Showing NP-Card for Platyconic acid B (NP0140674)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 21:46:11 UTC | |||||||||||||||
Updated at | 2022-06-29 21:46:11 UTC | |||||||||||||||
NP-MRD ID | NP0140674 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Platyconic acid B | |||||||||||||||
Description | Platyconic acid B is found in Platycodon grandiflorus. | |||||||||||||||
Structure | MOL for NP0140674 (Platyconic acid B)Mrv1652306292223462D 89 98 0 0 1 0 999 V2000 10.6145 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6145 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3770 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9645 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3770 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1395 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7270 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7532 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3977 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1261 1.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 2.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 2.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1730 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5855 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1730 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3480 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9355 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3770 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6770 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0895 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6770 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8520 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3270 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1475 4.0711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3190 4.8781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6045 5.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9914 4.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1403 4.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6182 5.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8109 5.5404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6995 3.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 6 0 0 0 9 8 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 16 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 1 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 27 26 1 6 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 18 31 1 0 0 0 0 31 32 1 1 0 0 0 29 33 1 1 0 0 0 28 34 1 0 0 0 0 34 35 1 0 0 0 0 36 35 1 6 0 0 0 36 37 1 0 0 0 0 27 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 36 41 1 0 0 0 0 41 42 1 1 0 0 0 42 43 1 0 0 0 0 41 44 1 6 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 40 47 1 6 0 0 0 48 47 1 6 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 48 53 1 0 0 0 0 52 54 1 6 0 0 0 54 55 1 0 0 0 0 51 56 1 1 0 0 0 50 57 1 6 0 0 0 49 58 1 1 0 0 0 39 59 1 6 0 0 0 37 60 1 6 0 0 0 28 61 1 6 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 11 64 1 6 0 0 0 10 65 1 6 0 0 0 5 66 1 1 0 0 0 4 67 1 1 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 3 71 1 6 0 0 0 72 71 1 6 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 72 77 1 0 0 0 0 75 78 1 1 0 0 0 74 79 1 6 0 0 0 80 79 1 6 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 80 84 1 0 0 0 0 82 85 1 6 0 0 0 85 86 1 0 0 0 0 82 87 1 1 0 0 0 81 88 1 1 0 0 0 73 89 1 1 0 0 0 M END 3D MOL for NP0140674 (Platyconic acid B)RDKit 3D 181190 0 0 0 0 0 0 0 0999 V2000 7.4033 -1.4934 3.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5819 -1.6751 2.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6493 -2.1907 2.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6311 -1.3037 1.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7055 -1.4320 0.1796 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6507 -0.0476 -0.4480 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6547 0.1215 -1.3871 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5417 1.1375 -1.1250 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5708 2.0136 -2.1991 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4767 3.0388 -2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9103 2.5612 -1.9311 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6863 3.6605 -1.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9187 1.6034 -0.7725 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1871 1.0840 -0.5137 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6479 1.3741 0.7596 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7849 2.1491 0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8828 1.3779 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4028 0.3269 1.9787 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5702 0.8156 3.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2065 -0.9513 1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7177 -1.8499 2.7895 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9738 0.1467 1.5638 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2046 0.1062 2.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9342 0.4871 -1.0956 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0208 -0.5165 -0.1459 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3182 0.1695 -1.1293 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1200 1.6610 -1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3256 -0.2480 -0.2291 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 -1.6106 -0.2622 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3639 -2.0129 -1.