Showing NP-Card for spirocaracolitone G (NP0033127)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 23:45:36 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:02:43 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0033127 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | spirocaracolitone G | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | spirocaracolitone G is found in Sinularia maxima x Sinularia polydactyla. It was first documented in 2007 (Asim, M., et al.). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0033127 (spirocaracolitone G)Mrv1652306202101453D 104110 0 0 0 0 999 V2000 -3.7192 -2.5594 5.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6788 -2.5225 4.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1560 -2.8075 3.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 -2.0161 2.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3998 -0.8305 2.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 -2.2751 1.1640 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0756 -3.0905 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7573 -0.9461 0.3628 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9212 -1.0726 -0.9382 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7287 0.2360 -1.4945 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7294 0.7230 -2.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 2.0798 -2.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7670 0.1346 -2.5463 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 -1.7032 -0.5629 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7608 -3.1536 -0.0341 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3995 -4.1850 -0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 -3.5460 0.1626 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4239 -3.0161 -1.1119 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9233 -3.2494 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 -1.5965 -1.4590 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5858 -1.4923 -2.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 -2.5892 -3.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 -0.4174 -3.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 0.8022 -3.2721 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2113 1.2931 -4.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 2.4543 -4.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 3.1266 -4.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 2.8291 -6.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 4.0518 -6.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 4.4488 -7.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3558 3.6273 -8.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 2.4085 -7.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 2.0076 -6.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 0.4893 -2.1059 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6189 -0.3534 -2.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 1.8493 -1.5868 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0461 2.8967 -1.6166 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 4.1677 -1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3165 5.1174 -1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6363 4.4967 -2.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 1.7585 -0.1364 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5945 0.9859 0.7809 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0195 1.0440 2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 -0.4435 0.2851 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6043 -0.2615 -0.9754 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3513 0.7342 -0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 1.4502 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 2.3224 1.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 -3.0208 1.2974 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7156 -4.3156 2.0956 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3106 -4.0447 3.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1291 -4.8490 4.3737 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -1.8967 6.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 -2.2003 5.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6479 -3.5666 6.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8469 0.1081 2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2085 -0.8439 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8805 -0.8121 3.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9477 -3.1520 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1614 -4.1083 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0571 -2.6211 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7294 -0.4997 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -0.2015 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 -1.6946 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7434 1.9755 -3.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8364 2.6515 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 2.6255 -3.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2751 -1.1485 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6638 -5.1067 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2964 -3.8241 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 -4.5101 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 -4.6297 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -3.0848 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 -3.7052 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -2.8758 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 -4.3303 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 -2.8630 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 -2.7563 -3.