > <INCHI_KEY> DRYUAYDRFAXIBH-VUSCAAFMSA-N > <FORMULA> C29H36O9 > <MOLECULAR_WEIGHT> 528.598 > <EXACT_MASS> 528.235932739 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 53.65007236530158 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1'R,2R,3'R,8'R,12'Z,15'S,17'S,18'R,19'Z,21'Z,25'S,26'S,28'S)-28'-hydroxy-5',13',17',26'-tetramethyl-2',10',16',24',29'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.1^{15,18}.0^{3,8}.0^{8,26}]nonacosane]-4',12',19',21'-tetraene-11',23'-dione > <ALOGPS_LOGP> 3.07 > <JCHEM_LOGP> 3.143939931666664 > <ALOGPS_LOGS> -4.03 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.8592275220898 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.07097968211206 > <JCHEM_PKA_STRONGEST_BASIC> -3.6422434035849856 > <JCHEM_POLAR_SURFACE_AREA> 113.05000000000001 > <JCHEM_REFRACTIVITY> 137.14849999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.95e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1'R,2R,3'R,8'R,12'Z,15'S,17'S,18'R,19'Z,21'Z,25'S,26'S,28'S)-28'-hydroxy-5',13',17',26'-tetramethyl-2',10',16',24',29'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.1^{15,18}.0^{3,8}.0^{8,26}]nonacosane]-4',12',19',21'-tetraene-11',23'-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004019 (Roridin M)RDKit 3D 74 79 0 0 0 0 0 0 0 0999 V2000 -5.1673 3.3498 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3208 2.1606 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3030 1.8425 1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4807 0.6295 1.2646 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1353 -0.4773 1.7117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7299 -1.6914 1.2666 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2332 -1.9760 1.4614 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1197 -3.3669 1.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 -1.2031 0.3722 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3960 -1.7916 -0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 -2.9622 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8951 -3.4500 -1.8156 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6903 -3.8363 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 -3.4539 1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 -2.0718 1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -1.1042 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -1.3453 0.0621 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1644 -0.6424 -1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7188 0.6164 -0.9967 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7655 1.6503 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 2.8399 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 3.9885 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 2.8956 -2.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5564 1.9013 -2.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3392 1.6033 -3.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 1.2707 -1.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0562 1.6684 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1618 0.6221 -0.1992 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3142 1.0370 -1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5941 1.2974 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 -0.7559 -0.5904 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2322 -0.8376 -2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7585 -1.7366 -0.2649 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9812 -3.0066 -0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9262 -1.8604 -0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 0.5217 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -0.7058 0.3161 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1945 -0.6308 1.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 3.7018 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9262 4.1175 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2435 3.0823 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0891 2.4566 2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 0.7377 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 -2.4727 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 -1.6827 2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 -3.8370 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 -0.2683 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -4.8806 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 -4.2506 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7141 -1.7963 2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 -0.0979 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 -2.4084 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.9243 -2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 1.9838 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 1.2625 