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 -2.7651 -0.7600 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9532 -2.2740 -0.9915 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6882 -0.9281 -0.6475 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 -0.0393 -1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 -0.5214 -2.6532 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2364 1.3811 -1.1898 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0583 2.1552 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 2.0639 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 2.9512 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3179 4.4049 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 2.5502 2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5565 2.8539 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 1.5082 0.1736 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3453 1.3966 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9570 1.2503 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4110 1.1234 1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1302 0.7323 0.2641 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2712 -0.2485 0.5035 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8661 -1.4796 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1474 0.5473 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5106 0.0298 1.6100 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7067 -0.9840 2.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1760 -0.3431 0.3059 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3565 -1.0187 0.7098 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5013 -0.3226 0.3529 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.1316 0.1411 1.5377 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2984 0.8311 1.2170 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.7548 1.5915 2.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9406 2.2943 2.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4059 -0.1187 0.8247 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.1128 0.4277 -0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7436 -1.4270 0.4301 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.4410 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0 0 0 0 0 0 0 0 0 0 0 0 -12.9776 2.2668 2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0223 0.8597 3.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7482 3.1167 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0922 -0.2617 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8553 -0.1857 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4309 -2.0036 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0935 -3.0410 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0750 -2.1481 -0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1380 -0.3897 -2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1250 -0.1043 -2.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0741 -1.5843 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8766 -2.7833 -3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8476 -4.1050 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3745 0.6452 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8009 -0.6844 -2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8800 -1.8874 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3868 1.0427 -2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3476 -0.3598 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9477 -0.9884 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0526 -1.8762 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 -1.0225 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0042 3.2368 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 2.7475 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3297 3.5323 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 0.3679 -2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0182 1.9777 -3.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 1.6703 -3.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 3.7938 -3.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 -5.1619 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 -4.3920 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -4.2702 -2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 -6.2983 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -4.1232 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 -5.4636 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7780 -2.6026 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1520 -4.1307 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 27 26 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 86 1 0 86 87 1 0 86 84 1 0 84 85 1 0 84 83 1 0 83 82 1 0 82 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 36 34 1 6 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 39 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 1 48 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 57 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 53 66 1 0 66 67 1 0 67 68 1 0 66 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 1 75 77 1 0 77 78 1 6 77 79 1 0 79 80 1 0 80 81 1 0 66 69 1 1 69 71 1 0 69 70 2 0 29 88 1 0 88 89 1 0 88 5 1 0 5 4 1 0 4 2 1 0 2 1 1 0 2 3 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 18 22 1 0 22 23 1 0 13 24 1 0 24 25 1 0 6 26 1 0 24 8 1 0 32 31 1 0 43 36 1 0 77 44 1 0 22 15 1 0 80 36 1 0 75 47 1 0 72 48 1 0 64 55 1 0 27113 1 0 27114 1 0 27115 1 0 26112 1 6 29116 1 1 31117 1 1 86178 1 6 87179 1 0 84176 1 6 85177 1 0 83174 1 0 83175 1 0 32118 1 6 37119 1 0 37120 1 0 38121 1 0 38122 1 0 40123 1 0 40124 1 0 40125 1 0 41126 1 0 41127 1 0 41128 1 0 42129 1 0 42130 1 0 43131 1 1 45132 1 0 46133 1 0 46134 1 0 47135 1 6 49136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 1 52142 1 0 53143 1 6 55144 1 6 57145 1 6 58146 1 0 58147 1 0 59148 1 0 60149 1 1 61150 1 0 62151 