Showing NP-Card for hypercohin F (NP0043625)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:58:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043625 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | hypercohin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | hypercohin F is found in Hypericum cohaerens and Hypericum perforatum var.angustifolium . It was first documented in 2013 (Liu, X., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043625 (hypercohin F)Mrv1652306212102583D 95 97 0 0 0 0 999 V2000 3.5697 2.6381 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 1.2553 -0.9867 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3545 0.4297 -0.0284 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1112 0.0695 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9036 -0.8579 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 -1.7269 -0.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3898 -1.0494 -1.0476 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2019 0.2812 -1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 0.9025 -2.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 0.8422 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 2.2772 -1.2093 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8203 3.2333 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 3.9448 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 4.8740 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 3.9058 1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 0.0374 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 0.5184 0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9884 -0.1816 1.9421 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3083 -0.1396 2.7490 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7372 1.3052 3.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1843 -0.9068 4.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3559 -0.7566 1.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 -1.5822 1.5572 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7973 -1.3859 0.2249 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2625 -2.4201 -0.8013 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5948 -2.3097 -2.1947 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1383 -3.4528 -3.1037 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6136 -3.3184 -3.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6204 -4.1046 -2.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4731 -5.2910 -2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0407 -3.8271 -3.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0109 -2.2070 -2.1052 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5669 -3.5883 -1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 -1.9273 -3.5731 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0039 -1.6483 -3.8141 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2773 -1.4757 -5.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8294 -2.3688 -6.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0682 -2.0141 -7.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 -3.7649 -5.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 -1.4156 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 -1.7019 1.3039 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2041 2.5805 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6632 3.1938 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 3.2099 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 0.7167 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 1.3770 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4714 1.0080 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 -0.6162 1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3199 0.9611 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 -0.4203 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8144 2.4959 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 2.4500 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 3.3522 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 5.8941 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4313 4.5517 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 4.9061 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 3.5509 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 3.2514 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 4.9089 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 0.3383 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9769 1.8463 3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9285 1.8517 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6771 1.3294 3.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3839 -0.5012 4.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1224 -0.8630 4.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9871 -1.9702 3.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3829 -0.2987 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8893 -2.0155 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 -2.2560 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 -3.4267 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3503 -2.3278 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 -1.3739 -2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 -3.4401 -4.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 -4.4276 -2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 -2.4837 -4.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1216 -5.1734 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 -5.4305 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7646 -6.2069 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6641 -3.6250 -2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4539 -4.6916 -3.