Showing NP-Card for Dysoxylumolide B (NP0024439)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 16:49:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:48:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0024439 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Dysoxylumolide B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Dysoxylumolide B is found in Dysoxylum hainanense. It was first documented in 2002 (Luo, X.-D., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0024439 (Dysoxylumolide B)Mrv1652306192118493D 101105 0 0 0 0 999 V2000 -4.6375 -2.0417 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8961 -3.0604 1.0758 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9117 -3.9803 1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8688 -3.8859 0.2770 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5062 -4.5842 -0.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 -3.0059 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 -2.7340 -1.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 -2.5456 0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 -1.7007 0.4556 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3173 -0.2812 0.0648 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5704 -0.2561 -1.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 0.9546 0.5242 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0343 0.5173 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 -0.7011 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 -1.3125 1.8161 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3121 -1.5461 0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 -2.6611 2.4668 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2749 -3.6004 2.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 -3.0565 1.7324 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2266 -4.2458 2.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -5.3388 1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 -6.2050 2.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 -5.7312 3.7809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 -4.5537 3.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 -1.7146 1.6654 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4004 -1.3908 2.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 1.4427 0.6621 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2404 1.8326 -0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 3.1703 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 3.9582 -0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 3.5611 -1.7407 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8471 2.6254 -1.6234 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1440 1.3723 -2.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 1.3260 -3.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 2.2772 -4.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 -0.0755 -4.2143 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0292 -0.0177 -5.6425 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 -0.6792 -3.9896 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7584 0.3149 -4.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 -1.2931 -2.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 2.4001 -0.1821 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5721 3.5359 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4593 2.5054 -0.3172 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1802 2.4409 1.0541 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6643 2.2897 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3167 1.3783 1.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2213 3.2504 0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 4.2760 -0.4109 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1097 3.6926 -1.1448 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5870 3.1826 -2.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 4.7624 -1.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9403 -1.3395 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3364 -1.4545 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2139 -2.5301 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3693 -2.5043 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5046 -4.5411 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6035 -3.4000 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4054 -4.7000 2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 -4.6529 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5144 -3.9838 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6906 -2.1492 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 -0.1615 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9773 -1.1091 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2209 1.1327 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1574 -0.6887 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8699 -2.3265 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 -2.5437 3.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 -4.4702 2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2183 -3.3589 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 -5.4780 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 -7.1519 2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 -4.0617 4.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 -2.1296 3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -0.4224 2.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0915 -1.3559 3.