1 6 63152 1 0 64153 1 6 65154 1 0 67155 1 0 67156 1 0 68157 1 0 72159 1 6 73160 1 0 73161 1 0 74162 1 0 74163 1 0 76164 1 0 76165 1 0 76166 1 0 78167 1 0 78168 1 0 78169 1 0 79170 1 0 79171 1 0 80172 1 6 81173 1 0 71158 1 0 88180 1 6 89181 1 0 5 93 1 1 1 90 1 0 1 91 1 0 1 92 1 0 6 94 1 1 8 95 1 1 10 96 1 0 10 97 1 0 11 98 1 6 12 99 1 0 13100 1 1 15101 1 1 17102 1 0 17103 1 0 19104 1 0 20105 1 0 20106 1 0 21107 1 0 22108 1 6 23109 1 0 24110 1 6 25111 1 0 M END 3D SDF for NP0140674 (Platyconic acid B)Mrv1652306292223462D 89 98 0 0 1 0 999 V2000 10.6145 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6145 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3770 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9645 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3770 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1395 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7270 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7532 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3977 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1261 1.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 2.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 2.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1730 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5855 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1730 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3480 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9355 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3770 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6770 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0895 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6770 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8520 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3270 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1475 4.0711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3190 4.8781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6045 5.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9914 4.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1403 4.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6182 5.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8109 5.5404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6995 3.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 6 0 0 0 9 8 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 16 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 1 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 27 26 1 6 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 18 31 1 0 0 0 0 31 32 1 1 0 0 0 29 33 1 1 0 0 0 28 34 1 0 0 0 0 34 35 1 0 0 0 0 36 35 1 6 0 0 0 36 37 1 0 0 0 0 27 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 36 41 1 0 0 0 0 41 42 1 1 0 0 0 42 43 1 0 0 0 0 41 44 1 6 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 40 47 1 6 0 0 0 48 47 1 6 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 48 53 1 0 0 0 0 52 54 1 6 0 0 0 54 55 1 0 0 0 0 51 56 1 1 0 0 0 50 57 1 6 0 0 0 49 58 1 1 0 0 0 39 59 1 6 0 0 0 37 60 1 6 0 0 0 28 61 1 6 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 11 64 1 6 0 0 0 10 65 1 6 0 0 0 5 66 1 1 0 0 0 4 67 1 1 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 3 71 1 6 0 0 0 72 71 1 6 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 72 77 1 0 0 0 0 75 78 1 1 0 0 0 74 79 1 6 0 0 0 80 79 1 6 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 80 84 1 0 0 0 0 82 85 1 6 0 0 0 85 86 1 0 0 0 0 82 87 1 1 0 0 0 81 88 1 1 0 0 0 73 89 1 1 0 0 0 M END > <DATABASE_ID> NP0140674 > <DATABASE_NAME> NP-MRD > <SMILES> C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](CO)([C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)C(O)=O)[C@H](O)[C@H](OC(C)=O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C59H92O30/c1-23-40(85-46-38(72)41(29(66)19-79-46)86-50-44(74)57(78,20-61)22-81-50)42(83-24(2)63)39(73)48(82-23)87-43-34(68)28(65)18-80-49(43)89-52(77)58-13-12-53(3,4)14-26(58)25-8-9-31-54(5)15-27(64)45(88-47-37(71)36(70)35(69)30(17-60)84-47)59(21-62,51(75)76)32(54)10-11-55(31,6)56(25,7)16-33(58)67/h8,23,26-50,60-62,64-74,78H,9-22H2,1-7H3,(H,75,76)/t23-,26-,27-,28-,29+,30+,31+,32+,33+,34-,35+,36-,37+,38+,39+,40-,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+,55+,56+,57+,58+,59+/m0/s1 > <INCHI_KEY> PLRQGYABNOAMAF-UYUIBFHNSA-N > <FORMULA> C59H92O30 > <MOLECULAR_WEIGHT> 1281.355 > <EXACT_MASS> 1280.567341562 > <JCHEM_ACCEPTOR_COUNT> 28 > <JCHEM_ATOM_COUNT> 181 > <JCHEM_AVERAGE_POLARIZABILITY> 129.97941576894033 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 16 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S,6S)-4-(acetyloxy)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid > <ALOGPS_LOGP> -0.20 > <JCHEM_LOGP> -3.9083286276666676 > <ALOGPS_LOGS> -2.71 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 10 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.540776071089311 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.0492957038118735 > <JCHEM_PKA_STRONGEST_BASIC> -3.6786207799139214 > <JCHEM_POLAR_SURFACE_AREA> 476.42000000000013 > <JCHEM_REFRACTIVITY> 292.01750000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.49e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S,6S)-4-(acetyloxy)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0140674 (Platyconic acid B)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 19.814 6.105 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 19.044 4.771 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 19.814 3.437 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 19.044 2.104 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 17.504 2.104 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 16.734 3.437 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 