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1157 -2.9618 -4.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 -3.6230 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 -4.3817 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -3.8757 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -1.1044 -4.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 -2.8021 -4.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6233 -2.4447 -3.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3075 -0.7168 -3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -0.4946 -5.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7613 -0.9890 -7.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 -2.6866 -8.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 -2.1049 -7.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 -4.0555 -4.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 -4.4877 -6.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.8625 -5.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 8 10 1 0 0 0 0 34 35 1 0 0 0 0 40 41 2 0 0 0 0 35 36 1 0 0 0 0 7 32 1 0 0 0 0 24 25 1 6 0 0 0 28 29 2 3 0 0 0 11 12 1 0 0 0 0 10 11 1 0 0 0 0 7 5 1 1 0 0 0 24 16 1 0 0 0 0 32 33 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 36 37 2 3 0 0 0 29 30 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 8 7 1 0 0 0 0 5 6 2 0 0 0 0 10 16 2 0 0 0 0 5 3 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 24 23 1 0 0 0 0 19 22 1 6 0 0 0 24 40 1 0 0 0 0 18 60 1 1 0 0 0 40 7 1 0 0 0 0 12 13 2 3 0 0 0 29 31 1 0 0 0 0 13 14 1 0 0 0 0 32 26 1 0 0 0 0 13 15 1 0 0 0 0 26 25 1 0 0 0 0 3 2 1 0 0 0 0 8 9 2 0 0 0 0 2 1 1 0 0 0 0 32 34 1 0 0 0 0 3 4 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 26 72 1 6 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 36 89 1 0 0 0 0 12 53 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 3 47 1 1 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 2 45 1 0 0 0 0 2 46 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 4 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 M END 3D MOL for NP0043625 (hypercohin F)RDKit 3D 95 97 0 0 0 0 0 0 0 0999 V2000 3.5697 2.6381 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 1.2553 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3545 0.4297 -0.0284 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1112 0.0695 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9036 -0.8579 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 -1.7269 -0.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3898 -1.0494 -1.0476 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2019 0.2812 -1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 0.9025 -2.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 0.8422 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 2.2772 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8203 3.2333 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 3.9448 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 4.8740 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 3.9058 1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 0.0374 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 0.5184 0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9884 -0.1816 1.9421 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3083 -0.1396 2.7490 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7372 1.3052 3.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1843 -0.9068 4.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3559 -0.7566 1.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 -1.5822 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 -1.3859 0.2249 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2625 -2.4201 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5948 -2.3097 -2.1947 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1383 -3.4528 -3.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6136 -3.3184 -3.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6204 -4.1046 -2.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4731 -5.2910 -2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0407 -3.8271 -3.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0109 -2.2070 -2.1052 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5669 -3.5883 -1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 -1.9273 -3.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -1.6483 -3.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 -1.4757 -5.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8294 -2.3688 -6.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0682 -2.0141 -7.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 -3.7649 -5.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 -1.4156 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 -1.7019 1.3039 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2041 2.5805 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6632 3.1938 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 3.2099 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 0.7167 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 1.3770 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4714 1.0080 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 -0.6162 1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3199 0.9611 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 -0.4203 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8144 2.4959 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 2.4500 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 3.3522 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 5.8941 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4313 4.5517 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 4.9061 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 3.5509 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 3.2514 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 4.9089 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 0.3383 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9769 1.8463 3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9285 1.8517 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6771 1.3294 3.