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 2.2774 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 0.9689 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 3.5748 -2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 4.5823 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 3.1161 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4503 -0.7362 -3.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 0.8302 -5.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 -1.4996 -4.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 1.1372 -3.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 0.7419 -5.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.1842 -4.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7561 -1.8050 -2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7483 -0.5409 -1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0079 -2.0337 -2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 4.5189 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 3.6323 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 3.3586 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 1.6091 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 1.5872 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 3.3311 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9166 4.9242 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0487 4.9228 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 2.4133 -2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9986 4.0034 -3.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 2.7592 -3.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 5.3504 -2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 41 32 1 0 0 0 0 41 12 1 0 0 0 0 19 20 1 0 0 0 0 36 37 1 0 0 0 0 25 26 1 1 0 0 0 43 93 1 6 0 0 0 38 39 1 0 0 0 0 9 8 1 0 0 0 0 45 44 1 0 0 0 0 12 64 1 1 0 0 0 20 24 2 0 0 0 0 38 40 1 0 0 0 0 25 14 1 0 0 0 0 47 45 1 0 0 0 0 43 44 1 0 0 0 0 24 23 1 0 0 0 0 23 22 1 0 0 0 0 22 21 2 0 0 0 0 21 20 1 0 0 0 0 49 51 1 6 0 0 0 17 18 1 0 0 0 0 49 50 1 0 0 0 0 15 16 1 0 0 0 0 49 48 1 0 0 0 0 41 42 1 1 0 0 0 14 15 1 0 0 0 0 13 27 1 0 0 0 0 15 17 1 0 0 0 0 8 6 1 0 0 0 0 17 19 1 0 0 0 0 6 7 2 0 0 0 0 19 25 1 0 0 0 0 6 4 1 0 0 0 0 12 13 1 0 0 0 0 4 5 1 0 0 0 0 34 35 2 0 0 0 0 4 2 1 0 0 0 0 43 49 1 0 0 0 0 2 1 1 0 0 0 0 34 36 1 0 0 0 0 2 3 1 0 0 0 0 45 46 2 0 0 0 0 10 11 1 0 0 0 0 12 10 1 0 0 0 0 32 31 1 0 0 0 0 13 14 2 0 0 0 0 31 29 1 0 0 0 0 25 9 1 0 0 0 0 29 30 2 0 0 0 0 9 10 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 0 0 0 0 36 38 1 0 0 0 0 32 33 1 0 0 0 0 34 33 1 0 0 0 0 41 43 1 0 0 0 0 47 48 1 0 0 0 0 50 98 1 0 0 0 0 50 99 1 0 0 0 0 50100 1 0 0 0 0 44 94 1 0 0 0 0 44 95 1 0 0 0 0 48 96 1 0 0 0 0 48 97 1 0 0 0 0 51101 1 0 0 0 0 36 81 1 1 0 0 0 38 83 1 6 0 0 0 37 82 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 15 65 1 1 0 0 0 17 67 1 1 0 0 0 19 69 1 6 0 0 0 9 61 1 6 0 0 0 10 62 1 1 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 32 80 1 6 0 0 0 24 72 1 0 0 0 0 22 71 1 0 0 0 0 21 70 1 0 0 0 0 18 68 1 0 0 0 0 16 66 1 0 0 0 0 42 90 1 0 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 4 59 1 1 0 0 0 5 60 1 0 0 0 0 2 55 1 1 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 3 56 1 0 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 11 63 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 M END 3D MOL for NP0024439 (Dysoxylumolide B)RDKit 3D 101105 0 0 0 0 0 0 0 0999 V2000 -4.6375 -2.0417 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8961 -3.0604 1.0758 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9117 -3.9803 1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8688 -3.8859 0.2770 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5062 -4.5842 -0.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 -3.0059 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 -2.7340 -1.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 -2.5456 0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 -1.7007 0.4556 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3173 -0.2812 0.0648 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5704 -0.2561 -1.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 0.9546 0.5242 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0343 0.5173 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 -0.7011 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 -1.3125 1.8161 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3121 -1.5461 0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 -2.6611 2.4668 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2749 -3.6004 2.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 -3.0565 1.7324 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2266 -4.2458 2.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -5.3388 1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 -6.2050 2.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 -5.7312 3.7809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 -4.5537 3.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 -1.7146 1.6654 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4004 -1.3908 2.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 1.4427 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2404 1.8326 -0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 3.1703 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 3.9582 -0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 3.5611 -1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8471 2.6254 -1.6234 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1440 1.3723 -2.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 1.3260 -3.