Showing NP-Card for Briaexcavatolide K (NP0025541)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:38:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025541 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Briaexcavatolide K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Briaexcavatolide K is found in Briareum excavatum. It was first documented in 2001 (Sung, P.-J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025541 (Briaexcavatolide K)Mrv1652306192119383D 81 83 0 0 0 0 999 V2000 0.1409 -4.7528 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 -3.6318 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 -3.7735 2.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 -2.4416 0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 -1.2483 1.1899 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3543 -1.0341 1.9143 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4592 -0.7923 0.9021 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7094 -0.7781 1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 0.5213 0.1423 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5182 1.7256 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 0.4680 -0.6318 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4951 1.7724 -1.4539 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7120 2.9107 -0.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1343 4.1075 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 5.1039 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 4.3415 -1.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 1.9441 -2.9098 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2664 2.8143 -3.6964 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 0.6520 -3.7553 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3235 -0.5179 -3.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 -0.6899 -3.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 -2.0197 -3.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9538 0.3576 -3.0718 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5000 0.1837 -1.6256 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7911 -0.4904 -1.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8792 0.3009 -1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1086 -0.5447 -2.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8662 1.5208 -2.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6633 -0.6625 -0.6052 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6320 -1.1144 0.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 -2.3753 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0933 -2.6343 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 -3.1875 -0.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -0.0512 0.2488 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9880 1.0692 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 0.1325 -3.3819 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 1.1700 -3.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5337 1.0537 -2.6862 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5767 2.4743 -2.9838 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9191 3.2434 -4.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 3.3277 -1.9103 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3296 -4.5490 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -4.8751 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 -5.6796 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 -1.4231 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6106 -1.9241 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 -0.2146 2.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -1.6221 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 -0.6594 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 0.5609 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 2.6332 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 1.9329 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 1.5714 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 -0.3487 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5776 1.7897 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 6.0471 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 5.2830 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 4.7364 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 3.5604 -3.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 0.9417 -4.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 -1.3905 -4.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9156 -2.7631 -4.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 -1.8852 -4.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 -2.4445 -3.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5433 1.3547 -3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 0.3660 -3.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 1.1651 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9797 0.1010 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0165 -1.2040 -2.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2532 -1.1273 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 -1.5417 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 -2.5469 2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9256 -1.9280 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4907 -3.6493 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.6977 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 1.8922 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2296 1.4853 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 2.6747 -5.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 4.1934 -4.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 3.5011 -4.