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3839 -0.5012 4.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1224 -0.8630 4.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9871 -1.9702 3.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3829 -0.2987 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8893 -2.0155 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 -2.2560 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 -3.4267 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3503 -2.3278 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 -1.3739 -2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 -3.4401 -4.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 -4.4276 -2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 -2.4837 -4.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1216 -5.1734 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 -5.4305 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7646 -6.2069 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6641 -3.6250 -2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4539 -4.6916 -3.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1157 -2.9618 -4.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 -3.6230 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 -4.3817 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -3.8757 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -1.1044 -4.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 -2.8021 -4.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6233 -2.4447 -3.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3075 -0.7168 -3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -0.4946 -5.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7613 -0.9890 -7.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 -2.6866 -8.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 -2.1049 -7.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 -4.0555 -4.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 -4.4877 -6.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.8625 -5.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 8 10 1 0 34 35 1 0 40 41 2 0 35 36 1 0 7 32 1 0 24 25 1 6 28 29 2 3 11 12 1 0 10 11 1 0 7 5 1 1 24 16 1 0 32 33 1 1 26 27 1 0 27 28 1 0 36 37 2 3 29 30 1 0 37 38 1 0 37 39 1 0 8 7 1 0 5 6 2 0 10 16 2 0 5 3 1 0 16 17 1 0 18 19 1 0 17 18 1 0 19 20 1 0 18 23 1 0 19 21 1 0 24 23 1 0 19 22 1 6 24 40 1 0 18 60 1 1 40 7 1 0 12 13 2 3 29 31 1 0 13 14 1 0 32 26 1 0 13 15 1 0 26 25 1 0 3 2 1 0 8 9 2 0 2 1 1 0 32 34 1 0 3 4 1 0 27 73 1 0 27 74 1 0 28 75 1 0 30 76 1 0 30 77 1 0 30 78 1 0 31 79 1 0 31 80 1 0 31 81 1 0 11 51 1 0 11 52 1 0 23 68 1 0 23 69 1 0 25 70 1 0 25 71 1 0 26 72 1 6 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 36 89 1 0 12 53 1 0 33 82 1 0 33 83 1 0 33 84 1 0 38 90 1 0 38 91 1 0 38 92 1 0 39 93 1 0 39 94 1 0 39 95 1 0 3 47 1 1 20 61 1 0 20 62 1 0 20 63 1 0 21 64 1 0 21 65 1 0 21 66 1 0 22 67 1 0 14 54 1 0 14 55 1 0 14 56 1 0 15 57 1 0 15 58 1 0 15 59 1 0 2 45 1 0 2 46 1 0 1 42 1 0 1 43 1 0 1 44 1 0 4 48 1 0 4 49 1 0 4 50 1 0 M END 3D SDF for NP0043625 (hypercohin F)Mrv1652306212102583D 95 97 0 0 0 0 999 V2000 3.5697 2.6381 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 1.2553 -0.9867 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3545 0.4297 -0.0284 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1112 0.0695 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9036 -0.8579 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 -1.7269 -0.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3898 -1.0494 -1.0476 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2019 0.2812 -1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 0.9025 -2.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 0.8422 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 2.2772 -1.2093 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8203 3.2333 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 3.9448 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 4.8740 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 3.9058 1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 0.0374 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 0.5184 0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9884 -0.1816 1.9421 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3083 -0.1396 2.7490 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7372 1.3052 3.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1843 -0.9068 4.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3559 -0.7566 1.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 -1.5822 1.5572 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7973 -1.3859 0.2249 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2625 -2.4201 -0.8013 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5948 -2.3097 -2.1947 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1383 -3.4528 -3.1037 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6136 -3.3184 -3.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6204 -4.1046 -2.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4731 -5.2910 -2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0407 -3.8271 -3.