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 2.2772 -4.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 -0.0755 -4.2143 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0292 -0.0177 -5.6425 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 -0.6792 -3.9896 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7584 0.3149 -4.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 -1.2931 -2.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 2.4001 -0.1821 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5721 3.5359 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4593 2.5054 -0.3172 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1802 2.4409 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6643 2.2897 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3167 1.3783 1.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2213 3.2504 0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 4.2760 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 3.6926 -1.1448 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5870 3.1826 -2.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 4.7624 -1.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9403 -1.3395 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3364 -1.4545 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2139 -2.5301 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3693 -2.5043 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5046 -4.5411 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6035 -3.4000 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4054 -4.7000 2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 -4.6529 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5144 -3.9838 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6906 -2.1492 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 -0.1615 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9773 -1.1091 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2209 1.1327 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1574 -0.6887 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8699 -2.3265 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 -2.5437 3.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 -4.4702 2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2183 -3.3589 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 -5.4780 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 -7.1519 2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 -4.0617 4.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 -2.1296 3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -0.4224 2.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0915 -1.3559 3.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 2.2774 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 0.9689 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 3.5748 -2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 4.5823 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 3.1161 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4503 -0.7362 -3.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 0.8302 -5.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 -1.4996 -4.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 1.1372 -3.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 0.7419 -5.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.1842 -4.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7561 -1.8050 -2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7483 -0.5409 -1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0079 -2.0337 -2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 4.5189 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 3.6323 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 3.3586 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 1.6091 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 1.5872 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 3.3311 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9166 4.9242 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0487 4.9228 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 2.4133 -2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9986 4.0034 -3.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 2.7592 -3.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 5.3504 -2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 41 32 1 0 41 12 1 0 19 20 1 0 36 37 1 0 25 26 1 1 43 93 1 6 38 39 1 0 9 8 1 0 45 44 1 0 12 64 1 1 20 24 2 0 38 40 1 0 25 14 1 0 47 45 1 0 43 44 1 0 24 23 1 0 23 22 1 0 22 21 2 0 21 20 1 0 49 51 1 6 17 18 1 0 49 50 1 0 15 16 1 0 49 48 1 0 41 42 1 1 14 15 1 0 13 27 1 0 15 17 1 0 8 6 1 0 17 19 1 0 6 7 2 0 19 25 1 0 6 4 1 0 12 13 1 0 4 5 1 0 34 35 2 0 4 2 1 0 43 49 1 0 2 1 1 0 34 36 1 0 2 3 1 0 45 46 2 0 10 11 1 0 12 10 1 0 32 31 1 0 13 14 2 0 31 29 1 0 25 9 1 0 29 30 2 0 9 10 1 0 27 28 1 0 29 28 1 0 36 38 1 0 32 33 1 0 34 33 1 0 41 43 1 0 47 48 1 0 50 98 1 0 50 99 1 0 50100 1 0 44 94 1 0 44 95 1 0 48 96 1 0 48 97 1 0 51101 1 0 36 81 1 1 38 83 1 6 37 82 1 0 39 84 1 0 39 85 1 0 39 86 1 0 40 87 1 0 40 88 1 0 40 89 1 0 15 65 1 1 17 67 1 1 19 69 1 6 9 61 1 6 10 62 1 1 26 73 1 0 26 74 1 0 26 75 1 0 32 80 1 6 24 72 1 0 22 71 1 0 21 70 1 0 18 68 1 0 16 66 1 0 42 90 1 0 42 91 1 0 42 92 1 0 27 76 1 0 27 77 1 0 4 59 1 1 5 60 1 0 2 55 1 1 1 52 1 0 1 53 1 0 1 54 1 0 3 56 1 0 3 57 1 0 3 58 1 0 11 63 1 0 31 78 1 0 31 79 1 0 M END 3D SDF for NP0024439 (Dysoxylumolide B)Mrv1652306192118493D 101105 0 0 0 0 999 V2000 -4.6375 -2.0417 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8961 -3.0604 1.0758 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9117 -3.9803 1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8688 -3.8859 0.2770 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5062 -4.5842 -0.