Showing NP-Card for ximaolide B (NP0033104)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 23:44:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:02:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0033104 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | ximaolide B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | ximaolide B is found in Sarcophyton tortuosum. It was first documented in 2007 (Jia, R., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0033104 (ximaolide B)Mrv1652306202101443D 113116 0 0 0 0 999 V2000 2.1478 1.0055 -4.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6316 0.6203 -3.4111 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 0.9449 -2.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 1.5184 -2.4966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 0.5739 -0.9957 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6102 -0.4152 -1.2254 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9462 -1.7588 -1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 -2.3036 -1.6741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 -2.4347 -2.6809 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3928 -3.3635 -3.7924 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1898 -2.5608 -4.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 -4.1362 -4.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1716 -3.0699 -1.7026 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6392 -4.2460 -0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0356 -5.1338 -1.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 -4.3285 0.5727 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4890 -4.9159 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 -5.1842 1.4150 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2772 -4.5619 1.6024 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2658 -3.3812 2.5805 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6308 -2.6968 2.8192 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6591 -3.6778 3.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 -2.0047 1.5709 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4206 -0.7755 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 -0.3636 1.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 -0.0448 -0.1191 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0088 0.9653 0.3228 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5078 2.3370 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 3.1594 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 2.7456 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 4.0419 1.0150 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3068 5.1735 0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 4.1850 2.5479 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5718 5.1207 3.0818 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9781 5.6773 4.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 6.2720 2.2254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 4.3678 3.1137 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8726 3.1509 4.4377 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 5.3123 3.1692 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3929 4.6383 3.2068 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6599 3.6214 2.1126 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9668 2.2255 2.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 4.1238 1.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 3.8828 0.6424 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2914 2.8331 -0.4312 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9309 2.1484 -0.6338 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8869 2.8774 -1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 3.7526 -2.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 2.7304 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 1.8763 -0.3151 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4145 0.7225 -5.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 0.4792 -4.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 2.0898 -4.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 0.0611 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0922 -0.6363 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 -1.6260 -3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0883 -4.0905 -3.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -2.0698 -4.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -3.2177 -5.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 -1.7934 -5.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 -4.8388 -3.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 -3.4551 -4.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 -4.7242 -5.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 -3.4142 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5142 -2.3017 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 -3.3126 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 -4.3037 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 -4.9657 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 -5.9270 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 -6.1676 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 -5.3720 2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 -5.3441 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 -4.2596 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 -2.6310 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 -3.7372 3.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 -1.9281 3.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 -3.1440 3.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 -4.2059 4.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9673 -4.4211 2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 -2.7040 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -1.6634 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -0.7946 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7576 1.0798 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 0.5559 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5216 3.0718 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 4.2259 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 2.7975 2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6088 4.1255 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 4.8878 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6304 3.2068 3.