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 -2.3392 -4.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 -3.5242 -3.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -0.3789 -4.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3122 1.5238 -2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 4.7021 -6.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 5.3997 -8.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 3.9382 -9.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4009 1.7701 -7.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 1.0529 -6.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2995 -0.6524 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 0.2137 -3.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 -1.2478 -3.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8719 2.1427 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 4.7208 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 5.2794 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 6.0709 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 2.7684 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5367 1.2625 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 2.0804 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 0.5785 2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 0.5286 2.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 -0.8867 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 -1.0399 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 -2.3692 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 -5.0623 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 -4.7565 2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 51 3 1 0 0 0 0 3 2 1 0 0 0 0 2 1 1 0 0 0 0 20 45 1 0 0 0 0 51 52 2 0 0 0 0 20 21 1 6 0 0 0 18 19 1 0 0 0 0 34 24 1 0 0 0 0 34 35 1 6 0 0 0 51 50 1 0 0 0 0 24 25 1 0 0 0 0 3 4 2 0 0 0 0 42 43 1 1 0 0 0 4 6 1 0 0 0 0 9 10 1 0 0 0 0 6 7 1 6 0 0 0 49 50 1 0 0 0 0 36 37 1 0 0 0 0 49 6 1 0 0 0 0 45 46 1 1 0 0 0 24 23 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 23 21 2 0 0 0 0 37 38 1 0 0 0 0 34 36 1 0 0 0 0 38 39 1 0 0 0 0 45 44 1 0 0 0 0 42 47 1 0 0 0 0 49 15 1 0 0 0 0 10 11 1 0 0 0 0 6 8 1 0 0 0 0 11 12 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 11 13 2 0 0 0 0 15 14 1 0 0 0 0 26 27 2 0 0 0 0 44 42 1 0 0 0 0 42 41 1 0 0 0 0 33 28 1 0 0 0 0 41 36 1 0 0 0 0 28 29 2 0 0 0 0 34 45 1 0 0 0 0 29 30 1 0 0 0 0 14 20 1 0 0 0 0 30 31 2 0 0 0 0 20 18 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 18 17 1 0 0 0 0 38 40 2 0 0 0 0 46 47 1 0 0 0 0 17 15 1 0 0 0 0 47 48 2 0 0 0 0 21 22 1 0 0 0 0 15 16 1 6 0 0 0 24 82 1 1 0 0 0 23 81 1 0 0 0 0 44100 1 0 0 0 0 44101 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 36 91 1 6 0 0 0 22 78 1 0 0 0 0 22 79 1 0 0 0 0 22 80 1 0 0 0 0 50103 1 0 0 0 0 50104 1 0 0 0 0 49102 1 1 0 0 0 8 62 1 0 0 0 0 8 63 1 0 0 0 0 9 64 1 6 0 0 0 14 68 1 1 0 0 0 18 74 1 6 0 0 0 17 72 1 0 0 0 0 17 73 1 0 0 0 0 5 56 1 0 0 0 0 5 57 1 0 0 0 0 5 58 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 19 75 1 0 0 0 0 19 76 1 0 0 0 0 19 77 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 35 90 1 0 0 0 0 43 97 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 12 65 1 0 0 0 0 12 66 1 0 0 0 0 12 67 1 0 0 0 0 7 59 1 0 0 0 0 7 60 1 0 0 0 0 7 61 1 0 0 0 0 33 87 1 0 0 0 0 29 83 1 0 0 0 0 30 84 1 0 0 0 0 31 85 1 0 0 0 0 32 86 1 0 0 0 0 16 69 1 0 0 0 0 16 70 1 0 0 0 0 16 71 1 0 0 0 0 M END 3D MOL for NP0033127 (spirocaracolitone G)RDKit 3D 104110 0 0 0 0 0 0 0 0999 V2000 -3.7192 -2.5594 5.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6788 -2.5225 4.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1560 -2.8075 3.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 -2.0161 2.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3998 -0.8305 2.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 -2.2751 1.1640 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0756 -3.0905 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7573 -0.9461 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 -1.0726 -0.9382 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7287 0.2360 -1.4945 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7294 0.7230 -2.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 2.0798 -2.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7670 0.1346 -2.5463 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 -1.7032 -0.5629 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7608 -3.1536 -0.0341 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3995 -4.1850 -0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 -3.5460 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -3.0161 -1.1119 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9233 -3.2494 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 -1.5965 -1.4590 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5858 -1.4923 -2.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 -2.5892 -3.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 -0.4174 -3.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 0.8022 -3.2721 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2113 1.2931 -4.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 2.4543 -4.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 3.1266 -4.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 2.8291 -6.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 4.0518 -6.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 4.4488 -7.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3558 3.6273 -8.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 2.4085 -7.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 2.0076 -6.