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 3.3667 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 23 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 7 8 1 0 0 0 0 21 22 1 0 0 0 0 17 18 1 6 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 21 20 2 0 0 0 0 24 25 1 0 0 0 0 20 19 1 0 0 0 0 29 30 1 0 0 0 0 34 5 1 0 0 0 0 5 4 1 0 0 0 0 11 12 1 0 0 0 0 39 41 1 1 0 0 0 12 17 1 0 0 0 0 11 54 1 6 0 0 0 19 17 1 0 0 0 0 37 38 2 0 0 0 0 25 26 1 0 0 0 0 34 29 1 0 0 0 0 26 27 1 0 0 0 0 6 7 1 0 0 0 0 26 28 2 0 0 0 0 29 24 1 0 0 0 0 30 31 1 0 0 0 0 6 5 1 0 0 0 0 31 32 1 0 0 0 0 17 39 1 0 0 0 0 31 33 2 0 0 0 0 39 37 1 0 0 0 0 13 14 1 0 0 0 0 37 36 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 24 23 1 0 0 0 0 4 2 1 0 0 0 0 39 40 1 0 0 0 0 2 1 1 0 0 0 0 7 9 1 0 0 0 0 2 3 2 0 0 0 0 34 35 1 1 0 0 0 12 55 1 6 0 0 0 19 36 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 6 0 0 0 9 50 1 6 0 0 0 5 45 1 1 0 0 0 29 71 1 6 0 0 0 24 67 1 1 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 20 61 1 0 0 0 0 19 60 1 6 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 8 49 1 0 0 0 0 18 59 1 0 0 0 0 41 81 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 M END 3D MOL for NP0025541 (Briaexcavatolide K)RDKit 3D 81 83 0 0 0 0 0 0 0 0999 V2000 0.1409 -4.7528 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 -3.6318 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 -3.7735 2.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 -2.4416 0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 -1.2483 1.1899 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3543 -1.0341 1.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 -0.7923 0.9021 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7094 -0.7781 1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 0.5213 0.1423 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5182 1.7256 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 0.4680 -0.6318 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4951 1.7724 -1.4539 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7120 2.9107 -0.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1343 4.1075 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 5.1039 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 4.3415 -1.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 1.9441 -2.9098 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2664 2.8143 -3.6964 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 0.6520 -3.7553 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3235 -0.5179 -3.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 -0.6899 -3.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 -2.0197 -3.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9538 0.3576 -3.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.1837 -1.6256 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7911 -0.4904 -1.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8792 0.3009 -1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1086 -0.5447 -2.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8662 1.5208 -2.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6633 -0.6625 -0.6052 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6320 -1.1144 0.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 -2.3753 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0933 -2.6343 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 -3.1875 -0.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -0.0512 0.2488 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9880 1.0692 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 0.1325 -3.3819 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 1.1700 -3.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5337 1.0537 -2.6862 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5767 2.4743 -2.9838 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9191 3.2434 -4.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 3.3277 -1.9103 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3296 -4.5490 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -4.8751 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 -5.6796 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 -1.4231 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6106 -1.9241 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 -0.2146 2.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -1.6221 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 -0.6594 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 0.5609 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 2.6332 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 1.9329 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 1.5714 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 -0.3487 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5776 1.7897 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 6.0471 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 5.2830 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 4.7364 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 3.5604 -3.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 0.9417 -4.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 -1.3905 -4.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9156 -2.7631 -4.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 -1.8852 -4.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 -2.4445 -3.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5433 1.3547 -3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 0.3660 -3.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 1.1651 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9797 0.1010 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0165 -1.2040 -2.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2532 -1.1273 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 -1.5417 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 -2.5469 2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9256 -1.9280 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4907 -3.6493 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.6977 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 1.8922 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2296 1.4853 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 2.6747 -5.