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0109 -2.2070 -2.1052 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5669 -3.5883 -1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 -1.9273 -3.5731 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0039 -1.6483 -3.8141 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2773 -1.4757 -5.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8294 -2.3688 -6.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0682 -2.0141 -7.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 -3.7649 -5.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 -1.4156 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 -1.7019 1.3039 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2041 2.5805 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6632 3.1938 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 3.2099 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 0.7167 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 1.3770 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4714 1.0080 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 -0.6162 1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3199 0.9611 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 -0.4203 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8144 2.4959 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 2.4500 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 3.3522 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 5.8941 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4313 4.5517 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 4.9061 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 3.5509 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 3.2514 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 4.9089 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 0.3383 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9769 1.8463 3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9285 1.8517 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6771 1.3294 3.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3839 -0.5012 4.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1224 -0.8630 4.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9871 -1.9702 3.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3829 -0.2987 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8893 -2.0155 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 -2.2560 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 -3.4267 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3503 -2.3278 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 -1.3739 -2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 -3.4401 -4.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 -4.4276 -2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 -2.4837 -4.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1216 -5.1734 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 -5.4305 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7646 -6.2069 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6641 -3.6250 -2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4539 -4.6916 -3.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1157 -2.9618 -4.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 -3.6230 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 -4.3817 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -3.8757 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -1.1044 -4.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 -2.8021 -4.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6233 -2.4447 -3.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3075 -0.7168 -3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -0.4946 -5.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7613 -0.9890 -7.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 -2.6866 -8.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 -2.1049 -7.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 -4.0555 -4.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 -4.4877 -6.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.8625 -5.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 8 10 1 0 0 0 0 34 35 1 0 0 0 0 40 41 2 0 0 0 0 35 36 1 0 0 0 0 7 32 1 0 0 0 0 24 25 1 6 0 0 0 28 29 2 3 0 0 0 11 12 1 0 0 0 0 10 11 1 0 0 0 0 7 5 1 1 0 0 0 24 16 1 0 0 0 0 32 33 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 36 37 2 3 0 0 0 29 30 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 8 7 1 0 0 0 0 5 6 2 0 0 0 0 10 16 2 0 0 0 0 5 3 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 24 23 1 0 0 0 0 19 22 1 6 0 0 0 24 40 1 0 0 0 0 18 60 1 1 0 0 0 40 7 1 0 0 0 0 12 13 2 3 0 0 0 29 31 1 0 0 0 0 13 14 1 0 0 0 0 32 26 1 0 0 0 0 13 15 1 0 0 0 0 26 25 1 0 0 0 0 3 2 1 0 0 0 0 8 9 2 0 0 0 0 2 1 1 0 0 0 0 32 34 1 0 0 0 0 3 4 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 26 72 1 6 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 36 89 1 0 0 0 0 12 53 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 3 47 1 1 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 2 45 1 0 0 0 0 2 46 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 4 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 M END > <DATABASE_ID> NP0043625 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])OC2=C(C(=O)[C@@]3(C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)[C@]2(C1([H])[H])C([H])([H])[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C36H54O5/c1-12-25(8)29(37)36-30(38)27(18-16-24(6)7)31-35(32(36)39,21-28(41-31)33(9,10)40)20-26(17-15-23(4)5)34(36,11)19-13-14-22(2)3/h14-16,25-26,28,40H,12-13,17-21H2,1-11H3/t25-,26-,28+,34+,35-,36-/m0/s1 > <INCHI_KEY> FBBDPYYKVMTRAB-MPEBUWIJSA-N > <FORMULA> C36H54O5 > <MOLECULAR_WEIGHT> 566.823 > <EXACT_MASS> 566.397124839 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 95 > <JCHEM_AVERAGE_POLARIZABILITY> 66.92350280426773 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,3R,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-8-[(2S)-2-methylbutanoyl]-9-(4-methylpent-3-en-1-yl)-4-oxatricyclo[6.3.1.0^{1,5}]dodec-5-ene-7,12-dione > <ALOGPS_LOGP> 6.23 > <JCHEM_LOGP> 8.601892883333331 > <ALOGPS_LOGS> -5.79 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.742059676242985 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.306628586719086 > <JCHEM_PKA_STRONGEST_BASIC> -3.10207995916606 > <JCHEM_POLAR_SURFACE_AREA> 80.67000000000002 > <JCHEM_REFRACTIVITY> 170.12100000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.20e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,3R,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-8-[(2S)-2-methylbutanoyl]-9-(4-methylpent-3-en-1-yl)-4-oxatricyclo[6.3.1.0^{1,5}]dodec-5-ene-7,12-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043625 (hypercohin F)RDKit 3D 95 97 0 0 0 0 0 0 0 0999 V2000 3.5697 2.6381 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 1.2553 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3545 0.4297 -0.0284 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1112 0.0695 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9036 -0.8579 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 -1.7269 -0.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3898 -1.0494 -1.0476 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2019 0.2812 -1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 0.9025 -2.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 0.8422 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 2.2772 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8203 3.2333 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 3.9448 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 4.8740 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 3.9058 1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 0.0374 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 0.5184 0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9884 -0.1816 1.9421 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3083 -0.1396 2.7490 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7372 1.3052 3.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1843 -0.9068 4.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3559 -0.7566 1.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 -1.5822 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 -1.3859 0.2249 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2625 -2.4201 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5948 -2.3097 -2.1947 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1383 -3.4528 -3.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6136 -3.3184 -3.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6204 -4.1046 -2.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4731 -5.2910 -2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0407 -3.8271 -3.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0109 -2.2070 -2.1052 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5669 -3.5883 -1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 -1.9273 -3.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -1.6483 -3.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 -1.4757 -5.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8294 -2.3688 -6.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0682 -2.0141 -7.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 -3.7649 -5.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 -1.4156 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 -1.7019 1.3039 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2041 2.5805 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6632 3.1938 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 3.2099 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 0.7167 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 1.3770 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4714 1.0080 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 -0.6162 1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3199 0.9611 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 -0.4203 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8144 2.4959 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 2.4500 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 3.3522 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 5.8941 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4313 4.5517 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 4.9061 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 3.5509 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 3.2514 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 4.9089 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 0.3383 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9769 1.8463 3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9285 1.8517 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6771 1.3294 3.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3839 -0.5012 4.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1224 -0.8630 4.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9871 -1.9702 3.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3829 -0.2987 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8893 -2.0155 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 -2.2560 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 -3.4267 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3503 -2.3278 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 -1.3739 -2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 -3.4401 -4.