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 4.6240 2.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 6.3121 4.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8633 6.3183 4.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 4.8879 5.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 6.3858 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 3.7820 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 5.9644 4.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 5.9760 2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1565 5.4263 3.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5351 4.1743 4.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5971 1.6763 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0389 1.6623 2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5040 2.2368 3.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 4.7457 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 3.2779 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 2.0511 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 1.8843 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 1.2036 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0914 3.1903 -3.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9147 4.6302 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 4.1176 -3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 3.2953 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 1.5472 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 44 45 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 5 6 1 0 0 0 0 45 46 1 0 0 0 0 14 15 2 0 0 0 0 31 33 1 0 0 0 0 24 25 2 0 0 0 0 33 34 1 0 0 0 0 7 8 2 0 0 0 0 34 37 1 0 0 0 0 9 10 1 0 0 0 0 18 19 1 0 0 0 0 10 11 1 0 0 0 0 30 31 1 0 0 0 0 10 12 1 0 0 0 0 47 49 2 0 0 0 0 16 17 1 0 0 0 0 47 48 1 0 0 0 0 21 22 1 0 0 0 0 5 26 1 0 0 0 0 18 16 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 50 30 1 0 0 0 0 5 50 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 44 41 1 0 0 0 0 28 29 1 0 0 0 0 37 39 1 0 0 0 0 19 20 1 0 0 0 0 3 2 1 0 0 0 0 20 21 1 0 0 0 0 2 1 1 0 0 0 0 21 23 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 6 0 0 0 39 40 1 0 0 0 0 44 43 1 0 0 0 0 41 43 1 0 0 0 0 40 41 1 0 0 0 0 34 36 1 6 0 0 0 31 32 1 0 0 0 0 13 9 1 0 0 0 0 34 35 1 0 0 0 0 6 7 1 0 0 0 0 41 42 1 1 0 0 0 7 9 1 0 0 0 0 50113 1 1 0 0 0 50 49 1 0 0 0 0 26 82 1 6 0 0 0 47 46 1 0 0 0 0 37 38 1 0 0 0 0 49112 1 0 0 0 0 45105 1 0 0 0 0 45106 1 0 0 0 0 46107 1 0 0 0 0 46108 1 0 0 0 0 44104 1 1 0 0 0 39 97 1 0 0 0 0 39 98 1 0 0 0 0 40 99 1 0 0 0 0 40100 1 0 0 0 0 48109 1 0 0 0 0 48110 1 0 0 0 0 48111 1 0 0 0 0 31 88 1 6 0 0 0 33 90 1 0 0 0 0 33 91 1 0 0 0 0 37 96 1 6 0 0 0 18 70 1 0 0 0 0 18 71 1 0 0 0 0 16 66 1 1 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 20 74 1 0 0 0 0 20 75 1 0 0 0 0 21 76 1 1 0 0 0 13 64 1 0 0 0 0 13 65 1 0 0 0 0 9 56 1 6 0 0 0 23 80 1 0 0 0 0 23 81 1 0 0 0 0 6 54 1 0 0 0 0 6 55 1 0 0 0 0 10 57 1 1 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 12 61 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 17 67 1 0 0 0 0 17 68 1 0 0 0 0 17 69 1 0 0 0 0 22 77 1 0 0 0 0 22 78 1 0 0 0 0 22 79 1 0 0 0 0 27 83 1 0 0 0 0 27 84 1 0 0 0 0 29 85 1 0 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 36 95 1 0 0 0 0 32 89 1 0 0 0 0 35 92 1 0 0 0 0 35 93 1 0 0 0 0 35 94 1 0 0 0 0 42101 1 0 0 0 0 42102 1 0 0 0 0 42103 1 0 0 0 0 M END 3D MOL for NP0033104 (ximaolide B)RDKit 3D 113116 0 0 0 0 0 0 0 0999 V2000 2.1478 1.0055 -4.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6316 0.6203 -3.4111 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 0.9449 -2.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 1.5184 -2.4966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 0.5739 -0.9957 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6102 -0.4152 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 -1.7588 -1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 -2.3036 -1.6741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 -2.4347 -2.6809 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3928 -3.3635 -3.7924 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1898 -2.5608 -4.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 -4.1362 -4.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1716 -3.0699 -1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 -4.2460 -0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0356 -5.1338 -1.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 -4.3285 0.5727 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4890 -4.9159 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 -5.1842 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 -4.5619 1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2658 -3.3812 2.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6308 -2.6968 2.8192 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6591 -3.6778 3.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 -2.0047 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 -0.7755 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 -0.3636 1.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 -0.0448 -0.1191 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0088 0.9653 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 2.3370 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 3.1594 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 2.7456 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 4.0419 1.0150 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3068 5.1735 0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 4.1850 2.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5718 5.1207 3.0818 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9781 5.6773 4.