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 0.4893 -2.1059 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6189 -0.3534 -2.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 1.8493 -1.5868 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0461 2.8967 -1.6166 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 4.1677 -1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3165 5.1174 -1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6363 4.4967 -2.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 1.7585 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 0.9859 0.7809 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0195 1.0440 2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 -0.4435 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 -0.2615 -0.9754 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3513 0.7342 -0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 1.4502 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 2.3224 1.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 -3.0208 1.2974 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7156 -4.3156 2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3106 -4.0447 3.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1291 -4.8490 4.3737 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -1.8967 6.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 -2.2003 5.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6479 -3.5666 6.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8469 0.1081 2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2085 -0.8439 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8805 -0.8121 3.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9477 -3.1520 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1614 -4.1083 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0571 -2.6211 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7294 -0.4997 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -0.2015 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 -1.6946 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7434 1.9755 -3.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8364 2.6515 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 2.6255 -3.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2751 -1.1485 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6638 -5.1067 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2964 -3.8241 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 -4.5101 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 -4.6297 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -3.0848 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 -3.7052 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -2.8758 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 -4.3303 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 -2.8630 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 -2.7563 -3.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 -2.3392 -4.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 -3.5242 -3.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -0.3789 -4.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3122 1.5238 -2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 4.7021 -6.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 5.3997 -8.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 3.9382 -9.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4009 1.7701 -7.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 1.0529 -6.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2995 -0.6524 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 0.2137 -3.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 -1.2478 -3.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8719 2.1427 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 4.7208 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 5.2794 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 6.0709 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 2.7684 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5367 1.2625 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 2.0804 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 0.5785 2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 0.5286 2.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 -0.8867 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 -1.0399 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 -2.3692 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 -5.0623 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 -4.7565 2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 51 3 1 0 3 2 1 0 2 1 1 0 20 45 1 0 51 52 2 0 20 21 1 6 18 19 1 0 34 24 1 0 34 35 1 6 51 50 1 0 24 25 1 0 3 4 2 0 42 43 1 1 4 6 1 0 9 10 1 0 6 7 1 6 49 50 1 0 36 37 1 0 49 6 1 0 45 46 1 1 24 23 1 0 25 26 1 0 26 28 1 0 23 21 2 0 37 38 1 0 34 36 1 0 38 39 1 0 45 44 1 0 42 47 1 0 49 15 1 0 10 11 1 0 6 8 1 0 11 12 1 0 8 9 1 0 9 14 1 0 11 13 2 0 15 14 1 0 26 27 2 0 44 42 1 0 42 41 1 0 33 28 1 0 41 36 1 0 28 29 2 0 34 45 1 0 29 30 1 0 14 20 1 0 30 31 2 0 20 18 1 0 31 32 1 0 32 33 2 0 18 17 1 0 38 40 2 0 46 47 1 0 17 15 1 0 47 48 2 0 21 22 1 0 15 16 1 6 24 82 1 1 23 81 1 0 44100 1 0 44101 1 0 41 95 1 0 41 96 1 0 36 91 1 6 22 78 1 0 22 79 1 0 22 80 1 0 50103 1 0 50104 1 0 49102 1 1 8 62 1 0 8 63 1 0 9 64 1 6 14 68 1 1 18 74 1 6 17 72 1 0 17 73 1 0 5 56 1 0 5 57 1 0 5 58 1 0 1 53 1 0 1 54 1 0 1 55 1 0 19 75 1 0 19 76 1 0 19 77 1 0 35 88 1 0 35 89 1 0 35 90 1 0 43 97 1 0 43 98 1 0 43 99 1 0 39 92 1 0 39 93 1 0 39 94 1 0 12 65 1 0 12 66 1 0 12 67 1 0 7 59 1 0 7 60 1 0 7 61 1 0 33 87 1 0 29 83 1 0 30 84 1 0 31 85 1 0 32 86 1 0 16 69 1 0 16 70 1 0 16 71 1 0 M END 3D SDF for NP0033127 (spirocaracolitone G)Mrv1652306202101453D 104110 0 0 0 0 999 V2000 -3.7192 -2.5594 5.