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 4.1934 -4.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 3.5011 -4.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 3.3667 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 23 21 1 0 9 10 1 0 9 11 1 0 7 8 1 0 21 22 1 0 17 18 1 6 11 34 1 0 12 13 1 0 21 20 2 0 24 25 1 0 20 19 1 0 29 30 1 0 34 5 1 0 5 4 1 0 11 12 1 0 39 41 1 1 12 17 1 0 11 54 1 6 19 17 1 0 37 38 2 0 25 26 1 0 34 29 1 0 26 27 1 0 6 7 1 0 26 28 2 0 29 24 1 0 30 31 1 0 6 5 1 0 31 32 1 0 17 39 1 0 31 33 2 0 39 37 1 0 13 14 1 0 37 36 1 0 14 15 1 0 14 16 2 0 24 23 1 0 4 2 1 0 39 40 1 0 2 1 1 0 7 9 1 0 2 3 2 0 34 35 1 1 12 55 1 6 19 36 1 0 6 46 1 0 6 47 1 0 7 48 1 6 9 50 1 6 5 45 1 1 29 71 1 6 24 67 1 1 23 65 1 0 23 66 1 0 22 62 1 0 22 63 1 0 22 64 1 0 20 61 1 0 19 60 1 6 40 78 1 0 40 79 1 0 40 80 1 0 35 75 1 0 35 76 1 0 35 77 1 0 10 51 1 0 10 52 1 0 10 53 1 0 8 49 1 0 18 59 1 0 41 81 1 0 27 68 1 0 27 69 1 0 27 70 1 0 32 72 1 0 32 73 1 0 32 74 1 0 15 56 1 0 15 57 1 0 15 58 1 0 1 42 1 0 1 43 1 0 1 44 1 0 M END 3D SDF for NP0025541 (Briaexcavatolide K)Mrv1652306192119383D 81 83 0 0 0 0 999 V2000 0.1409 -4.7528 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 -3.6318 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 -3.7735 2.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 -2.4416 0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 -1.2483 1.1899 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3543 -1.0341 1.9143 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4592 -0.7923 0.9021 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7094 -0.7781 1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 0.5213 0.1423 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5182 1.7256 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 0.4680 -0.6318 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4951 1.7724 -1.4539 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7120 2.9107 -0.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1343 4.1075 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 5.1039 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 4.3415 -1.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 1.9441 -2.9098 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2664 2.8143 -3.6964 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 0.6520 -3.7553 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3235 -0.5179 -3.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 -0.6899 -3.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 -2.0197 -3.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9538 0.3576 -3.0718 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5000 0.1837 -1.6256 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7911 -0.4904 -1.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8792 0.3009 -1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1086 -0.5447 -2.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8662 1.5208 -2.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6633 -0.6625 -0.6052 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6320 -1.1144 0.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 -2.3753 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0933 -2.6343 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 -3.1875 -0.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -0.0512 0.2488 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9880 1.0692 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 0.1325 -3.3819 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 1.1700 -3.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5337 1.0537 -2.6862 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5767 2.4743 -2.9838 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9191 3.2434 -4.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 3.3277 -1.9103 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3296 -4.5490 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -4.8751 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 -5.6796 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 -1.4231 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6106 -1.9241 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 -0.2146 2.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -1.6221 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 -0.6594 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 0.5609 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 2.6332 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 1.9329 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 1.5714 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 -0.3487 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5776 1.7897 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 6.0471 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 5.2830 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 4.7364 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 3.5604 -3.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 0.9417 -4.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 -1.3905 -4.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9156 -2.7631 -4.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 -1.8852 -4.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 -2.4445 -3.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5433 1.3547 -3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 0.3660 -3.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 1.1651 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9797 0.1010 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0165 -1.2040 -2.