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 -3.0059 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 -2.7340 -1.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 -2.5456 0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 -1.7007 0.4556 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3173 -0.2812 0.0648 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5704 -0.2561 -1.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 0.9546 0.5242 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0343 0.5173 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 -0.7011 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 -1.3125 1.8161 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3121 -1.5461 0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 -2.6611 2.4668 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2749 -3.6004 2.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 -3.0565 1.7324 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2266 -4.2458 2.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -5.3388 1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 -6.2050 2.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 -5.7312 3.7809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 -4.5537 3.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 -1.7146 1.6654 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4004 -1.3908 2.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 1.4427 0.6621 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2404 1.8326 -0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 3.1703 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 3.9582 -0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 3.5611 -1.7407 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8471 2.6254 -1.6234 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1440 1.3723 -2.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 1.3260 -3.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 2.2772 -4.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 -0.0755 -4.2143 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0292 -0.0177 -5.6425 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 -0.6792 -3.9896 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7584 0.3149 -4.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 -1.2931 -2.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 2.4001 -0.1821 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5721 3.5359 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4593 2.5054 -0.3172 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1802 2.4409 1.0541 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6643 2.2897 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3167 1.3783 1.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2213 3.2504 0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 4.2760 -0.4109 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1097 3.6926 -1.1448 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5870 3.1826 -2.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 4.7624 -1.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9403 -1.3395 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3364 -1.4545 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2139 -2.5301 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3693 -2.5043 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5046 -4.5411 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6035 -3.4000 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4054 -4.7000 2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 -4.6529 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5144 -3.9838 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6906 -2.1492 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 -0.1615 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9773 -1.1091 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2209 1.1327 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1574 -0.6887 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8699 -2.3265 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 -2.5437 3.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 -4.4702 2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2183 -3.3589 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 -5.4780 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 -7.1519 2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 -4.0617 4.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 -2.1296 3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -0.4224 2.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0915 -1.3559 3.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 2.2774 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 0.9689 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 3.5748 -2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 4.5823 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 3.1161 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4503 -0.7362 -3.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 0.8302 -5.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 -1.4996 -4.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 1.1372 -3.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 0.7419 -5.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.1842 -4.