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 6.2720 2.2254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 4.3678 3.1137 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8726 3.1509 4.4377 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 5.3123 3.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3929 4.6383 3.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6599 3.6214 2.1126 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9668 2.2255 2.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 4.1238 1.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 3.8828 0.6424 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2914 2.8331 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 2.1484 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 2.8774 -1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 3.7526 -2.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 2.7304 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 1.8763 -0.3151 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4145 0.7225 -5.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 0.4792 -4.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 2.0898 -4.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 0.0611 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0922 -0.6363 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 -1.6260 -3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0883 -4.0905 -3.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -2.0698 -4.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -3.2177 -5.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 -1.7934 -5.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 -4.8388 -3.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 -3.4551 -4.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 -4.7242 -5.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 -3.4142 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5142 -2.3017 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 -3.3126 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 -4.3037 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 -4.9657 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 -5.9270 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 -6.1676 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 -5.3720 2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 -5.3441 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 -4.2596 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 -2.6310 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 -3.7372 3.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 -1.9281 3.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 -3.1440 3.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 -4.2059 4.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9673 -4.4211 2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 -2.7040 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -1.6634 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -0.7946 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7576 1.0798 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 0.5559 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5216 3.0718 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 4.2259 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 2.7975 2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6088 4.1255 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 4.8878 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6304 3.2068 3.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 4.6240 2.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 6.3121 4.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8633 6.3183 4.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 4.8879 5.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 6.3858 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 3.7820 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 5.9644 4.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 5.9760 2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1565 5.4263 3.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5351 4.1743 4.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5971 1.6763 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0389 1.6623 2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5040 2.2368 3.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 4.7457 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 3.2779 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 2.0511 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 1.8843 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 1.2036 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0914 3.1903 -3.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9147 4.6302 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 4.1176 -3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 3.2953 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 1.5472 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 44 45 1 0 23 24 1 0 24 26 1 0 5 6 1 0 45 46 1 0 14 15 2 0 31 33 1 0 24 25 2 0 33 34 1 0 7 8 2 0 34 37 1 0 9 10 1 0 18 19 1 0 10 11 1 0 30 31 1 0 10 12 1 0 47 49 2 0 16 17 1 0 47 48 1 0 21 22 1 0 5 26 1 0 18 16 1 0 13 14 1 0 14 16 1 0 50 30 1 0 5 50 1 0 26 27 1 0 27 28 1 0 28 30 2 0 44 41 1 0 28 29 1 0 37 39 1 0 19 20 1 0 3 2 1 0 20 21 1 0 2 1 1 0 21 23 1 0 3 4 2 0 5 3 1 6 39 40 1 0 44 43 1 0 41 43 1 0 40 41 1 0 34 36 1 6 31 32 1 0 13 9 1 0 34 35 1 0 6 7 1 0 41 42 1 1 7 9 1 0 50113 1 1 50 49 1 0 26 82 1 6 47 46 1 0 37 38 1 0 49112 1 0 45105 1 0 45106 1 0 46107 1 0 46108 1 0 44104 1 1 39 97 1 0 39 98 1 0 40 99 1 0 40100 1 0 48109 1 0 48110 1 0 48111 1 0 31 88 1 6 33 90 1 0 33 91 1 0 37 96 1 6 18 70 1 0 18 71 1 0 16 66 1 1 19 72 1 0 19 73 1 0 20 74 1 0 20 75 1 0 21 76 1 1 13 64 1 0 13 65 1 0 9 56 1 6 23 80 1 0 23 81 1 0 6 54 1 0 6 55 1 0 10 57 1 1 11 58 1 0 11 59 1 0 11 60 1 0 12 61 1 0 12 62 1 0 12 63 1 0 17 67 1 0 17 68 1 0 17 69 1 0 22 77 1 0 22 78 1 0 22 79 1 0 27 83 1 0 27 84 1 0 29 85 1 0 29 86 1 0 29 87 1 0 1 51 1 0 1 52 1 0 1 53 1 0 36 95 1 0 32 89 1 0 35 92 1 0 35 93 1 0 35 94 1 0 42101 1 0 42102 1 0 42103 1 0 M END 3D SDF for NP0033104 (ximaolide B)Mrv1652306202101443D 113116 0 0 0 0 999 V2000 2.1478 1.0055 -4.