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8964 4.0814 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 4.9240 -1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4573 3.7613 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5591 3.8091 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 2.6315 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 1.7924 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 1.9731 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5181 0.2673 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2522 1.8916 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0947 0.3945 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 -0.9319 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6489 -1.7894 -2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 -0.0336 -2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 -3.3570 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 -3.8160 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7765 -1.3412 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 -1.5581 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 -0.4670 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5603 0.2072 2.1785 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 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 28 27 1 1 28 29 1 0 29 30 1 0 28 31 1 0 31 32 1 6 31 33 1 0 33 34 1 0 34 35 1 0 19 36 1 0 36 37 1 0 37 38 1 0 30 2 1 0 33 35 1 6 28 4 1 0 33 6 1 0 31 9 1 0 37 17 1 0 1 39 1 0 1 40 1 0 1 41 1 0 3 42 1 0 4 43 1 1 6 44 1 1 7 45 1 1 8 46 1 0 9 47 1 1 13 48 1 0 14 49 1 0 15 50 1 0 16 51 1 0 17 52 1 6 19 53 1 6 20 54 1 0 20 55 1 0 22 56 1 0 22 57 1 0 22 58 1 0 23 59 1 0 27 60 1 0 27 61 1 0 29 62 1 0 29 63 1 0 30 64 1 0 30 65 1 0 32 66 1 0 32 67 1 0 32 68 1 0 34 69 1 0 34 70 1 0 37 71 1 6 38 72 1 0 38 73 1 0 38 74 1 0 M END PDB for NP0004019 (Roridin M)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 -5.167 3.350 1.182 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.321 2.161 0.865 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.303 1.843 1.632 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.481 0.630 1.265 0.00 0.00 C+0 HETATM 5 O UNK 0 -3.135 -0.477 1.712 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.730 -1.691 1.267 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.233 -1.976 1.461 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.120 -3.367 1.298 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.573 -1.203 0.372 0.00 0.00 C+0 HETATM 10 O UNK 0 0.396 -1.792 -0.368 0.00 0.00 O+0 HETATM 11 C UNK 0 0.961 -2.962 -0.624 0.00 0.00 C+0 HETATM 12 O UNK 0 0.895 -3.450 -1.816 0.00 0.00 O+0 HETATM 13 C UNK 0 1.690 -3.836 0.289 0.00 0.00 C+0 HETATM 14 C UNK 0 2.110 -3.454 1.479 0.00 0.00 C+0 HETATM 15 C UNK 0 2.170 -2.072 1.897 0.00 0.00 C+0 HETATM 16 C UNK 0 2.751 -1.104 1.228 0.00 0.00 C+0 HETATM 17 C UNK 0 3.631 -1.345 0.062 0.00 0.00 C+0 HETATM 18 O UNK 0 3.164 -0.642 -1.074 0.00 0.00 O+0 HETATM 19 C UNK 0 3.719 0.616 -0.997 0.00 0.00 C+0 HETATM 20 C UNK 0 2.765 1.650 -0.456 0.00 0.00 C+0 HETATM 21 C UNK 0 2.596 2.840 -1.285 0.00 0.00 C+0 HETATM 22 C UNK 0 3.560 3.989 -1.159 0.00 0.00 C+0 HETATM 23 C UNK 0 1.589 2.896 -2.141 0.00 0.00 C+0 HETATM 24 C UNK 0 0.556 1.901 -2.338 0.00 0.00 C+0 HETATM 25 O UNK 0 0.339 1.603 -3.585 0.00 0.00 O+0 HETATM 26 O UNK 0 -0.182 1.271 -1.397 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.056 1.668 -0.416 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.162 0.622 -0.199 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.314 1.037 -1.057 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.594 1.297 -0.316 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.685 -0.756 -0.590 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.232 -0.838 -2.012 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.759 -1.737 -0.265 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.981 -3.007 -0.856 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.926 -1.860 -0.947 0.00 0.00 O+0 HETATM 36 O UNK 0 4.903 0.522 -0.288 0.00 0.00 O+0 HETATM 37 C UNK 0 4.985 -0.706 0.316 0.00 0.00 C+0 HETATM 38 C UNK 0 5.194 -0.631 1.811 0.00 0.00 C+0 HETATM 39 H UNK 0 -4.919 3.702 2.190 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.926 4.117 0.426 0.00 0.00 H+0 HETATM 41 H UNK 0 -6.244 3.082 1.179 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.089 2.457 2.498 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.554 0.738 1.894 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.348 -2.473 1.705 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.975 -1.683 2.477 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.876 -3.837 1.734 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.180 -0.268 0.824 0.00 0.00 H+0 HETATM 48 H UNK 0 1.929 -4.881 0.017 0.00 0.00 H+0 HETATM 49 H UNK 0 2.424 -4.251 2.180 0.00 0.00 