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7561 -1.8050 -2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7483 -0.5409 -1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0079 -2.0337 -2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 4.5189 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 3.6323 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 3.3586 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 1.6091 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 1.5872 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 3.3311 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9166 4.9242 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0487 4.9228 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 2.4133 -2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9986 4.0034 -3.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 2.7592 -3.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 5.3504 -2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 41 32 1 0 0 0 0 41 12 1 0 0 0 0 19 20 1 0 0 0 0 36 37 1 0 0 0 0 25 26 1 1 0 0 0 43 93 1 6 0 0 0 38 39 1 0 0 0 0 9 8 1 0 0 0 0 45 44 1 0 0 0 0 12 64 1 1 0 0 0 20 24 2 0 0 0 0 38 40 1 0 0 0 0 25 14 1 0 0 0 0 47 45 1 0 0 0 0 43 44 1 0 0 0 0 24 23 1 0 0 0 0 23 22 1 0 0 0 0 22 21 2 0 0 0 0 21 20 1 0 0 0 0 49 51 1 6 0 0 0 17 18 1 0 0 0 0 49 50 1 0 0 0 0 15 16 1 0 0 0 0 49 48 1 0 0 0 0 41 42 1 1 0 0 0 14 15 1 0 0 0 0 13 27 1 0 0 0 0 15 17 1 0 0 0 0 8 6 1 0 0 0 0 17 19 1 0 0 0 0 6 7 2 0 0 0 0 19 25 1 0 0 0 0 6 4 1 0 0 0 0 12 13 1 0 0 0 0 4 5 1 0 0 0 0 34 35 2 0 0 0 0 4 2 1 0 0 0 0 43 49 1 0 0 0 0 2 1 1 0 0 0 0 34 36 1 0 0 0 0 2 3 1 0 0 0 0 45 46 2 0 0 0 0 10 11 1 0 0 0 0 12 10 1 0 0 0 0 32 31 1 0 0 0 0 13 14 2 0 0 0 0 31 29 1 0 0 0 0 25 9 1 0 0 0 0 29 30 2 0 0 0 0 9 10 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 0 0 0 0 36 38 1 0 0 0 0 32 33 1 0 0 0 0 34 33 1 0 0 0 0 41 43 1 0 0 0 0 47 48 1 0 0 0 0 50 98 1 0 0 0 0 50 99 1 0 0 0 0 50100 1 0 0 0 0 44 94 1 0 0 0 0 44 95 1 0 0 0 0 48 96 1 0 0 0 0 48 97 1 0 0 0 0 51101 1 0 0 0 0 36 81 1 1 0 0 0 38 83 1 6 0 0 0 37 82 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 15 65 1 1 0 0 0 17 67 1 1 0 0 0 19 69 1 6 0 0 0 9 61 1 6 0 0 0 10 62 1 1 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 32 80 1 6 0 0 0 24 72 1 0 0 0 0 22 71 1 0 0 0 0 21 70 1 0 0 0 0 18 68 1 0 0 0 0 16 66 1 0 0 0 0 42 90 1 0 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 4 59 1 1 0 0 0 5 60 1 0 0 0 0 2 55 1 1 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 3 56 1 0 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 11 63 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 M END > <DATABASE_ID> NP0024439 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])(C(=O)O[C@@]1([H])[C@]([H])(O[H])[C@@]2([H])C(=C3[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C4=C([H])OC([H])=C4[H])[C@]13C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[C@@]([H])(OC(=O)[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)OC([H])([H])[C@]1(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C36H50O15/c1-15(2)26(39)32(44)50-20-11-22(38)48-13-18-24-29(42)28(41)23(17-8-9-47-12-17)36(24,7)31(51-33(45)27(40)16(3)4)30(43)25(18)35(20,6)19-10-21(37)49-14-34(19,5)46/h8-9,12,15-16,19-20,23,25-31,39-43,46H,10-11,13-14H2,1-7H3/t19-,20+,23+,25+,26-,27+,28+,29-,30+,31-,34+,35+,36-/m0/s1 > <INCHI_KEY> OSFKSHHBTMTSNU-DSAUMGNOSA-N > <FORMULA> C36H50O15 > <MOLECULAR_WEIGHT> 722.781 > <EXACT_MASS> 722.31497091 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 101 > <JCHEM_AVERAGE_POLARIZABILITY> 72.10761981721568 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5R,6R,6aS,7R,8R,8aS,9R,10R,11S)-9-(furan-3-yl)-7,10,11-trihydroxy-5-{[(2S)-2-hydroxy-3-methylbutanoyl]oxy}-6-[(4R,5S)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1H,3H,4H,5H,6H,6aH,7H,8H,8aH,9H,10H,11H-indeno[4,5-c]oxocin-8-yl (2R)-2-hydroxy-3-methylbutanoate > <ALOGPS_LOGP> 1.26 > <JCHEM_LOGP> -0.36580925799999914 > <ALOGPS_LOGS> -3.02 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.66821848241488 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.140371867552707 > <JCHEM_PKA_STRONGEST_BASIC> -2.878443365042434 > <JCHEM_POLAR_SURFACE_AREA> 239.71999999999994 > <JCHEM_REFRACTIVITY> 173.61340000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.89e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (5R,6R,6aS,7R,8R,8aS,9R,10R,11S)-9-(furan-3-yl)-7,10,11-trihydroxy-5-{[(2S)-2-hydroxy-3-methylbutanoyl]oxy}-6-[(4R,5S)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1H,4H,5H,6aH,7H,8H,9H,10H,11H-indeno[4,5-c]oxocin-8-yl (2R)-2-hydroxy-3-methylbutanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0024439 (Dysoxylumolide B)RDKit 3D 101105 0 0 0 0 0 0 0 0999 V2000 -4.6375 -2.0417 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8961 -3.0604 1.0758 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9117 -3.9803 1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8688 -3.8859 0.2770 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5062 -4.5842 -0.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 -3.0059 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 -2.7340 -1.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 -2.5456 0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 -1.7007 0.4556 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3173 -0.2812 0.0648 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5704 -0.2561 -1.