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2532 -1.1273 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 -1.5417 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 -2.5469 2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9256 -1.9280 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4907 -3.6493 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.6977 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 1.8922 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2296 1.4853 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 2.6747 -5.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 4.1934 -4.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 3.5011 -4.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 3.3667 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 23 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 7 8 1 0 0 0 0 21 22 1 0 0 0 0 17 18 1 6 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 21 20 2 0 0 0 0 24 25 1 0 0 0 0 20 19 1 0 0 0 0 29 30 1 0 0 0 0 34 5 1 0 0 0 0 5 4 1 0 0 0 0 11 12 1 0 0 0 0 39 41 1 1 0 0 0 12 17 1 0 0 0 0 11 54 1 6 0 0 0 19 17 1 0 0 0 0 37 38 2 0 0 0 0 25 26 1 0 0 0 0 34 29 1 0 0 0 0 26 27 1 0 0 0 0 6 7 1 0 0 0 0 26 28 2 0 0 0 0 29 24 1 0 0 0 0 30 31 1 0 0 0 0 6 5 1 0 0 0 0 31 32 1 0 0 0 0 17 39 1 0 0 0 0 31 33 2 0 0 0 0 39 37 1 0 0 0 0 13 14 1 0 0 0 0 37 36 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 24 23 1 0 0 0 0 4 2 1 0 0 0 0 39 40 1 0 0 0 0 2 1 1 0 0 0 0 7 9 1 0 0 0 0 2 3 2 0 0 0 0 34 35 1 1 0 0 0 12 55 1 6 0 0 0 19 36 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 6 0 0 0 9 50 1 6 0 0 0 5 45 1 1 0 0 0 29 71 1 6 0 0 0 24 67 1 1 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 20 61 1 0 0 0 0 19 60 1 6 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 8 49 1 0 0 0 0 18 59 1 0 0 0 0 41 81 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 M END > <DATABASE_ID> NP0025541 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@]([H])([C@@]1([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(O[H])[C@@]([H])(OC(=O)[C@@]1(O[H])C([H])([H])[H])\C([H])=C(C([H])([H])[H])/C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H40O13/c1-12-9-19(37-14(3)29)23(39-16(5)31)26(7)20(38-15(4)30)11-18(33)13(2)22(26)24(40-17(6)32)28(36)21(10-12)41-25(34)27(28,8)35/h10,13,18-24,33,35-36H,9,11H2,1-8H3/b12-10-/t13-,18-,19+,20-,21-,22+,23-,24+,26-,27-,28+/m0/s1 > <INCHI_KEY> ZHECUSALRKIRAJ-PHCICLSSSA-N > <FORMULA> C28H40O13 > <MOLECULAR_WEIGHT> 584.615 > <EXACT_MASS> 584.246891348 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 81 > <JCHEM_AVERAGE_POLARIZABILITY> 57.59898306882909 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R,3R,4R,7S,8Z,11R,12R,13R,14S,16S,17R)-11,12,14-tris(acetyloxy)-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-2-yl acetate > <ALOGPS_LOGP> 0.90 > <JCHEM_LOGP> -0.521762044000001 > <ALOGPS_LOGS> -3.07 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.499606746914782 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.137253425096057 > <JCHEM_PKA_STRONGEST_BASIC> -2.8607037219348657 > <JCHEM_POLAR_SURFACE_AREA> 192.18999999999997 > <JCHEM_REFRACTIVITY> 136.8711 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.92e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,3R,4R,7S,8Z,11R,12R,13R,14S,16S,17R)-11,12,14-tris(acetyloxy)-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-2-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025541 (Briaexcavatolide K)RDKit 3D 81 83 0 0 0 0 0 0 0 0999 V2000 0.1409 -4.7528 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 -3.6318 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 -3.7735 2.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 -2.4416 0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 -1.2483 1.1899 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3543 -1.0341 1.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 -0.7923 0.9021 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7094 -0.7781 1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 0.5213 0.1423 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5182 1.7256 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 0.4680 -0.6318 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4951 1.7724 -1.4539 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7120 2.9107 -0.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1343 4.1075 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 5.1039 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 4.3415 -1.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 1.9441 -2.9098 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2664 2.8143 -3.6964 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 0.6520 -3.7553 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3235 -0.5179 -3.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 -0.6899 -3.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 -2.0197 -3.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9538 0.3576 -3.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.1837 -1.6256 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7911 -0.4904 -1.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8792 0.3009 -1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1086 -0.5447 -2.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8662 1.5208 -2.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6633 -0.6625 -0.6052 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6320 -1.1144 0.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 -2.3753 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0933 -2.6343 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 -3.1875 -0.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -0.0512 0.2488 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9880 1.0692 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 0.1325 -3.3819 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 1.1700 -3.