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 -4.4276 -2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 -2.4837 -4.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1216 -5.1734 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 -5.4305 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7646 -6.2069 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6641 -3.6250 -2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4539 -4.6916 -3.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1157 -2.9618 -4.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 -3.6230 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 -4.3817 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -3.8757 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -1.1044 -4.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 -2.8021 -4.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6233 -2.4447 -3.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3075 -0.7168 -3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -0.4946 -5.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7613 -0.9890 -7.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 -2.6866 -8.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 -2.1049 -7.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 -4.0555 -4.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 -4.4877 -6.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.8625 -5.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 8 10 1 0 34 35 1 0 40 41 2 0 35 36 1 0 7 32 1 0 24 25 1 6 28 29 2 3 11 12 1 0 10 11 1 0 7 5 1 1 24 16 1 0 32 33 1 1 26 27 1 0 27 28 1 0 36 37 2 3 29 30 1 0 37 38 1 0 37 39 1 0 8 7 1 0 5 6 2 0 10 16 2 0 5 3 1 0 16 17 1 0 18 19 1 0 17 18 1 0 19 20 1 0 18 23 1 0 19 21 1 0 24 23 1 0 19 22 1 6 24 40 1 0 18 60 1 1 40 7 1 0 12 13 2 3 29 31 1 0 13 14 1 0 32 26 1 0 13 15 1 0 26 25 1 0 3 2 1 0 8 9 2 0 2 1 1 0 32 34 1 0 3 4 1 0 27 73 1 0 27 74 1 0 28 75 1 0 30 76 1 0 30 77 1 0 30 78 1 0 31 79 1 0 31 80 1 0 31 81 1 0 11 51 1 0 11 52 1 0 23 68 1 0 23 69 1 0 25 70 1 0 25 71 1 0 26 72 1 6 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 36 89 1 0 12 53 1 0 33 82 1 0 33 83 1 0 33 84 1 0 38 90 1 0 38 91 1 0 38 92 1 0 39 93 1 0 39 94 1 0 39 95 1 0 3 47 1 1 20 61 1 0 20 62 1 0 20 63 1 0 21 64 1 0 21 65 1 0 21 66 1 0 22 67 1 0 14 54 1 0 14 55 1 0 14 56 1 0 15 57 1 0 15 58 1 0 15 59 1 0 2 45 1 0 2 46 1 0 1 42 1 0 1 43 1 0 1 44 1 0 4 48 1 0 4 49 1 0 4 50 1 0 M END PDB for NP0043625 (hypercohin F)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 3.570 2.638 -0.452 0.00 0.00 C+0 HETATM 2 C UNK 0 3.229 1.255 -0.987 0.00 0.00 C+0 HETATM 3 C UNK 0 2.354 0.430 -0.028 0.00 0.00 C+0 HETATM 4 C UNK 0 3.111 0.070 1.253 0.00 0.00 C+0 HETATM 5 C UNK 0 1.904 -0.858 -0.740 0.00 0.00 C+0 HETATM 6 O UNK 0 2.744 -1.727 -0.985 0.00 0.00 O+0 HETATM 7 C UNK 0 0.390 -1.049 -1.048 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.202 0.281 -1.565 0.00 0.00 C+0 HETATM 9 O UNK 0 0.316 0.903 -2.493 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.434 0.842 -0.918 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.781 2.277 -1.209 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.820 3.233 -0.550 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.997 3.945 0.581 0.00 0.00 C+0 HETATM 14 C UNK 0 0.080 4.874 1.079 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.224 3.906 1.448 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.134 0.037 -0.101 0.00 0.00 C+0 HETATM 17 O UNK 0 -3.164 0.518 0.688 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.988 -0.182 1.942 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.308 -0.140 2.749 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.737 1.305 3.028 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.184 -0.907 4.066 0.00 0.00 C+0 HETATM 22 O UNK 0 -5.356 -0.757 1.988 0.00 0.00 O+0 HETATM 23 C UNK 0 -2.513 -1.582 1.557 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.797 -1.386 0.225 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.263 -2.420 -0.801 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.595 -2.310 -2.195 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.138 -3.453 -3.104 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.614 -3.318 -3.390 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.620 -4.105 -2.961 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.473 -5.291 -2.048 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.041 -3.827 -3.383 0.00 0.00 C+0 HETATM 32 C UNK 0 0.011 -2.207 -2.105 0.00 0.00 C+0 HETATM 33 C UNK 0 0.567 -3.588 -1.660 0.00 0.00 C+0 HETATM 34 C UNK 0 0.518 -1.927 -3.573 0.00 0.00 C+0 HETATM 35 C UNK 0 2.004 -1.648 -3.814 0.00 0.00 C+0 HETATM 36 C UNK 0 2.277 -1.476 -5.287 0.00 0.00 C+0 HETATM 37 C UNK 0 2.829 -2.369 -6.131 0.00 0.00 C+0 HETATM 38 C UNK 0 3.068 -2.014 -7.575 0.00 0.00 C+0 HETATM 39 C UNK 0 3.246 -3.765 -5.759 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.292 -1.416 0.278 0.00 0.00 C+0 HETATM 41 O UNK 0 0.319 -1.702 1.304 0.00 0.00 O+0 HETATM 42 H UNK 0 4.204 2.580 0.437 0.00 0.00 H+0 HETATM 43 H UNK 0 2.663 3.194 -0.196 0.00 0.00 H+0 HETATM 44 H UNK 0 4.114 3.210 -1.210 0.00 0.00 H+0 HETATM 45 H UNK 0 4.159 0.717 -1.208 0.00 0.00 H+0 HETATM 46 H UNK 0 2.719 1.377 -1.948 0.00 0.00 H+0 HETATM 47 H UNK 0 1.471 1.008 0.261 0.00 0.00 H+0 HETATM 48 H UNK 0 2.534 -0.616 1.879 0.00 0.00 H+0 HETATM 49 H UNK 0 3.320 0.961 1.852 0.00 0.00 H+0 HETATM 50 H UNK 0 4.065 -0.420 1.029 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.814 2.496 -0.923 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.759 2.450 -2.293 0.00 0.00 H+0 HETATM 53 H UNK 0 0.119 3.352 -1.094 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.309 5.894 1.164 0.00 0.00 H+0 HETATM 55 H UNK 0 0.431 4.552 2.064 0.00 0.00 H+0 HETATM 56 H UNK 0 0.945 4.906 0.409 