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 0.9546 0.5242 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0343 0.5173 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 -0.7011 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 -1.3125 1.8161 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3121 -1.5461 0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 -2.6611 2.4668 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2749 -3.6004 2.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 -3.0565 1.7324 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2266 -4.2458 2.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -5.3388 1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 -6.2050 2.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 -5.7312 3.7809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 -4.5537 3.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 -1.7146 1.6654 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4004 -1.3908 2.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 1.4427 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2404 1.8326 -0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 3.1703 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 3.9582 -0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 3.5611 -1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8471 2.6254 -1.6234 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1440 1.3723 -2.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 1.3260 -3.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 2.2772 -4.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 -0.0755 -4.2143 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0292 -0.0177 -5.6425 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 -0.6792 -3.9896 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7584 0.3149 -4.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 -1.2931 -2.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 2.4001 -0.1821 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5721 3.5359 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4593 2.5054 -0.3172 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1802 2.4409 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6643 2.2897 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3167 1.3783 1.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2213 3.2504 0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 4.2760 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 3.6926 -1.1448 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5870 3.1826 -2.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 4.7624 -1.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9403 -1.3395 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3364 -1.4545 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2139 -2.5301 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3693 -2.5043 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5046 -4.5411 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6035 -3.4000 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4054 -4.7000 2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 -4.6529 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5144 -3.9838 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6906 -2.1492 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 -0.1615 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9773 -1.1091 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2209 1.1327 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1574 -0.6887 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8699 -2.3265 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 -2.5437 3.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 -4.4702 2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2183 -3.3589 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 -5.4780 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 -7.1519 2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 -4.0617 4.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 -2.1296 3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -0.4224 2.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0915 -1.3559 3.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 2.2774 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 0.9689 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 3.5748 -2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 4.5823 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 3.1161 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4503 -0.7362 -3.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 0.8302 -5.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 -1.4996 -4.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 1.1372 -3.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 0.7419 -5.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.1842 -4.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7561 -1.8050 -2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7483 -0.5409 -1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0079 -2.0337 -2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 4.5189 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 3.6323 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 3.3586 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 1.6091 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 1.5872 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 3.3311 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9166 4.9242 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0487 4.9228 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 2.4133 -2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9986 4.0034 -3.