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6316 0.6203 -3.4111 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 0.9449 -2.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 1.5184 -2.4966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 0.5739 -0.9957 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6102 -0.4152 -1.2254 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9462 -1.7588 -1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 -2.3036 -1.6741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 -2.4347 -2.6809 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3928 -3.3635 -3.7924 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1898 -2.5608 -4.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 -4.1362 -4.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1716 -3.0699 -1.7026 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6392 -4.2460 -0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0356 -5.1338 -1.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 -4.3285 0.5727 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4890 -4.9159 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 -5.1842 1.4150 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2772 -4.5619 1.6024 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2658 -3.3812 2.5805 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6308 -2.6968 2.8192 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6591 -3.6778 3.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 -2.0047 1.5709 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4206 -0.7755 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 -0.3636 1.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 -0.0448 -0.1191 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0088 0.9653 0.3228 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5078 2.3370 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 3.1594 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 2.7456 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 4.0419 1.0150 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3068 5.1735 0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 4.1850 2.5479 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5718 5.1207 3.0818 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9781 5.6773 4.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 6.2720 2.2254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 4.3678 3.1137 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8726 3.1509 4.4377 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 5.3123 3.1692 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3929 4.6383 3.2068 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6599 3.6214 2.1126 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9668 2.2255 2.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 4.1238 1.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 3.8828 0.6424 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2914 2.8331 -0.4312 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9309 2.1484 -0.6338 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8869 2.8774 -1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 3.7526 -2.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 2.7304 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 1.8763 -0.3151 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4145 0.7225 -5.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 0.4792 -4.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 2.0898 -4.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 0.0611 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0922 -0.6363 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 -1.6260 -3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0883 -4.0905 -3.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -2.0698 -4.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -3.2177 -5.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 -1.7934 -5.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 -4.8388 -3.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 -3.4551 -4.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 -4.7242 -5.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 -3.4142 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5142 -2.3017 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 -3.3126 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 -4.3037 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 -4.9657 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 -5.9270 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 -6.1676 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 -5.3720 2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 -5.3441 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 -4.2596 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 -2.6310 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 -3.7372 3.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 -1.9281 3.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 -3.1440 3.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 -4.2059 4.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9673 -4.4211 2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 -2.7040 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -1.6634 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -0.7946 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7576 1.0798 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 0.5559 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5216 3.0718 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 4.2259 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 2.7975 2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6088 4.1255 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 4.8878 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6304 3.2068 3.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 4.6240 2.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 6.3121 4.