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5337 1.0537 -2.6862 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5767 2.4743 -2.9838 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9191 3.2434 -4.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 3.3277 -1.9103 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3296 -4.5490 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -4.8751 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 -5.6796 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 -1.4231 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6106 -1.9241 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 -0.2146 2.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -1.6221 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 -0.6594 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 0.5609 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 2.6332 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 1.9329 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 1.5714 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 -0.3487 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5776 1.7897 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 6.0471 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 5.2830 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 4.7364 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 3.5604 -3.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 0.9417 -4.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 -1.3905 -4.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9156 -2.7631 -4.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 -1.8852 -4.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 -2.4445 -3.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5433 1.3547 -3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 0.3660 -3.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 1.1651 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9797 0.1010 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0165 -1.2040 -2.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2532 -1.1273 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 -1.5417 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 -2.5469 2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9256 -1.9280 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4907 -3.6493 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.6977 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 1.8922 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2296 1.4853 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 2.6747 -5.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 4.1934 -4.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 3.5011 -4.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 3.3667 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 23 21 1 0 9 10 1 0 9 11 1 0 7 8 1 0 21 22 1 0 17 18 1 6 11 34 1 0 12 13 1 0 21 20 2 0 24 25 1 0 20 19 1 0 29 30 1 0 34 5 1 0 5 4 1 0 11 12 1 0 39 41 1 1 12 17 1 0 11 54 1 6 19 17 1 0 37 38 2 0 25 26 1 0 34 29 1 0 26 27 1 0 6 7 1 0 26 28 2 0 29 24 1 0 30 31 1 0 6 5 1 0 31 32 1 0 17 39 1 0 31 33 2 0 39 37 1 0 13 14 1 0 37 36 1 0 14 15 1 0 14 16 2 0 24 23 1 0 4 2 1 0 39 40 1 0 2 1 1 0 7 9 1 0 2 3 2 0 34 35 1 1 12 55 1 6 19 36 1 0 6 46 1 0 6 47 1 0 7 48 1 6 9 50 1 6 5 45 1 1 29 71 1 6 24 67 1 1 23 65 1 0 23 66 1 0 22 62 1 0 22 63 1 0 22 64 1 0 20 61 1 0 19 60 1 6 40 78 1 0 40 79 1 0 40 80 1 0 35 75 1 0 35 76 1 0 35 77 1 0 10 51 1 0 10 52 1 0 10 53 1 0 8 49 1 0 18 59 1 0 41 81 1 0 27 68 1 0 27 69 1 0 27 70 1 0 32 72 1 0 32 73 1 0 32 74 1 0 15 56 1 0 15 57 1 0 15 58 1 0 1 42 1 0 1 43 1 0 1 44 1 0 M END PDB for NP0025541 (Briaexcavatolide K)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 0.141 -4.753 -0.004 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.138 -3.632 0.949 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.595 -3.773 2.075 0.00 0.00 O+0 HETATM 4 O UNK 0 0.206 -2.442 0.380 0.00 0.00 O+0 HETATM 5 C UNK 0 0.033 -1.248 1.190 0.00 0.00 C+0 HETATM 6 C UNK 0 1.354 -1.034 1.914 0.00 0.00 C+0 HETATM 7 C UNK 0 2.459 -0.792 0.902 0.00 0.00 C+0 HETATM 8 O UNK 0 3.709 -0.778 1.584 0.00 0.00 O+0 HETATM 9 C UNK 0 2.207 0.521 0.142 0.00 0.00 C+0 HETATM 10 C UNK 0 2.518 1.726 1.054 0.00 0.00 C+0 HETATM 11 C UNK 0 0.818 0.468 -0.632 0.00 0.00 C+0 HETATM 12 C UNK 0 0.495 1.772 -1.454 0.00 0.00 C+0 HETATM 13 O UNK 0 0.712 2.911 -0.578 0.00 0.00 O+0 HETATM 14 C UNK 0 0.134 4.107 -0.835 0.00 0.00 C+0 HETATM 15 C UNK 0 0.504 5.104 0.218 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.580 4.341 -1.799 0.00 0.00 O+0 HETATM 17 C UNK 0 1.117 1.944 -2.910 0.00 0.00 C+0 HETATM 18 O UNK 0 0.266 2.814 -3.696 0.00 0.00 O+0 HETATM 19 C UNK 0 1.276 0.652 -3.755 0.00 0.00 C+0 HETATM 20 C UNK 0 0.324 -0.518 -3.830 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.989 -0.690 -3.571 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.639 -2.020 -3.901 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.954 0.358 -3.072 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.500 0.184 -1.626 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.791 -0.490 -1.789 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.879 0.301 -1.984 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.109 -0.545 -2.110 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.866 1.521 -2.050 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.663 -0.663 -0.605 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.632 -1.114 0.412 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.137 -2.375 0.305 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.093 -2.634 1.428 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.857 -3.188 -0.565 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.431 -0.051 0.249 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.988 