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6788 -2.5225 4.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1560 -2.8075 3.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 -2.0161 2.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3998 -0.8305 2.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 -2.2751 1.1640 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0756 -3.0905 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7573 -0.9461 0.3628 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9212 -1.0726 -0.9382 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7287 0.2360 -1.4945 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7294 0.7230 -2.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 2.0798 -2.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7670 0.1346 -2.5463 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 -1.7032 -0.5629 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7608 -3.1536 -0.0341 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3995 -4.1850 -0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 -3.5460 0.1626 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4239 -3.0161 -1.1119 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9233 -3.2494 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 -1.5965 -1.4590 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5858 -1.4923 -2.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 -2.5892 -3.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 -0.4174 -3.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 0.8022 -3.2721 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2113 1.2931 -4.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 2.4543 -4.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 3.1266 -4.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 2.8291 -6.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 4.0518 -6.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 4.4488 -7.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3558 3.6273 -8.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 2.4085 -7.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 2.0076 -6.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 0.4893 -2.1059 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6189 -0.3534 -2.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 1.8493 -1.5868 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0461 2.8967 -1.6166 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 4.1677 -1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3165 5.1174 -1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6363 4.4967 -2.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 1.7585 -0.1364 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5945 0.9859 0.7809 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0195 1.0440 2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 -0.4435 0.2851 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6043 -0.2615 -0.9754 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3513 0.7342 -0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 1.4502 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 2.3224 1.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 -3.0208 1.2974 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7156 -4.3156 2.0956 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3106 -4.0447 3.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1291 -4.8490 4.3737 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -1.8967 6.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 -2.2003 5.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6479 -3.5666 6.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8469 0.1081 2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2085 -0.8439 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8805 -0.8121 3.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9477 -3.1520 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1614 -4.1083 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0571 -2.6211 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7294 -0.4997 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -0.2015 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 -1.6946 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7434 1.9755 -3.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8364 2.6515 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 2.6255 -3.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2751 -1.1485 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6638 -5.1067 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2964 -3.8241 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 -4.5101 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 -4.6297 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -3.0848 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 -3.7052 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -2.8758 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 -4.3303 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 -2.8630 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 -2.7563 -3.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 -2.3392 -4.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 -3.5242 -3.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -0.3789 -4.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3122 1.5238 -2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 4.7021 -6.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 5.3997 -8.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 3.9382 -9.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4009 1.7701 -7.