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8633 6.3183 4.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 4.8879 5.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 6.3858 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 3.7820 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 5.9644 4.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 5.9760 2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1565 5.4263 3.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5351 4.1743 4.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5971 1.6763 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0389 1.6623 2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5040 2.2368 3.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 4.7457 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 3.2779 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 2.0511 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 1.8843 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 1.2036 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0914 3.1903 -3.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9147 4.6302 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 4.1176 -3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 3.2953 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 1.5472 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 44 45 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 5 6 1 0 0 0 0 45 46 1 0 0 0 0 14 15 2 0 0 0 0 31 33 1 0 0 0 0 24 25 2 0 0 0 0 33 34 1 0 0 0 0 7 8 2 0 0 0 0 34 37 1 0 0 0 0 9 10 1 0 0 0 0 18 19 1 0 0 0 0 10 11 1 0 0 0 0 30 31 1 0 0 0 0 10 12 1 0 0 0 0 47 49 2 0 0 0 0 16 17 1 0 0 0 0 47 48 1 0 0 0 0 21 22 1 0 0 0 0 5 26 1 0 0 0 0 18 16 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 50 30 1 0 0 0 0 5 50 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 44 41 1 0 0 0 0 28 29 1 0 0 0 0 37 39 1 0 0 0 0 19 20 1 0 0 0 0 3 2 1 0 0 0 0 20 21 1 0 0 0 0 2 1 1 0 0 0 0 21 23 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 6 0 0 0 39 40 1 0 0 0 0 44 43 1 0 0 0 0 41 43 1 0 0 0 0 40 41 1 0 0 0 0 34 36 1 6 0 0 0 31 32 1 0 0 0 0 13 9 1 0 0 0 0 34 35 1 0 0 0 0 6 7 1 0 0 0 0 41 42 1 1 0 0 0 7 9 1 0 0 0 0 50113 1 1 0 0 0 50 49 1 0 0 0 0 26 82 1 6 0 0 0 47 46 1 0 0 0 0 37 38 1 0 0 0 0 49112 1 0 0 0 0 45105 1 0 0 0 0 45106 1 0 0 0 0 46107 1 0 0 0 0 46108 1 0 0 0 0 44104 1 1 0 0 0 39 97 1 0 0 0 0 39 98 1 0 0 0 0 40 99 1 0 0 0 0 40100 1 0 0 0 0 48109 1 0 0 0 0 48110 1 0 0 0 0 48111 1 0 0 0 0 31 88 1 6 0 0 0 33 90 1 0 0 0 0 33 91 1 0 0 0 0 37 96 1 6 0 0 0 18 70 1 0 0 0 0 18 71 1 0 0 0 0 16 66 1 1 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 20 74 1 0 0 0 0 20 75 1 0 0 0 0 21 76 1 1 0 0 0 13 64 1 0 0 0 0 13 65 1 0 0 0 0 9 56 1 6 0 0 0 23 80 1 0 0 0 0 23 81 1 0 0 0 0 6 54 1 0 0 0 0 6 55 1 0 0 0 0 10 57 1 1 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 12 61 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 17 67 1 0 0 0 0 17 68 1 0 0 0 0 17 69 1 0 0 0 0 22 77 1 0 0 0 0 22 78 1 0 0 0 0 22 79 1 0 0 0 0 27 83 1 0 0 0 0 27 84 1 0 0 0 0 29 85 1 0 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 36 95 1 0 0 0 0 32 89 1 0 0 0 0 35 92 1 0 0 0 0 35 93 1 0 0 0 0 35 94 1 0 0 0 0 42101 1 0 0 0 0 42102 1 0 0 0 0 42103 1 0 0 0 0 M END > <DATABASE_ID> NP0033104 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C2=C(C([H])([H])[H])C([H])([H])[C@@]3([H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[C@@]([H])(C(=O)C([H])([H])[C@@]3(C(=O)OC([H])([H])[H])[C@]2([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@@]2([H])O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(Cl)[C@@](O[H])(C([H])([H])[H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C41H63ClO8/c1-23(2)28-20-31(43)26(5)12-10-11-24(3)18-32(44)29-19-27(6)37-30(41(29,22-33(28)45)38(47)49-9)17-25(4)13-14-36-40(8,50-36)16-15-35(42)39(7,48)21-34(37)46/h17,23-24,26,28-30,34-36,46,48H,10-16,18-22H2,1-9H3/b25-17-/t24-,26+,28-,29+,30-,34-,35+,36-,39-,40-,41+/m1/s1 > <INCHI_KEY> JLHAOQMKTFIUTM-DOAMFMNOSA-N > <FORMULA> C41H63ClO8 > <MOLECULAR_WEIGHT> 719.4 > <EXACT_MASS> 718.4211467 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 113 > <JCHEM_AVERAGE_POLARIZABILITY> 79.22187744713774 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (1R,2R,5R,8S,12R,15R,19R,21R,22S,25R,27R,30Z)-22-chloro-19,21-dihydroxy-8,12,17,21,25,30-hexamethyl-4,7,14-trioxo-5-(propan-2-yl)-26-oxatetracyclo[16.13.0.0^{2,15}.0^{25,27}]hentriaconta-17,30-diene-2-carboxylate > <ALOGPS_LOGP> 4.70 > <JCHEM_LOGP> 6.8097578946666655 > <ALOGPS_LOGS> -5.88 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.645939745714472 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.81734433170168 > <JCHEM_PKA_STRONGEST_BASIC> -3.0194818080002346 > <JCHEM_POLAR_SURFACE_AREA> 130.5 > <JCHEM_REFRACTIVITY> 196.8565 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.52e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (1R,2R,5R,8S,12R,15R,19R,21R,22S,25R,27R,30Z)-22-chloro-19,21-dihydroxy-5-isopropyl-8,12,17,21,25,30-hexamethyl-4,7,14-trioxo-26-oxatetracyclo[16.13.0.0^{2,15}.0^{25,27}]hentriaconta-17,30-diene-2-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0033104 (ximaolide B)RDKit 3D 113116 0 0 0 0 0 0 0 0999 V2000 2.1478 1.0055 -4.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6316 0.6203 -3.4111 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 0.9449 -2.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 1.5184 -2.4966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 0.5739 -0.9957 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6102 -0.4152 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 -1.7588 -1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 -2.3036 -1.6741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 -2.4347 -2.6809 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3928 -3.3635 -3.7924 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1898 -2.5608 -4.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 -4.1362 -4.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1716 -3.0699 -1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 -4.2460 -0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0356 -5.1338 -1.