1.069 1.163 0.00 0.00 C+0 HETATM 36 O UNK 0 2.563 0.133 -3.382 0.00 0.00 O+0 HETATM 37 C UNK 0 3.359 1.170 -3.004 0.00 0.00 C+0 HETATM 38 O UNK 0 4.534 1.054 -2.686 0.00 0.00 O+0 HETATM 39 C UNK 0 2.577 2.474 -2.984 0.00 0.00 C+0 HETATM 40 C UNK 0 2.919 3.243 -4.270 0.00 0.00 C+0 HETATM 41 O UNK 0 2.946 3.328 -1.910 0.00 0.00 O+0 HETATM 42 H UNK 0 -0.330 -4.549 -0.969 0.00 0.00 H+0 HETATM 43 H UNK 0 1.220 -4.875 -0.123 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.282 -5.680 0.394 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.741 -1.423 1.948 0.00 0.00 H+0 HETATM 46 H UNK 0 1.611 -1.924 2.504 0.00 0.00 H+0 HETATM 47 H UNK 0 1.285 -0.215 2.638 0.00 0.00 H+0 HETATM 48 H UNK 0 2.514 -1.622 0.188 0.00 0.00 H+0 HETATM 49 H UNK 0 4.407 -0.659 0.915 0.00 0.00 H+0 HETATM 50 H UNK 0 2.992 0.561 -0.616 0.00 0.00 H+0 HETATM 51 H UNK 0 2.711 2.633 0.481 0.00 0.00 H+0 HETATM 52 H UNK 0 1.733 1.933 1.778 0.00 0.00 H+0 HETATM 53 H UNK 0 3.439 1.571 1.626 0.00 0.00 H+0 HETATM 54 H UNK 0 0.951 -0.349 -1.346 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.578 1.790 -1.583 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.013 6.047 0.022 0.00 0.00 H+0 HETATM 57 H UNK 0 1.582 5.283 0.196 0.00 0.00 H+0 HETATM 58 H UNK 0 0.196 4.736 1.200 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.043 3.560 -3.137 0.00 0.00 H+0 HETATM 60 H UNK 0 1.369 0.942 -4.813 0.00 0.00 H+0 HETATM 61 H UNK 0 0.835 -1.391 -4.248 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.916 -2.763 -4.252 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.384 -1.885 -4.692 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.141 -2.445 -3.029 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.543 1.355 -3.203 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.798 0.366 -3.777 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.695 1.165 -1.180 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.980 0.101 -2.253 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.016 -1.204 -2.977 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.253 -1.127 -1.197 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.292 -1.542 -1.134 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.573 -2.547 2.385 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.926 -1.928 1.376 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.491 -3.649 1.339 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.783 0.698 1.820 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.420 1.892 0.588 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.230 1.485 1.823 0.00 0.00 H+0 HETATM 78 H UNK 0 2.708 2.675 -5.180 0.00 0.00 H+0 HETATM 79 H UNK 0 2.375 4.193 -4.314 0.00 0.00 H+0 HETATM 80 H UNK 0 3.985 3.501 -4.289 0.00 0.00 H+0 HETATM 81 H UNK 0 3.922 3.367 -1.900 0.00 0.00 H+0 CONECT 1 2 42 43 44 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 34 4 6 45 CONECT 6 7 5 46 47 CONECT 7 8 6 9 48 CONECT 8 7 49 CONECT 9 10 11 7 50 CONECT 10 9 51 52 53 CONECT 11 9 34 12 54 CONECT 12 13 11 17 55 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 56 57 58 CONECT 16 14 CONECT 17 18 12 19 39 CONECT 18 17 59 CONECT 19 20 17 36 60 CONECT 20 21 19 61 CONECT 21 23 22 20 CONECT 22 21 62 63 64 CONECT 23 21 24 65 66 CONECT 24 25 29 23 67 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 68 69 70 CONECT 28 26 CONECT 29 30 34 24 71 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 72 73 74 CONECT 33 31 CONECT 34 11 5 29 35 CONECT 35 34 75 76 77 CONECT 36 37 19 CONECT 37 38 39 36 CONECT 38 37 CONECT 39 41 17 37 40 CONECT 40 39 78 79 80 CONECT 41 39 81 CONECT 42 1 CONECT 43 1 CONECT 44 1 CONECT 45 5 CONECT 46 6 CONECT 47 6 CONECT 48 7 CONECT 49 8 CONECT 50 9 CONECT 51 10 CONECT 52 10 CONECT 53 10 CONECT 54 11 CONECT 55 12 CONECT 56 15 CONECT 57 15 CONECT 58 15 CONECT 59 18 CONECT 60 19 CONECT 61 20 CONECT 62 22 CONECT 63 22 CONECT 64 22 CONECT 65 23 CONECT 66 23 CONECT 67 24 CONECT 68 27 CONECT 69 27 CONECT 70 27 CONECT 71 29 CONECT 72 32 CONECT 73 32 CONECT 74 32 CONECT 75 35 CONECT 76 35 CONECT 77 35 CONECT 78 40 CONECT 79 40 CONECT 80 40 CONECT 81 41 MASTER 0 0 0 0 0 0 0 0 81 0 166 0 END SMILES for NP0025541 (Briaexcavatolide K)[H]O[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@]([H])([C@@]1([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(O[H])[C@@]([H])(OC(=O)[C@@]1(O[H])C([H])([H])[H])\C([H])=C(C([H])([H])[H])/C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H] INCHI for NP0025541 (Briaexcavatolide K)InChI=1S/C28H40O13/c1-12-9-19(37-14(3)29)23(39-16(5)31)26(7)20(38-15(4)30)11-18(33)13(2)22(26)24(40-17(6)32)28(36)21(10-12)41-25(34)27(28,8)35/h10,13,18-24,33,35-36H,9,11H2,1-8H3/b12-10-/t13-,18-,19+,20-,21-,22+,23-,24+,26-,27-,28+/m0/s1 3D Structure for NP0025541 (Briaexcavatolide K) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H40O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 584.6150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 584.24689 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R,3R,4R,7S,8Z,11R,12R,13R,14S,16S,17R)-11,12,14-tris(acetyloxy)-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-2-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R,3R,4R,7S,8Z,11R,12R,13R,14S,16S,17R)-11,12,14-tris(acetyloxy)-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-2-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@]([H])([C@@]1([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(O[H])[C@@]([H])(OC(=O)[C@@]1(O[H])C([H])([H])[H])\C([H])=C(C([H])([H])[H])/C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H40O13/c1-12-9-19(37-14(3)29)23(39-16(5)31)26(7)20(38-15(4)30)11-18(33)13(2)22(26)24(40-17(6)32)28(36)21(10-12)41-25(34)27(28,8)35/h10,13,18-24,33,35-36H,9,11H2,1-8H3/b12-10-/t13-,18-,19+,20-,21-,22+,23-,24+,26-,27-,28+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZHECUSALRKIRAJ-PHCICLSSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|