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 1.0529 -6.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2995 -0.6524 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 0.2137 -3.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 -1.2478 -3.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8719 2.1427 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 4.7208 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 5.2794 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 6.0709 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 2.7684 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5367 1.2625 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 2.0804 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 0.5785 2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 0.5286 2.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 -0.8867 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 -1.0399 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 -2.3692 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 -5.0623 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 -4.7565 2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 51 3 1 0 0 0 0 3 2 1 0 0 0 0 2 1 1 0 0 0 0 20 45 1 0 0 0 0 51 52 2 0 0 0 0 20 21 1 6 0 0 0 18 19 1 0 0 0 0 34 24 1 0 0 0 0 34 35 1 6 0 0 0 51 50 1 0 0 0 0 24 25 1 0 0 0 0 3 4 2 0 0 0 0 42 43 1 1 0 0 0 4 6 1 0 0 0 0 9 10 1 0 0 0 0 6 7 1 6 0 0 0 49 50 1 0 0 0 0 36 37 1 0 0 0 0 49 6 1 0 0 0 0 45 46 1 1 0 0 0 24 23 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 23 21 2 0 0 0 0 37 38 1 0 0 0 0 34 36 1 0 0 0 0 38 39 1 0 0 0 0 45 44 1 0 0 0 0 42 47 1 0 0 0 0 49 15 1 0 0 0 0 10 11 1 0 0 0 0 6 8 1 0 0 0 0 11 12 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 11 13 2 0 0 0 0 15 14 1 0 0 0 0 26 27 2 0 0 0 0 44 42 1 0 0 0 0 42 41 1 0 0 0 0 33 28 1 0 0 0 0 41 36 1 0 0 0 0 28 29 2 0 0 0 0 34 45 1 0 0 0 0 29 30 1 0 0 0 0 14 20 1 0 0 0 0 30 31 2 0 0 0 0 20 18 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 18 17 1 0 0 0 0 38 40 2 0 0 0 0 46 47 1 0 0 0 0 17 15 1 0 0 0 0 47 48 2 0 0 0 0 21 22 1 0 0 0 0 15 16 1 6 0 0 0 24 82 1 1 0 0 0 23 81 1 0 0 0 0 44100 1 0 0 0 0 44101 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 36 91 1 6 0 0 0 22 78 1 0 0 0 0 22 79 1 0 0 0 0 22 80 1 0 0 0 0 50103 1 0 0 0 0 50104 1 0 0 0 0 49102 1 1 0 0 0 8 62 1 0 0 0 0 8 63 1 0 0 0 0 9 64 1 6 0 0 0 14 68 1 1 0 0 0 18 74 1 6 0 0 0 17 72 1 0 0 0 0 17 73 1 0 0 0 0 5 56 1 0 0 0 0 5 57 1 0 0 0 0 5 58 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 19 75 1 0 0 0 0 19 76 1 0 0 0 0 19 77 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 35 90 1 0 0 0 0 43 97 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 12 65 1 0 0 0 0 12 66 1 0 0 0 0 12 67 1 0 0 0 0 7 59 1 0 0 0 0 7 60 1 0 0 0 0 7 61 1 0 0 0 0 33 87 1 0 0 0 0 29 83 1 0 0 0 0 30 84 1 0 0 0 0 31 85 1 0 0 0 0 32 86 1 0 0 0 0 16 69 1 0 0 0 0 16 70 1 0 0 0 0 16 71 1 0 0 0 0 M END > <DATABASE_ID> NP0033127 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@@]1([H])C([H])=C(C([H])([H])[H])[C@@]2([C@@]([H])(C([H])([H])[H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2(C(=C(OC([H])([H])[H])C(=O)C([H])([H])[C@@]32[H])C([H])([H])[H])C([H])([H])[H])[C@@]23OC(=O)[C@@](C([H])([H])[H])(C2([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]13C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C42H52O10/c1-22-16-31(51-35(46)27-14-12-11-13-15-27)40(9)32(50-26(5)44)20-37(6)21-41(40,52-36(37)47)42(22)23(2)18-39(8)30-17-28(45)33(48-10)24(3)38(30,7)19-29(34(39)42)49-25(4)43/h11-16,23,29-32,34H,17-21H2,1-10H3/t23-,29+,30+,31-,32-,34-,37+,38+,39-,40-,41+,42-/m0/s1 > <INCHI_KEY> IKJTUCODOYKLLD-DKJOVQMRSA-N > <FORMULA> C42H52O10 > <MOLECULAR_WEIGHT> 716.868 > <EXACT_MASS> 716.356047874 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 104 > <JCHEM_AVERAGE_POLARIZABILITY> 77.195256538465 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1'S,2S,3S,3aS,4R,5'S,5aS,6'R,7'S,9'R,9aS,9bS)-4,7'-bis(acetyloxy)-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecan]-3'-en-5'-yl benzoate > <ALOGPS_LOGP> 5.52 > <JCHEM_LOGP> 5.605884142333331 > <ALOGPS_LOGS> -6.09 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -4.883998864543975 > <JCHEM_POLAR_SURFACE_AREA> 131.5 > <JCHEM_REFRACTIVITY> 190.84560000000008 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.88e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1'S,2S,3S,3aS,4R,5'S,5aS,6'R,7'S,9'R,9aS,9bS)-4,7'-bis(acetyloxy)-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1H-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecan]-3'-en-5'-yl benzoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0033127 (spirocaracolitone G)RDKit 3D 104110 0 0 0 0 0 0 0 0999 V2000 -3.7192 -2.5594 5.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6788 -2.5225 4.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1560 -2.8075 3.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 -2.0161 2.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3998 -0.8305 2.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 -2.2751 1.1640 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0756 -3.0905 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7573 -0.9461 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 -1.0726 -0.9382 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7287 0.2360 -1.4945 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7294 0.7230 -2.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 2.0798 -2.