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 -4.3285 0.5727 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4890 -4.9159 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 -5.1842 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 -4.5619 1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2658 -3.3812 2.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6308 -2.6968 2.8192 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6591 -3.6778 3.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 -2.0047 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 -0.7755 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 -0.3636 1.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 -0.0448 -0.1191 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0088 0.9653 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 2.3370 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 3.1594 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 2.7456 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 4.0419 1.0150 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3068 5.1735 0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 4.1850 2.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5718 5.1207 3.0818 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9781 5.6773 4.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 6.2720 2.2254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 4.3678 3.1137 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8726 3.1509 4.4377 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 5.3123 3.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3929 4.6383 3.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6599 3.6214 2.1126 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9668 2.2255 2.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 4.1238 1.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 3.8828 0.6424 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2914 2.8331 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 2.1484 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 2.8774 -1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 3.7526 -2.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 2.7304 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 1.8763 -0.3151 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4145 0.7225 -5.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 0.4792 -4.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 2.0898 -4.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 0.0611 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0922 -0.6363 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 -1.6260 -3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0883 -4.0905 -3.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -2.0698 -4.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -3.2177 -5.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 -1.7934 -5.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 -4.8388 -3.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 -3.4551 -4.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 -4.7242 -5.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 -3.4142 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5142 -2.3017 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 -3.3126 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 -4.3037 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 -4.9657 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 -5.9270 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 -6.1676 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 -5.3720 2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 -5.3441 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 -4.2596 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 -2.6310 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 -3.7372 3.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 -1.9281 3.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 -3.1440 3.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 -4.2059 4.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9673 -4.4211 2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 -2.7040 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -1.6634 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -0.7946 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7576 1.0798 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 0.5559 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5216 3.0718 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 4.2259 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 2.7975 2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6088 4.1255 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 4.8878 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6304 3.2068 3.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 4.6240 2.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 6.3121 4.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8633 6.3183 4.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 4.8879 5.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 6.3858 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 3.7820 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 5.9644 4.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 5.9760 2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1565 5.4263 3.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5351 4.1743 4.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5971 1.6763 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0389 1.6623 2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5040 2.2368 3.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 4.7457 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 3.2779 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 2.0511 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 1.8843 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 1.2036 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0914 3.1903 -3.