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 2.7592 -3.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 5.3504 -2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 41 32 1 0 41 12 1 0 19 20 1 0 36 37 1 0 25 26 1 1 43 93 1 6 38 39 1 0 9 8 1 0 45 44 1 0 12 64 1 1 20 24 2 0 38 40 1 0 25 14 1 0 47 45 1 0 43 44 1 0 24 23 1 0 23 22 1 0 22 21 2 0 21 20 1 0 49 51 1 6 17 18 1 0 49 50 1 0 15 16 1 0 49 48 1 0 41 42 1 1 14 15 1 0 13 27 1 0 15 17 1 0 8 6 1 0 17 19 1 0 6 7 2 0 19 25 1 0 6 4 1 0 12 13 1 0 4 5 1 0 34 35 2 0 4 2 1 0 43 49 1 0 2 1 1 0 34 36 1 0 2 3 1 0 45 46 2 0 10 11 1 0 12 10 1 0 32 31 1 0 13 14 2 0 31 29 1 0 25 9 1 0 29 30 2 0 9 10 1 0 27 28 1 0 29 28 1 0 36 38 1 0 32 33 1 0 34 33 1 0 41 43 1 0 47 48 1 0 50 98 1 0 50 99 1 0 50100 1 0 44 94 1 0 44 95 1 0 48 96 1 0 48 97 1 0 51101 1 0 36 81 1 1 38 83 1 6 37 82 1 0 39 84 1 0 39 85 1 0 39 86 1 0 40 87 1 0 40 88 1 0 40 89 1 0 15 65 1 1 17 67 1 1 19 69 1 6 9 61 1 6 10 62 1 1 26 73 1 0 26 74 1 0 26 75 1 0 32 80 1 6 24 72 1 0 22 71 1 0 21 70 1 0 18 68 1 0 16 66 1 0 42 90 1 0 42 91 1 0 42 92 1 0 27 76 1 0 27 77 1 0 4 59 1 1 5 60 1 0 2 55 1 1 1 52 1 0 1 53 1 0 1 54 1 0 3 56 1 0 3 57 1 0 3 58 1 0 11 63 1 0 31 78 1 0 31 79 1 0 M END PDB for NP0024439 (Dysoxylumolide B)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 -4.638 -2.042 0.204 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.896 -3.060 1.076 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.912 -3.980 1.760 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.869 -3.886 0.277 0.00 0.00 C+0 HETATM 5 O UNK 0 -3.506 -4.584 -0.793 0.00 0.00 O+0 HETATM 6 C UNK 0 -1.726 -3.006 -0.238 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.547 -2.734 -1.420 0.00 0.00 O+0 HETATM 8 O UNK 0 -0.960 -2.546 0.782 0.00 0.00 O+0 HETATM 9 C UNK 0 0.180 -1.701 0.456 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.317 -0.281 0.065 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.570 -0.256 -1.345 0.00 0.00 O+0 HETATM 12 C UNK 0 0.574 0.955 0.524 0.00 0.00 C+0 HETATM 13 C UNK 0 2.034 0.517 0.862 0.00 0.00 C+0 HETATM 14 C UNK 0 2.240 -0.701 1.425 0.00 0.00 C+0 HETATM 15 C UNK 0 3.570 -1.313 1.816 0.00 0.00 C+0 HETATM 16 O UNK 0 4.312 -1.546 0.623 0.00 0.00 O+0 HETATM 17 C UNK 0 3.218 -2.661 2.467 0.00 0.00 C+0 HETATM 18 O UNK 0 4.275 -3.600 2.248 0.00 0.00 O+0 HETATM 19 C UNK 0 1.928 -3.057 1.732 0.00 0.00 C+0 HETATM 20 C UNK 0 1.227 -4.246 2.326 0.00 0.00 C+0 HETATM 21 C UNK 0 0.666 -5.339 1.599 0.00 0.00 C+0 HETATM 22 C UNK 0 0.141 -6.205 2.528 0.00 0.00 C+0 HETATM 23 O UNK 0 0.347 -5.731 3.781 0.00 0.00 O+0 HETATM 24 C UNK 0 1.008 -4.554 3.656 0.00 0.00 C+0 HETATM 25 C UNK 0 1.129 -1.715 1.665 0.00 0.00 C+0 HETATM 26 C UNK 0 0.400 -1.391 2.991 0.00 0.00 C+0 HETATM 27 C UNK 0 3.216 1.443 0.662 0.00 0.00 C+0 HETATM 28 O UNK 0 3.240 1.833 -0.697 0.00 0.00 O+0 HETATM 29 C UNK 0 3.207 3.170 -0.850 0.00 0.00 C+0 HETATM 30 O UNK 0 3.958 3.958 -0.293 0.00 0.00 O+0 HETATM 31 C UNK 0 2.071 3.561 -1.741 0.00 0.00 C+0 HETATM 32 C UNK 0 0.847 2.625 -1.623 0.00 0.00 C+0 HETATM 33 O UNK 0 1.144 1.372 -2.282 0.00 0.00 O+0 HETATM 34 C UNK 0 1.001 1.326 -3.631 0.00 0.00 C+0 HETATM 35 O UNK 0 0.673 2.277 -4.338 0.00 0.00 O+0 HETATM 36 C UNK 0 1.234 -0.076 -4.214 0.00 0.00 C+0 HETATM 37 O UNK 0 1.029 -0.018 -5.643 0.00 0.00 O+0 HETATM 38 C UNK 0 2.630 -0.679 -3.990 0.00 0.00 C+0 HETATM 39 C UNK 0 3.758 0.315 -4.278 0.00 0.00 C+0 HETATM 40 C UNK 0 2.791 -1.293 -2.602 0.00 0.00 C+0 HETATM 41 C UNK 0 0.178 2.400 -0.182 0.00 0.00 C+0 HETATM 42 C UNK 0 0.572 3.536 0.817 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.459 2.505 -0.317 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.180 2.441 1.054 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.664 2.290 0.842 0.00 0.00 C+0 HETATM 46 O UNK 0 -4.317 1.378 1.334 0.00 0.00 O+0 HETATM 47 O UNK 0 -4.221 3.250 0.063 0.00 0.00 O+0 HETATM 48 C UNK 0 -3.342 4.276 -0.411 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.110 3.693 -1.145 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.587 3.183 -2.522 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.189 4.762 -1.342 0.00 0.00 O+0 HETATM 52 H UNK 0 -3.940 -1.339 -0.265 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.336 -1.454 0.809 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.214 -2.530 -0.589 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.369 -2.504 1.862 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.505 -4.541 1.029 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.604 -3.400 2.379 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.405 -4.700 2.412 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.419 -4.653 0.918 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.514 -3.984 -1.563 0.00 0.00 H+0 HETATM 61 H UNK 0 0.691 -2.149 -0.408 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.304 -0.162 0.524 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.977 -1.109 -1.609 0.00 0.00 H+0 HETATM 64 H UNK 0 0.221 1.133 1.551 0.00 0.00 H+0 HETATM 65 H UNK 0 4.157 -0.689 2.496 0.00 0.00 H+0 HETATM 66 H UNK 0 4.870 -2.326 0.823 0.00 0.00 H+0 HETATM 67 H UNK 0 3.070 -2.544 3.546 0.00 0.00 H+0 HETATM 68 H UNK 0 3.955 -4.470 2.554 0.00 0.00 H+0 HETATM 69 H UNK 0 2.218 -3.359 0.713 0.00 0.00 H+0 HETATM 70 H UNK 0 0.648 -5.478 0.527 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.378 -7.152 2.463 0.00 0.00 H+0 HETATM 72 H UNK 0 1.243 -4.062 4.590 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.373 -2.130 3.223 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.106 -0.422 2.962 0.00 0.00 H+0 HETATM 75 H UNK 0 