H+0 HETATM 50 H UNK 0 1.714 -1.796 2.841 0.00 0.00 H+0 HETATM 51 H UNK 0 2.574 -0.098 1.558 0.00 0.00 H+0 HETATM 52 H UNK 0 3.761 -2.408 -0.167 0.00 0.00 H+0 HETATM 53 H UNK 0 3.993 0.924 -2.037 0.00 0.00 H+0 HETATM 54 H UNK 0 3.221 1.984 0.526 0.00 0.00 H+0 HETATM 55 H UNK 0 1.787 1.262 -0.202 0.00 0.00 H+0 HETATM 56 H UNK 0 3.896 4.081 -0.109 0.00 0.00 H+0 HETATM 57 H UNK 0 3.125 4.924 -1.567 0.00 0.00 H+0 HETATM 58 H UNK 0 4.457 3.761 -1.770 0.00 0.00 H+0 HETATM 59 H UNK 0 1.559 3.809 -2.759 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.566 2.632 -0.567 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.470 1.792 0.542 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.104 1.973 -1.655 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.518 0.267 -1.860 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.252 1.892 -0.987 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.095 0.395 0.075 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.134 -0.932 -2.142 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.649 -1.789 -2.446 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.661 -0.034 -2.646 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.810 -3.357 -1.876 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.446 -3.816 -0.216 0.00 0.00 H+0 HETATM 71 H UNK 0 5.777 -1.341 -0.115 0.00 0.00 H+0 HETATM 72 H UNK 0 4.769 -1.558 2.255 0.00 0.00 H+0 HETATM 73 H UNK 0 6.248 -0.467 2.073 0.00 0.00 H+0 HETATM 74 H UNK 0 4.560 0.207 2.179 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 30 CONECT 3 2 4 42 CONECT 4 3 5 28 43 CONECT 5 4 6 CONECT 6 5 7 33 44 CONECT 7 6 8 9 45 CONECT 8 7 46 CONECT 9 7 10 31 47 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 48 CONECT 14 13 15 49 CONECT 15 14 16 50 CONECT 16 15 17 51 CONECT 17 16 18 37 52 CONECT 18 17 19 CONECT 19 18 20 36 53 CONECT 20 19 21 54 55 CONECT 21 20 22 23 CONECT 22 21 56 57 58 CONECT 23 21 24 59 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 28 60 61 CONECT 28 27 29 31 4 CONECT 29 28 30 62 63 CONECT 30 29 2 64 65 CONECT 31 28 32 33 9 CONECT 32 31 66 67 68 CONECT 33 31 34 35 6 CONECT 34 33 35 69 70 CONECT 35 34 33 CONECT 36 19 37 CONECT 37 36 38 17 71 CONECT 38 37 72 73 74 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 3 CONECT 43 4 CONECT 44 6 CONECT 45 7 CONECT 46 8 CONECT 47 9 CONECT 48 13 CONECT 49 14 CONECT 50 15 CONECT 51 16 CONECT 52 17 CONECT 53 19 CONECT 54 20 CONECT 55 20 CONECT 56 22 CONECT 57 22 CONECT 58 22 CONECT 59 23 CONECT 60 27 CONECT 61 27 CONECT 62 29 CONECT 63 29 CONECT 64 30 CONECT 65 30 CONECT 66 32 CONECT 67 32 CONECT 68 32 CONECT 69 34 CONECT 70 34 CONECT 71 37 CONECT 72 38 CONECT 73 38 CONECT 74 38 MASTER 0 0 0 0 0 0 0 0 74 0 158 0 END SMILES for NP0004019 (Roridin M)[H]O[C@]1([H])[C@@]2([H])O[C@]3([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]33C([H])([H])OC(=O)\C([H])=C(C([H])([H])[H])/C([H])([H])[C@]4([H])O[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)O[C@@]1([H])[C@@]3(C([H])([H])[H])[C@]21OC1([H])[H])[C@@]([H])(O4)C([H])([H])[H] INCHI for NP0004019 (Roridin M)InChI=1S/C29H36O9/c1-16-9-10-28-14-33-22(31)12-17(2)13-23-35-18(3)19(36-23)7-5-6-8-21(30)38-25-24(32)26(37-20(28)11-16)29(15-34-29)27(25,28)4/h5-8,11-12,18-20,23-26,32H,9-10,13-15H2,1-4H3/b7-5-,8-6-,17-12-/t18-,19+,20+,23-,24-,25+,26+,27+,28+,29+/m0/s1 3D Structure for NP0004019 (Roridin M) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H36O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 528.5980 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 528.23593 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1'R,2R,3'R,8'R,12'Z,15'S,17'S,18'R,19'Z,21'Z,25'S,26'S,28'S)-28'-hydroxy-5',13',17',26'-tetramethyl-2',10',16',24',29'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.1^{15,18}.0^{3,8}.0^{8,26}]nonacosane]-4',12',19',21'-tetraene-11',23'-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1'R,2R,3'R,8'R,12'Z,15'S,17'S,18'R,19'Z,21'Z,25'S,26'S,28'S)-28'-hydroxy-5',13',17',26'-tetramethyl-2',10',16',24',29'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.1^{15,18}.0^{3,8}.0^{8,26}]nonacosane]-4',12',19',21'-tetraene-11',23'-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1OC2C\C(C)=C/C(=O)OCC34CCC(C)=CC3OC3C(O)C(OC(=O)\C=C/C=C\C1O2)C4(C)C31CO1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H36O9/c1-16-9-10-28-14-33-22(31)12-17(2)13-23-35-18(3)19(36-23)7-5-6-8-21(30)38-25-24(32)26(37-20(28)11-16)29(15-34-29)27(25,28)4/h5-8,11-12,18-20,23-26,32H,9-10,13-15H2,1-4H3/b7-5-,8-6-,17-12- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DRYUAYDRFAXIBH-VUSCAAFMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA003692 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8657455 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 22829503 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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