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7670 0.1346 -2.5463 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 -1.7032 -0.5629 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7608 -3.1536 -0.0341 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3995 -4.1850 -0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 -3.5460 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -3.0161 -1.1119 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9233 -3.2494 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 -1.5965 -1.4590 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5858 -1.4923 -2.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 -2.5892 -3.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 -0.4174 -3.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 0.8022 -3.2721 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2113 1.2931 -4.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 2.4543 -4.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 3.1266 -4.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 2.8291 -6.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 4.0518 -6.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 4.4488 -7.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3558 3.6273 -8.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 2.4085 -7.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 2.0076 -6.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 0.4893 -2.1059 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6189 -0.3534 -2.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 1.8493 -1.5868 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0461 2.8967 -1.6166 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 4.1677 -1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3165 5.1174 -1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6363 4.4967 -2.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 1.7585 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 0.9859 0.7809 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0195 1.0440 2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 -0.4435 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 -0.2615 -0.9754 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3513 0.7342 -0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 1.4502 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 2.3224 1.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 -3.0208 1.2974 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7156 -4.3156 2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3106 -4.0447 3.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1291 -4.8490 4.3737 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -1.8967 6.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 -2.2003 5.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6479 -3.5666 6.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8469 0.1081 2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2085 -0.8439 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8805 -0.8121 3.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9477 -3.1520 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1614 -4.1083 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0571 -2.6211 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7294 -0.4997 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -0.2015 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 -1.6946 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7434 1.9755 -3.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8364 2.6515 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 2.6255 -3.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2751 -1.1485 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6638 -5.1067 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2964 -3.8241 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 -4.5101 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 -4.6297 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -3.0848 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 -3.7052 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -2.8758 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 -4.3303 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 -2.8630 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 -2.7563 -3.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 -2.3392 -4.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 -3.5242 -3.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -0.3789 -4.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3122 1.5238 -2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 4.7021 -6.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 5.3997 -8.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 3.9382 -9.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4009 1.7701 -7.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 1.0529 -6.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2995 -0.6524 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 0.2137 -3.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 -1.2478 -3.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8719 2.1427 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 4.7208 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 5.2794 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 6.0709 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 2.7684 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5367 1.2625 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 2.0804 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 0.5785 2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 0.5286 2.