1.091 -1.356 3.840 0.00 0.00 H+0 HETATM 76 H UNK 0 3.145 2.277 1.368 0.00 0.00 H+0 HETATM 77 H UNK 0 4.179 0.969 0.865 0.00 0.00 H+0 HETATM 78 H UNK 0 2.460 3.575 -2.764 0.00 0.00 H+0 HETATM 79 H UNK 0 1.774 4.582 -1.478 0.00 0.00 H+0 HETATM 80 H UNK 0 0.104 3.116 -2.244 0.00 0.00 H+0 HETATM 81 H UNK 0 0.450 -0.736 -3.829 0.00 0.00 H+0 HETATM 82 H UNK 0 0.575 0.830 -5.822 0.00 0.00 H+0 HETATM 83 H UNK 0 2.751 -1.500 -4.711 0.00 0.00 H+0 HETATM 84 H UNK 0 3.769 1.137 -3.556 0.00 0.00 H+0 HETATM 85 H UNK 0 3.660 0.742 -5.281 0.00 0.00 H+0 HETATM 86 H UNK 0 4.732 -0.184 -4.224 0.00 0.00 H+0 HETATM 87 H UNK 0 3.756 -1.805 -2.517 0.00 0.00 H+0 HETATM 88 H UNK 0 2.748 -0.541 -1.814 0.00 0.00 H+0 HETATM 89 H UNK 0 2.008 -2.034 -2.414 0.00 0.00 H+0 HETATM 90 H UNK 0 0.224 4.519 0.495 0.00 0.00 H+0 HETATM 91 H UNK 0 1.640 3.632 0.978 0.00 0.00 H+0 HETATM 92 H UNK 0 0.157 3.359 1.814 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.785 1.609 -0.850 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.857 1.587 1.653 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.014 3.331 1.669 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.917 4.924 -1.083 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.049 4.923 0.426 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.360 2.413 -2.422 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.999 4.003 -3.121 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.770 2.759 -3.111 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.536 5.350 -2.038 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 4 1 3 55 CONECT 3 2 56 57 58 CONECT 4 6 5 2 59 CONECT 5 4 60 CONECT 6 8 7 4 CONECT 7 6 CONECT 8 9 6 CONECT 9 8 25 10 61 CONECT 10 11 12 9 62 CONECT 11 10 63 CONECT 12 41 64 13 10 CONECT 13 27 12 14 CONECT 14 25 15 13 CONECT 15 16 14 17 65 CONECT 16 15 66 CONECT 17 18 15 19 67 CONECT 18 17 68 CONECT 19 20 17 25 69 CONECT 20 19 24 21 CONECT 21 22 20 70 CONECT 22 23 21 71 CONECT 23 24 22 CONECT 24 20 23 72 CONECT 25 26 14 19 9 CONECT 26 25 73 74 75 CONECT 27 13 28 76 77 CONECT 28 27 29 CONECT 29 31 30 28 CONECT 30 29 CONECT 31 32 29 78 79 CONECT 32 41 31 33 80 CONECT 33 32 34 CONECT 34 35 36 33 CONECT 35 34 CONECT 36 37 34 38 81 CONECT 37 36 82 CONECT 38 39 40 36 83 CONECT 39 38 84 85 86 CONECT 40 38 87 88 89 CONECT 41 32 12 42 43 CONECT 42 41 90 91 92 CONECT 43 93 44 49 41 CONECT 44 45 43 94 95 CONECT 45 44 47 46 CONECT 46 45 CONECT 47 45 48 CONECT 48 49 47 96 97 CONECT 49 51 50 48 43 CONECT 50 49 98 99 100 CONECT 51 49 101 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 2 CONECT 56 3 CONECT 57 3 CONECT 58 3 CONECT 59 4 CONECT 60 5 CONECT 61 9 CONECT 62 10 CONECT 63 11 CONECT 64 12 CONECT 65 15 CONECT 66 16 CONECT 67 17 CONECT 68 18 CONECT 69 19 CONECT 70 21 CONECT 71 22 CONECT 72 24 CONECT 73 26 CONECT 74 26 CONECT 75 26 CONECT 76 27 CONECT 77 27 CONECT 78 31 CONECT 79 31 CONECT 80 32 CONECT 81 36 CONECT 82 37 CONECT 83 38 CONECT 84 39 CONECT 85 39 CONECT 86 39 CONECT 87 40 CONECT 88 40 CONECT 89 40 CONECT 90 42 CONECT 91 42 CONECT 92 42 CONECT 93 43 CONECT 94 44 CONECT 95 44 CONECT 96 48 CONECT 97 48 CONECT 98 50 CONECT 99 50 CONECT 100 50 CONECT 101 51 MASTER 0 0 0 0 0 0 0 0 101 0 210 0 END SMILES for NP0024439 (Dysoxylumolide B)[H]O[C@@]([H])(C(=O)O[C@@]1([H])[C@]([H])(O[H])[C@@]2([H])C(=C3[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C4=C([H])OC([H])=C4[H])[C@]13C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[C@@]([H])(OC(=O)[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)OC([H])([H])[C@]1(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0024439 (Dysoxylumolide B)InChI=1S/C36H50O15/c1-15(2)26(39)32(44)50-20-11-22(38)48-13-18-24-29(42)28(41)23(17-8-9-47-12-17)36(24,7)31(51-33(45)27(40)16(3)4)30(43)25(18)35(20,6)19-10-21(37)49-14-34(19,5)46/h8-9,12,15-16,19-20,23,25-31,39-43,46H,10-11,13-14H2,1-7H3/t19-,20+,23+,25+,26-,27+,28+,29-,30+,31-,34+,35+,36-/m0/s1 3D Structure for NP0024439 (Dysoxylumolide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H50O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 722.7810 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 722.31497 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5R,6R,6aS,7R,8R,8aS,9R,10R,11S)-9-(furan-3-yl)-7,10,11-trihydroxy-5-{[(2S)-2-hydroxy-3-methylbutanoyl]oxy}-6-[(4R,5S)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1H,3H,4H,5H,6H,6aH,7H,8H,8aH,9H,10H,11H-indeno[4,5-c]oxocin-8-yl (2R)-2-hydroxy-3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5R,6R,6aS,7R,8R,8aS,9R,10R,11S)-9-(furan-3-yl)-7,10,11-trihydroxy-5-{[(2S)-2-hydroxy-3-methylbutanoyl]oxy}-6-[(4R,5S)-5-hydroxy-5-methyl-2-oxooxan-4-yl]-6,8a-dimethyl-3-oxo-1H,4H,5H,6aH,7H,8H,9H,10H,11H-indeno[4,5-c]oxocin-8-yl (2R)-2-hydroxy-3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]([H])(C(=O)O[C@@]1([H])[C@]([H])(O[H])[C@@]2([H])C(=C3[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C4=C([H])OC([H])=C4[H])[C@]13C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[C@@]([H])(OC(=O)[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)OC([H])([H])[C@]1(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H50O15/c1-15(2)26(39)32(44)50-20-11-22(38)48-13-18-24-29(42)28(41)23(17-8-9-47-12-17)36(24,7)31(51-33(45)27(40)16(3)4)30(43)25(18)35(20,6)19-10-21(37)49-14-34(19,5)46/h8-9,12,15-16,19-20,23,25-31,39-43,46H,10-11,13-14H2,1-7H3/t19-,20+,23+,25+,26-,27+,28+,29-,30+,31-,34+,35+,36-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OSFKSHHBTMTSNU-DSAUMGNOSA-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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