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9147 4.6302 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 4.1176 -3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 3.2953 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 1.5472 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 44 45 1 0 23 24 1 0 24 26 1 0 5 6 1 0 45 46 1 0 14 15 2 0 31 33 1 0 24 25 2 0 33 34 1 0 7 8 2 0 34 37 1 0 9 10 1 0 18 19 1 0 10 11 1 0 30 31 1 0 10 12 1 0 47 49 2 0 16 17 1 0 47 48 1 0 21 22 1 0 5 26 1 0 18 16 1 0 13 14 1 0 14 16 1 0 50 30 1 0 5 50 1 0 26 27 1 0 27 28 1 0 28 30 2 0 44 41 1 0 28 29 1 0 37 39 1 0 19 20 1 0 3 2 1 0 20 21 1 0 2 1 1 0 21 23 1 0 3 4 2 0 5 3 1 6 39 40 1 0 44 43 1 0 41 43 1 0 40 41 1 0 34 36 1 6 31 32 1 0 13 9 1 0 34 35 1 0 6 7 1 0 41 42 1 1 7 9 1 0 50113 1 1 50 49 1 0 26 82 1 6 47 46 1 0 37 38 1 0 49112 1 0 45105 1 0 45106 1 0 46107 1 0 46108 1 0 44104 1 1 39 97 1 0 39 98 1 0 40 99 1 0 40100 1 0 48109 1 0 48110 1 0 48111 1 0 31 88 1 6 33 90 1 0 33 91 1 0 37 96 1 6 18 70 1 0 18 71 1 0 16 66 1 1 19 72 1 0 19 73 1 0 20 74 1 0 20 75 1 0 21 76 1 1 13 64 1 0 13 65 1 0 9 56 1 6 23 80 1 0 23 81 1 0 6 54 1 0 6 55 1 0 10 57 1 1 11 58 1 0 11 59 1 0 11 60 1 0 12 61 1 0 12 62 1 0 12 63 1 0 17 67 1 0 17 68 1 0 17 69 1 0 22 77 1 0 22 78 1 0 22 79 1 0 27 83 1 0 27 84 1 0 29 85 1 0 29 86 1 0 29 87 1 0 1 51 1 0 1 52 1 0 1 53 1 0 36 95 1 0 32 89 1 0 35 92 1 0 35 93 1 0 35 94 1 0 42101 1 0 42102 1 0 42103 1 0 M END PDB for NP0033104 (ximaolide B)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 2.148 1.006 -4.688 0.00 0.00 C+0 HETATM 2 O UNK 0 1.632 0.620 -3.411 0.00 0.00 O+0 HETATM 3 C UNK 0 2.437 0.945 -2.359 0.00 0.00 C+0 HETATM 4 O UNK 0 3.510 1.518 -2.497 0.00 0.00 O+0 HETATM 5 C UNK 0 1.808 0.574 -0.996 0.00 0.00 C+0 HETATM 6 C UNK 0 0.610 -0.415 -1.225 0.00 0.00 C+0 HETATM 7 C UNK 0 0.946 -1.759 -1.868 0.00 0.00 C+0 HETATM 8 O UNK 0 2.030 -2.304 -1.674 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.169 -2.435 -2.681 0.00 0.00 C+0 HETATM 10 C UNK 0 0.393 -3.364 -3.792 0.00 0.00 C+0 HETATM 11 C UNK 0 1.190 -2.561 -4.831 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.713 -4.136 -4.521 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.172 -3.070 -1.703 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.639 -4.246 -0.891 0.00 0.00 C+0 HETATM 15 O UNK 0 0.036 -5.134 -1.409 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.079 -4.329 0.573 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.489 -4.916 0.617 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.116 -5.184 1.415 0.00 0.00 C+0 HETATM 19 C UNK 0 1.277 -4.562 1.602 0.00 0.00 C+0 HETATM 20 C UNK 0 1.266 -3.381 2.580 0.00 0.00 C+0 HETATM 21 C UNK 0 2.631 -2.697 2.819 0.00 0.00 C+0 HETATM 22 C UNK 0 3.659 -3.678 3.391 0.00 0.00 C+0 HETATM 23 C UNK 0 3.207 -2.005 1.571 0.00 0.00 C+0 HETATM 24 C UNK 0 2.421 -0.776 1.123 0.00 0.00 C+0 HETATM 25 O UNK 0 1.439 -0.364 1.741 0.00 0.00 O+0 HETATM 26 C UNK 0 2.940 -0.045 -0.119 0.00 0.00 C+0 HETATM 27 C UNK 0 4.009 0.965 0.323 0.00 0.00 C+0 HETATM 28 C UNK 0 3.508 2.337 0.701 0.00 0.00 C+0 HETATM 29 C UNK 0 4.573 3.159 1.387 0.00 0.00 C+0 HETATM 30 C UNK 0 2.239 2.746 0.463 0.00 0.00 C+0 HETATM 31 C UNK 0 1.651 4.042 1.015 0.00 0.00 C+0 HETATM 32 O UNK 0 2.307 5.173 0.434 0.00 0.00 O+0 HETATM 33 C UNK 0 1.694 4.185 2.548 0.00 0.00 C+0 HETATM 34 C UNK 0 0.572 5.121 3.082 0.00 0.00 C+0 HETATM 35 C UNK 0 0.978 5.677 4.456 0.00 0.00 C+0 HETATM 36 O UNK 0 0.453 6.272 2.225 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.805 4.368 3.114 0.00 0.00 C+0 HETATM 38 Cl UNK 0 -0.873 3.151 4.438 0.00 0.00 Cl+0 HETATM 39 C UNK 0 -2.019 5.312 3.169 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.393 4.638 3.207 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.660 3.621 2.113 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.967 2.225 2.579 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.608 4.124 1.153 0.00 0.00 O+0 HETATM 44 C UNK 0 -3.293 3.883 0.642 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.291 2.833 -0.431 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.931 2.148 -0.634 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.887 2.877 -1.466 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.399 3.753 -2.586 0.00 0.00 C+0 HETATM 49 C UNK 0 0.449 2.730 -1.320 0.00 0.00 C+0 HETATM 50 C UNK 0 1.229 1.876 -0.315 0.00 0.00 C+0 HETATM 51 H UNK 0 1.415 0.723 -5.448 0.00 0.00 H+0 HETATM 52 H UNK 0 3.085 0.479 -4.896 0.00 0.00 H+0 HETATM 53 H UNK 0 2.290 2.090 -4.733 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.137 0.061 -1.869 0.00 0.00 H+0 HETATM 55 H UNK 0 0.092 -0.636 -0.287 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.704 -1.626 -3.199 0.00 0.00 H+0 HETATM 57 H UNK 0 1.088 -4.090 -3.358 0.00 0.00 H+0 HETATM 58 H UNK 0 2.056 -2.070 -4.378 0.00 0.00 H+0 HETATM 59 H UNK 0 1.569 -3.218 -5.622 0.00 0.00 H+0 HETATM 60 H UNK 0 0.567 -1.793 -5.303 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.221 -4.839 -3.854 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.463 -3.455 -4.936 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.297 -4.724 -5.346 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.068 -3.414 -2.230 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.514 -2.302 -0.999 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.110 -3.313 0.979 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.189 -4.304 0.039 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.859 -4.966 1.647 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.511 -5.927 0.196 0.00 0.00 H+0 HETATM 70 H UNK 0 0.009 -6.168 0.943 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.555 -5.372 2.403 0.00 0.00 H+0 HETATM 72 H UNK 0 1.938 -5.344 1.993 0.00 0.00 H+0 HETATM 73 H UNK 0 1.684 -4.260 0.633 0.00 0.00 H+0 HETATM 74 H UNK 0 0.546 -2.631 2.241 0.00 0.00 H+0 HETATM 75 H UNK 0 0.889 -3.737 3.549 0.00 0.00 H+0 HETATM 76 H UNK 0 2.466 -1.928 3.587 0.00 0.00 H+0 HETATM 77 H UNK 0 4.559 -3.144 3.716 0.00 0.00 H+0 HETATM 78 H UNK 0 3.255 -4.206 4.261 0.00 0.00 H+0 HETATM 79 H UNK 0 3.967 -4.421 2.648 0.00 0.00 H+0 HETATM 80 H UNK 0 3.271 -2.704 0.733 0.00 0.00 H+0 HETATM 81 H UNK 0 