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.964 3.551 2.450 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.008 3.251 1.063 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.654 4.909 1.537 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.199 0.338 2.505 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.977 1.846 3.601 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.928 1.852 2.098 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.677 1.329 3.592 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.384 -0.501 4.694 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.122 -0.863 4.632 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.987 -1.970 3.893 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.383 -0.299 1.127 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.889 -2.015 2.346 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.370 -2.256 1.436 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.082 -3.427 -0.400 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.350 -2.328 -0.916 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.949 -1.374 -2.649 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.648 -3.440 -4.081 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.909 -4.428 -2.666 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.858 -2.484 -4.048 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.122 -5.173 -1.173 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.457 -5.431 -1.673 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.765 -6.207 -2.572 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.664 -3.625 -2.506 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.454 -4.692 -3.913 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.116 -2.962 -4.050 0.00 0.00 H+0 HETATM 82 H UNK 0 1.657 -3.623 -1.640 0.00 0.00 H+0 HETATM 83 H UNK 0 0.270 -4.382 -2.354 0.00 0.00 H+0 HETATM 84 H UNK 0 0.213 -3.876 -0.666 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.067 -1.104 -4.005 0.00 0.00 H+0 HETATM 86 H UNK 0 0.278 -2.802 -4.190 0.00 0.00 H+0 HETATM 87 H UNK 0 2.623 -2.445 -3.396 0.00 0.00 H+0 HETATM 88 H UNK 0 2.308 -0.717 -3.330 0.00 0.00 H+0 HETATM 89 H UNK 0 2.001 -0.495 -5.674 0.00 0.00 H+0 HETATM 90 H UNK 0 2.761 -0.989 -7.808 0.00 0.00 H+0 HETATM 91 H UNK 0 2.504 -2.687 -8.230 0.00 0.00 H+0 HETATM 92 H UNK 0 4.133 -2.105 -7.816 0.00 0.00 H+0 HETATM 93 H UNK 0 2.939 -4.056 -4.751 0.00 0.00 H+0 HETATM 94 H UNK 0 2.795 -4.488 -6.447 0.00 0.00 H+0 HETATM 95 H UNK 0 4.334 -3.862 -5.822 0.00 0.00 H+0 CONECT 1 2 42 43 44 CONECT 2 3 1 45 46 CONECT 3 5 2 4 47 CONECT 4 3 48 49 50 CONECT 5 7 6 3 CONECT 6 5 CONECT 7 32 5 8 40 CONECT 8 10 7 9 CONECT 9 8 CONECT 10 8 11 16 CONECT 11 12 10 51 52 CONECT 12 11 13 53 CONECT 13 12 14 15 CONECT 14 13 54 55 56 CONECT 15 13 57 58 59 CONECT 16 24 10 17 CONECT 17 16 18 CONECT 18 19 17 23 60 CONECT 19 18 20 21 22 CONECT 20 19 61 62 63 CONECT 21 19 64 65 66 CONECT 22 19 67 CONECT 23 18 24 68 69 CONECT 24 25 16 23 40 CONECT 25 24 26 70 71 CONECT 26 27 32 25 72 CONECT 27 26 28 73 74 CONECT 28 29 27 75 CONECT 29 28 30 31 CONECT 30 29 76 77 78 CONECT 31 29 79 80 81 CONECT 32 7 33 26 34 CONECT 33 32 82 83 84 CONECT 34 35 32 85 86 CONECT 35 34 36 87 88 CONECT 36 35 37 89 CONECT 37 36 38 39 CONECT 38 37 90 91 92 CONECT 39 37 93 94 95 CONECT 40 41 24 7 CONECT 41 40 CONECT 42 1 CONECT 43 1 CONECT 44 1 CONECT 45 2 CONECT 46 2 CONECT 47 3 CONECT 48 4 CONECT 49 4 CONECT 50 4 CONECT 51 11 CONECT 52 11 CONECT 53 12 CONECT 54 14 CONECT 55 14 CONECT 56 14 CONECT 57 15 CONECT 58 15 CONECT 59 15 CONECT 60 18 CONECT 61 20 CONECT 62 20 CONECT 63 20 CONECT 64 21 CONECT 65 21 CONECT 66 21 CONECT 67 22 CONECT 68 23 CONECT 69 23 CONECT 70 25 CONECT 71 25 CONECT 72 26 CONECT 73 27 CONECT 74 27 CONECT 75 28 CONECT 76 30 CONECT 77 30 CONECT 78 30 CONECT 79 31 CONECT 80 31 CONECT 81 31 CONECT 82 33 CONECT 83 33 CONECT 84 33 CONECT 85 34 CONECT 86 34 CONECT 87 35 CONECT 88 35 CONECT 89 36 CONECT 90 38 CONECT 91 38 CONECT 92 38 CONECT 93 39 CONECT 94 39 CONECT 95 39 MASTER 0 0 0 0 0 0 0 0 95 0 194 0 END SMILES for NP0043625 (hypercohin F)[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])OC2=C(C(=O)[C@@]3(C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)[C@]2(C1([H])[H])C([H])([H])[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0043625 (hypercohin F)InChI=1S/C36H54O5/c1-12-25(8)29(37)36-30(38)27(18-16-24(6)7)31-35(32(36)39,21-28(41-31)33(9,10)40)20-26(17-15-23(4)5)34(36,11)19-13-14-22(2)3/h14-16,25-26,28,40H,12-13,17-21H2,1-11H3/t25-,26-,28+,34+,35-,36-/m0/s1 3D Structure for NP0043625 (hypercohin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H54O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 566.8230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 566.39712 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,3R,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-8-[(2S)-2-methylbutanoyl]-9-(4-methylpent-3-en-1-yl)-4-oxatricyclo[6.3.1.0^{1,5}]dodec-5-ene-7,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,3R,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-8-[(2S)-2-methylbutanoyl]-9-(4-methylpent-3-en-1-yl)-4-oxatricyclo[6.3.1.0^{1,5}]dodec-5-ene-7,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])OC2=C(C(=O)[C@@]3(C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)[C@]2(C1([H])[H])C([H])([H])[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H54O5/c1-12-25(8)29(37)36-30(38)27(18-16-24(6)7)31-35(32(36)39,21-28(41-31)33(9,10)40)20-26(17-15-23(4)5)34(36,11)19-13-14-22(2)3/h14-16,25-26,28,40H,12-13,17-21H2,1-11H3/t25-,26-,28+,34+,35-,36-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FBBDPYYKVMTRAB-MPEBUWIJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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