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 -0.8867 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 -1.0399 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 -2.3692 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 -5.0623 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 -4.7565 2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 51 3 1 0 3 2 1 0 2 1 1 0 20 45 1 0 51 52 2 0 20 21 1 6 18 19 1 0 34 24 1 0 34 35 1 6 51 50 1 0 24 25 1 0 3 4 2 0 42 43 1 1 4 6 1 0 9 10 1 0 6 7 1 6 49 50 1 0 36 37 1 0 49 6 1 0 45 46 1 1 24 23 1 0 25 26 1 0 26 28 1 0 23 21 2 0 37 38 1 0 34 36 1 0 38 39 1 0 45 44 1 0 42 47 1 0 49 15 1 0 10 11 1 0 6 8 1 0 11 12 1 0 8 9 1 0 9 14 1 0 11 13 2 0 15 14 1 0 26 27 2 0 44 42 1 0 42 41 1 0 33 28 1 0 41 36 1 0 28 29 2 0 34 45 1 0 29 30 1 0 14 20 1 0 30 31 2 0 20 18 1 0 31 32 1 0 32 33 2 0 18 17 1 0 38 40 2 0 46 47 1 0 17 15 1 0 47 48 2 0 21 22 1 0 15 16 1 6 24 82 1 1 23 81 1 0 44100 1 0 44101 1 0 41 95 1 0 41 96 1 0 36 91 1 6 22 78 1 0 22 79 1 0 22 80 1 0 50103 1 0 50104 1 0 49102 1 1 8 62 1 0 8 63 1 0 9 64 1 6 14 68 1 1 18 74 1 6 17 72 1 0 17 73 1 0 5 56 1 0 5 57 1 0 5 58 1 0 1 53 1 0 1 54 1 0 1 55 1 0 19 75 1 0 19 76 1 0 19 77 1 0 35 88 1 0 35 89 1 0 35 90 1 0 43 97 1 0 43 98 1 0 43 99 1 0 39 92 1 0 39 93 1 0 39 94 1 0 12 65 1 0 12 66 1 0 12 67 1 0 7 59 1 0 7 60 1 0 7 61 1 0 33 87 1 0 29 83 1 0 30 84 1 0 31 85 1 0 32 86 1 0 16 69 1 0 16 70 1 0 16 71 1 0 M END PDB for NP0033127 (spirocaracolitone G)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 -3.719 -2.559 5.962 0.00 0.00 C+0 HETATM 2 O UNK 0 -4.679 -2.523 4.909 0.00 0.00 O+0 HETATM 3 C UNK 0 -4.156 -2.808 3.655 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.474 -2.016 2.603 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.400 -0.831 2.795 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.958 -2.275 1.164 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.076 -3.091 0.469 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.757 -0.946 0.363 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.921 -1.073 -0.938 0.00 0.00 C+0 HETATM 10 O UNK 0 -2.729 0.236 -1.494 0.00 0.00 O+0 HETATM 11 C UNK 0 -3.729 0.723 -2.274 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.366 2.080 -2.795 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.767 0.135 -2.546 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.569 -1.703 -0.563 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.761 -3.154 -0.034 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.400 -4.185 -0.989 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.288 -3.546 0.163 0.00 0.00 C+0 HETATM 18 C UNK 0 0.424 -3.016 -1.112 0.00 0.00 C+0 HETATM 19 C UNK 0 1.923 -3.249 -1.004 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.242 -1.597 -1.459 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.586 -1.492 -2.979 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.342 -2.589 -3.695 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.277 -0.417 -3.731 0.00 0.00 C+0 HETATM 24 C UNK 0 0.453 0.802 -3.272 0.00 0.00 C+0 HETATM 25 O UNK 0 1.211 1.293 -4.398 0.00 0.00 O+0 HETATM 26 C UNK 0 0.804 2.454 -4.964 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.156 3.127 -4.624 0.00 0.00 O+0 HETATM 28 C UNK 0 1.709 2.829 -6.084 0.00 0.00 C+0 HETATM 29 C UNK 0 1.487 4.052 -6.732 0.00 0.00 C+0 HETATM 30 C UNK 0 2.309 4.449 -7.789 0.00 0.00 C+0 HETATM 31 C UNK 0 3.356 3.627 -8.204 0.00 0.00 C+0 HETATM 32 C UNK 0 3.583 2.409 -7.565 0.00 0.00 C+0 HETATM 33 C UNK 0 2.763 2.008 -6.508 0.00 0.00 C+0 HETATM 34 C UNK 0 1.427 0.489 -2.106 0.00 0.00 C+0 HETATM 35 C UNK 0 2.619 -0.353 -2.629 0.00 0.00 C+0 HETATM 36 C UNK 0 2.044 1.849 -1.587 0.00 0.00 C+0 HETATM 37 O UNK 0 1.046 2.897 -1.617 0.00 0.00 O+0 HETATM 38 C UNK 0 1.473 4.168 -1.848 0.00 0.00 C+0 HETATM 39 C UNK 0 0.317 5.117 -1.796 0.00 0.00 C+0 HETATM 40 O UNK 0 2.636 4.497 -2.033 0.00 0.00 O+0 HETATM 41 C UNK 0 2.558 1.759 -0.136 0.00 0.00 C+0 HETATM 42 C UNK 0 1.595 0.986 0.781 0.00 0.00 C+0 HETATM 43 C UNK 0 2.019 1.044 2.241 0.00 0.00 C+0 HETATM 44 C UNK 0 1.453 -0.444 0.285 0.00 0.00 C+0 HETATM 45 C UNK 0 0.604 -0.262 -0.975 0.00 0.00 C+0 HETATM 46 O UNK 0 -0.351 0.734 -0.473 0.00 0.00 O+0 HETATM 47 C UNK 0 0.176 1.450 0.570 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.414 2.322 1.183 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.576 -3.021 1.297 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.716 -4.316 2.096 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.311 -4.045 3.459 0.00 0.00 C+0 HETATM 52 O UNK 0 -3.129 -4.849 4.374 0.00 0.00 O+0 HETATM 53 H UNK 0 -4.073 -1.897 6.758 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.736 -2.200 5.639 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.648 -3.567 6.381 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.847 0.108 2.691 0.00 0.00 H+0 HETATM 57 H UNK 0 -6.208 -0.844 2.058 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.880 -0.812 3.778 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.948 -3.152 -0.612 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.161 -4.108 0.860 0.00 0.00 H+0 HETATM 61 H UNK 0 -6.057 -2.621 0.610 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.729 -0.500 0.116 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.263 -0.202 1.004 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.446 -1.695 -1.667 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.743 1.976 -3.686 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.836 2.652 -2.028 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.280 2.626 -3.047 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.275 -1.149 0.340 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.664 -5.107 -0.462 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.296 -3.824 -1.486 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.728 -4.510 -1.786 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.159 -4.630 0.268 0.00 0.00 H+0 HETATM 73 H UNK 0 0.132 -3.085 1.063 0.00 0.00 H+0 HETATM 74 