4.225 -1.663 1.792 0.00 0.00 H+0 HETATM 82 H UNK 0 3.478 -0.795 -0.712 0.00 0.00 H+0 HETATM 83 H UNK 0 4.758 1.080 -0.470 0.00 0.00 H+0 HETATM 84 H UNK 0 4.559 0.556 1.180 0.00 0.00 H+0 HETATM 85 H UNK 0 5.522 3.072 0.845 0.00 0.00 H+0 HETATM 86 H UNK 0 4.350 4.226 1.428 0.00 0.00 H+0 HETATM 87 H UNK 0 4.729 2.797 2.409 0.00 0.00 H+0 HETATM 88 H UNK 0 0.609 4.125 0.704 0.00 0.00 H+0 HETATM 89 H UNK 0 2.646 4.888 -0.433 0.00 0.00 H+0 HETATM 90 H UNK 0 1.630 3.207 3.038 0.00 0.00 H+0 HETATM 91 H UNK 0 2.658 4.624 2.832 0.00 0.00 H+0 HETATM 92 H UNK 0 0.192 6.312 4.877 0.00 0.00 H+0 HETATM 93 H UNK 0 1.863 6.318 4.363 0.00 0.00 H+0 HETATM 94 H UNK 0 1.214 4.888 5.175 0.00 0.00 H+0 HETATM 95 H UNK 0 1.298 6.386 1.742 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.900 3.782 2.196 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.942 5.964 4.048 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.996 5.976 2.297 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.157 5.426 3.158 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.535 4.174 4.190 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.597 1.676 1.873 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.039 1.662 2.715 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.504 2.237 3.533 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.693 4.746 0.385 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.658 3.278 -1.363 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.021 2.051 -0.191 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.532 1.884 0.351 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.131 1.204 -1.156 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.091 3.190 -3.221 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.915 4.630 -2.183 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.594 4.118 -3.233 0.00 0.00 H+0 HETATM 112 H UNK 0 1.092 3.295 -2.000 0.00 0.00 H+0 HETATM 113 H UNK 0 0.527 1.547 0.460 0.00 0.00 H+0 CONECT 1 2 51 52 53 CONECT 2 3 1 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 6 26 50 3 CONECT 6 5 7 54 55 CONECT 7 8 6 9 CONECT 8 7 CONECT 9 10 13 7 56 CONECT 10 9 11 12 57 CONECT 11 10 58 59 60 CONECT 12 10 61 62 63 CONECT 13 14 9 64 65 CONECT 14 15 13 16 CONECT 15 14 CONECT 16 17 18 14 66 CONECT 17 16 67 68 69 CONECT 18 19 16 70 71 CONECT 19 18 20 72 73 CONECT 20 19 21 74 75 CONECT 21 22 20 23 76 CONECT 22 21 77 78 79 CONECT 23 24 21 80 81 CONECT 24 23 26 25 CONECT 25 24 CONECT 26 24 5 27 82 CONECT 27 26 28 83 84 CONECT 28 27 30 29 CONECT 29 28 85 86 87 CONECT 30 31 50 28 CONECT 31 33 30 32 88 CONECT 32 31 89 CONECT 33 31 34 90 91 CONECT 34 33 37 36 35 CONECT 35 34 92 93 94 CONECT 36 34 95 CONECT 37 34 39 38 96 CONECT 38 37 CONECT 39 37 40 97 98 CONECT 40 39 41 99 100 CONECT 41 44 43 40 42 CONECT 42 41 101 102 103 CONECT 43 44 41 CONECT 44 45 41 43 104 CONECT 45 44 46 105 106 CONECT 46 45 47 107 108 CONECT 47 49 48 46 CONECT 48 47 109 110 111 CONECT 49 47 50 112 CONECT 50 30 5 113 49 CONECT 51 1 CONECT 52 1 CONECT 53 1 CONECT 54 6 CONECT 55 6 CONECT 56 9 CONECT 57 10 CONECT 58 11 CONECT 59 11 CONECT 60 11 CONECT 61 12 CONECT 62 12 CONECT 63 12 CONECT 64 13 CONECT 65 13 CONECT 66 16 CONECT 67 17 CONECT 68 17 CONECT 69 17 CONECT 70 18 CONECT 71 18 CONECT 72 19 CONECT 73 19 CONECT 74 20 CONECT 75 20 CONECT 76 21 CONECT 77 22 CONECT 78 22 CONECT 79 22 CONECT 80 23 CONECT 81 23 CONECT 82 26 CONECT 83 27 CONECT 84 27 CONECT 85 29 CONECT 86 29 CONECT 87 29 CONECT 88 31 CONECT 89 32 CONECT 90 33 CONECT 91 33 CONECT 92 35 CONECT 93 35 CONECT 94 35 CONECT 95 36 CONECT 96 37 CONECT 97 39 CONECT 98 39 CONECT 99 40 CONECT 100 40 CONECT 101 42 CONECT 102 42 CONECT 103 42 CONECT 104 44 CONECT 105 45 CONECT 106 45 CONECT 107 46 CONECT 108 46 CONECT 109 48 CONECT 110 48 CONECT 111 48 CONECT 112 49 CONECT 113 50 MASTER 0 0 0 0 0 0 0 0 113 0 232 0 END SMILES for NP0033104 (ximaolide B)[H]O[C@@]1([H])C2=C(C([H])([H])[H])C([H])([H])[C@@]3([H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[C@@]([H])(C(=O)C([H])([H])[C@@]3(C(=O)OC([H])([H])[H])[C@]2([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@@]2([H])O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(Cl)[C@@](O[H])(C([H])([H])[H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0033104 (ximaolide B)InChI=1S/C41H63ClO8/c1-23(2)28-20-31(43)26(5)12-10-11-24(3)18-32(44)29-19-27(6)37-30(41(29,22-33(28)45)38(47)49-9)17-25(4)13-14-36-40(8,50-36)16-15-35(42)39(7,48)21-34(37)46/h17,23-24,26,28-30,34-36,46,48H,10-16,18-22H2,1-9H3/b25-17-/t24-,26+,28-,29+,30-,34-,35+,36-,39-,40-,41+/m1/s1 3D Structure for NP0033104 (ximaolide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C41H63ClO8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 719.4000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 718.42115 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl (1R,2R,5R,8S,12R,15R,19R,21R,22S,25R,27R,30Z)-22-chloro-19,21-dihydroxy-8,12,17,21,25,30-hexamethyl-4,7,14-trioxo-5-(propan-2-yl)-26-oxatetracyclo[16.13.0.0^{2,15}.0^{25,27}]hentriaconta-17,30-diene-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl (1R,2R,5R,8S,12R,15R,19R,21R,22S,25R,27R,30Z)-22-chloro-19,21-dihydroxy-5-isopropyl-8,12,17,21,25,30-hexamethyl-4,7,14-trioxo-26-oxatetracyclo[16.13.0.0^{2,15}.0^{25,27}]hentriaconta-17,30-diene-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C2=C(C([H])([H])[H])C([H])([H])[C@@]3([H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[C@@]([H])(C(=O)C([H])([H])[C@@]3(C(=O)OC([H])([H])[H])[C@]2([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@@]2([H])O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(Cl)[C@@](O[H])(C([H])([H])[H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C41H63ClO8/c1-23(2)28-20-31(43)26(5)12-10-11-24(3)18-32(44)29-19-27(6)37-30(41(29,22-33(28)45)38(47)49-9)17-25(4)13-14-36-40(8,50-36)16-15-35(42)39(7,48)21-34(37)46/h17,23-24,26,28-30,34-36,46,48H,10-16,18-22H2,1-9H3/b25-17-/t24-,26+,28-,29+,30-,34-,35+,36-,39-,40-,41+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JLHAOQMKTFIUTM-DOAMFMNOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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