H UNK 0 0.150 -3.705 -1.914 0.00 0.00 H+0 HETATM 75 H UNK 0 2.355 -2.876 -0.077 0.00 0.00 H+0 HETATM 76 H UNK 0 2.117 -4.330 -0.990 0.00 0.00 H+0 HETATM 77 H UNK 0 2.470 -2.863 -1.860 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.320 -2.756 -3.248 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.539 -2.339 -4.745 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.779 -3.524 -3.719 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.599 -0.379 -4.771 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.312 1.524 -2.967 0.00 0.00 H+0 HETATM 83 H UNK 0 0.673 4.702 -6.416 0.00 0.00 H+0 HETATM 84 H UNK 0 2.133 5.400 -8.286 0.00 0.00 H+0 HETATM 85 H UNK 0 3.996 3.938 -9.026 0.00 0.00 H+0 HETATM 86 H UNK 0 4.401 1.770 -7.891 0.00 0.00 H+0 HETATM 87 H UNK 0 2.959 1.053 -6.027 0.00 0.00 H+0 HETATM 88 H UNK 0 3.300 -0.652 -1.828 0.00 0.00 H+0 HETATM 89 H UNK 0 3.226 0.214 -3.345 0.00 0.00 H+0 HETATM 90 H UNK 0 2.287 -1.248 -3.160 0.00 0.00 H+0 HETATM 91 H UNK 0 2.872 2.143 -2.244 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.525 4.721 -2.370 0.00 0.00 H+0 HETATM 93 H UNK 0 0.022 5.279 -0.757 0.00 0.00 H+0 HETATM 94 H UNK 0 0.611 6.071 -2.243 0.00 0.00 H+0 HETATM 95 H UNK 0 2.709 2.768 0.265 0.00 0.00 H+0 HETATM 96 H UNK 0 3.537 1.262 -0.132 0.00 0.00 H+0 HETATM 97 H UNK 0 2.081 2.080 2.592 0.00 0.00 H+0 HETATM 98 H UNK 0 3.000 0.579 2.386 0.00 0.00 H+0 HETATM 99 H UNK 0 1.301 0.529 2.888 0.00 0.00 H+0 HETATM 100 H UNK 0 2.434 -0.887 0.120 0.00 0.00 H+0 HETATM 101 H UNK 0 0.927 -1.040 1.038 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.959 -2.369 1.942 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.341 -5.062 1.600 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.725 -4.757 2.256 0.00 0.00 H+0 CONECT 1 2 53 54 55 CONECT 2 3 1 CONECT 3 51 2 4 CONECT 4 5 3 6 CONECT 5 4 56 57 58 CONECT 6 4 7 49 8 CONECT 7 6 59 60 61 CONECT 8 6 9 62 63 CONECT 9 10 8 14 64 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 65 66 67 CONECT 13 11 CONECT 14 9 15 20 68 CONECT 15 49 14 17 16 CONECT 16 15 69 70 71 CONECT 17 18 15 72 73 CONECT 18 19 20 17 74 CONECT 19 18 75 76 77 CONECT 20 45 21 14 18 CONECT 21 20 23 22 CONECT 22 21 78 79 80 CONECT 23 24 21 81 CONECT 24 34 25 23 82 CONECT 25 24 26 CONECT 26 25 28 27 CONECT 27 26 CONECT 28 26 33 29 CONECT 29 28 30 83 CONECT 30 29 31 84 CONECT 31 30 32 85 CONECT 32 31 33 86 CONECT 33 28 32 87 CONECT 34 24 35 36 45 CONECT 35 34 88 89 90 CONECT 36 37 34 41 91 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 92 93 94 CONECT 40 38 CONECT 41 42 36 95 96 CONECT 42 43 47 44 41 CONECT 43 42 97 98 99 CONECT 44 45 42 100 101 CONECT 45 20 46 44 34 CONECT 46 45 47 CONECT 47 42 46 48 CONECT 48 47 CONECT 49 50 6 15 102 CONECT 50 51 49 103 104 CONECT 51 3 52 50 CONECT 52 51 CONECT 53 1 CONECT 54 1 CONECT 55 1 CONECT 56 5 CONECT 57 5 CONECT 58 5 CONECT 59 7 CONECT 60 7 CONECT 61 7 CONECT 62 8 CONECT 63 8 CONECT 64 9 CONECT 65 12 CONECT 66 12 CONECT 67 12 CONECT 68 14 CONECT 69 16 CONECT 70 16 CONECT 71 16 CONECT 72 17 CONECT 73 17 CONECT 74 18 CONECT 75 19 CONECT 76 19 CONECT 77 19 CONECT 78 22 CONECT 79 22 CONECT 80 22 CONECT 81 23 CONECT 82 24 CONECT 83 29 CONECT 84 30 CONECT 85 31 CONECT 86 32 CONECT 87 33 CONECT 88 35 CONECT 89 35 CONECT 90 35 CONECT 91 36 CONECT 92 39 CONECT 93 39 CONECT 94 39 CONECT 95 41 CONECT 96 41 CONECT 97 43 CONECT 98 43 CONECT 99 43 CONECT 100 44 CONECT 101 44 CONECT 102 49 CONECT 103 50 CONECT 104 50 MASTER 0 0 0 0 0 0 0 0 104 0 220 0 END SMILES for NP0033127 (spirocaracolitone G)[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@@]1([H])C([H])=C(C([H])([H])[H])[C@@]2([C@@]([H])(C([H])([H])[H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2(C(=C(OC([H])([H])[H])C(=O)C([H])([H])[C@@]32[H])C([H])([H])[H])C([H])([H])[H])[C@@]23OC(=O)[C@@](C([H])([H])[H])(C2([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]13C([H])([H])[H] INCHI for NP0033127 (spirocaracolitone G)InChI=1S/C42H52O10/c1-22-16-31(51-35(46)27-14-12-11-13-15-27)40(9)32(50-26(5)44)20-37(6)21-41(40,52-36(37)47)42(22)23(2)18-39(8)30-17-28(45)33(48-10)24(3)38(30,7)19-29(34(39)42)49-25(4)43/h11-16,23,29-32,34H,17-21H2,1-10H3/t23-,29+,30+,31-,32-,34-,37+,38+,39-,40-,41+,42-/m0/s1 3D Structure for NP0033127 (spirocaracolitone G) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C42H52O10 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 716.8680 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 716.35605 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1'S,2S,3S,3aS,4R,5'S,5aS,6'R,7'S,9'R,9aS,9bS)-4,7'-bis(acetyloxy)-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecan]-3'-en-5'-yl benzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1'S,2S,3S,3aS,4R,5'S,5aS,6'R,7'S,9'R,9aS,9bS)-4,7'-bis(acetyloxy)-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1H-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecan]-3'-en-5'-yl benzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@@]1([H])C([H])=C(C([H])([H])[H])[C@@]2([C@@]([H])(C([H])([H])[H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2(C(=C(OC([H])([H])[H])C(=O)C([H])([H])[C@@]32[H])C([H])([H])[H])C([H])([H])[H])[C@@]23OC(=O)[C@@](C([H])([H])[H])(C2([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]13C([H])([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C42H52O10/c1-22-16-31(51-35(46)27-14-12-11-13-15-27)40(9)32(50-26(5)44)20-37(6)21-41(40,52-36(37)47)42(22)23(2)18-39(8)30-17-28(45)33(48-10)24(3)38(30,7)19-29(34(39)42)49-25(4)43/h11-16,23,29-32,34H,17-21H2,1-10H3/t23-,29+,30+,31-,32-,34-,37+,38+,39-,40-,41+,42-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IKJTUCODOYKLLD-DKJOVQMRSA-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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