17.504 4.771 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 15.194 3.437 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 14.424 4.771 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 15.194 6.105 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 14.424 7.438 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 12.884 7.438 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 12.114 6.105 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 12.884 4.771 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 12.114 3.437 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 10.574 3.437 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 9.804 4.771 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 8.873 4.969 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.742 2.920 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.102 2.197 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 0.510 3.643 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 1.816 4.459 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -0.850 4.366 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -1.746 0.770 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -2.516 -0.564 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.056 -0.564 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.826 -1.897 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.056 -3.231 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.516 -3.231 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.746 -1.897 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -1.746 -4.565 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -2.516 -5.898 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -4.826 -4.565 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -6.366 -1.897 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -4.826 0.770 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -0.206 -1.897 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 3.644 -0.564 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 5.023 3.635 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 12.650 -1.380 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 11.397 -2.103 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 15.194 8.772 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 16.734 6.105 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 16.734 0.770 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 19.814 0.770 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 19.044 -0.564 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 17.504 -0.564 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 19.814 -1.897 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 21.354 3.437 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 22.124 4.771 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 23.664 4.771 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 24.434 6.105 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 23.664 7.438 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 22.124 7.438 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 21.354 6.105 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 24.434 8.772 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 25.974 6.105 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 26.744 7.438 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 28.275 7.599 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 28.595 9.106 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 27.262 9.876 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 26.117 8.845 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 30.129 8.961 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 31.021 10.216 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 29.514 10.342 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 29.306 6.455 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 24.434 3.437 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 71 CONECT 4 3 5 67 CONECT 5 4 6 66 CONECT 6 5 7 8 CONECT 7 6 2 CONECT 8 6 9 CONECT 9 8 10 14 CONECT 10 9 11 65 CONECT 11 10 12 64 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 9 15 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 23 31 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 62 63 CONECT 22 21 23 CONECT 23 22 18 24 CONECT 24 23 25 29 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 37 CONECT 28 27 29 34 61 CONECT 29 28 24 30 33 CONECT 30 29 31 CONECT 31 30 18 32 CONECT 32 31 CONECT 33 29 CONECT 34 28 35 CONECT 35 34 36 CONECT 36 35 37 41 CONECT 37 36 27 38 60 CONECT 38 37 39 CONECT 39 38 40 59 CONECT 40 39 41 47 CONECT 41 40 36 42 44 CONECT 42 41 43 CONECT 43 42 CONECT 44 41 45 46 CONECT 45 44 CONECT 46 44 CONECT 47 40 48 CONECT 48 47 49 53 CONECT 49 48 50 58 CONECT 50 49 51 57 CONECT 51 50 52 56 CONECT 52 51 53 54 CONECT 53 52 48 CONECT 54 52 55 CONECT 55 54 CONECT 56 51 CONECT 57 50 CONECT 58 49 CONECT 59 39 CONECT 60 37 CONECT 61 28 CONECT 62 21 CONECT 63 21 CONECT 64 11 CONECT 65 10 CONECT 66 5 CONECT 67 4 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 CONECT 71 3 72 CONECT 72 71 73 77 CONECT 73 72 74 89 CONECT 74 73 75 79 CONECT 75 74 76 78 CONECT 76 75 77 CONECT 77 76 72 CONECT 78 75 CONECT 79 74 80 CONECT 80 79 81 84 CONECT 81 80 82 88 CONECT 82 81 83 85 87 CONECT 83 82 84 CONECT 84 83 80 CONECT 85 82 86 CONECT 86 85 CONECT 87 82 CONECT 88 81 CONECT 89 73 MASTER 0 0 0 0 0 0 0 0 89 0 196 0 END SMILES for NP0140674 (Platyconic acid B)C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](CO)([C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)C(O)=O)[C@H](O)[C@H](OC(C)=O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O INCHI for NP0140674 (Platyconic acid B)InChI=1S/C59H92O30/c1-23-40(85-46-38(72)41(29(66)19-79-46)86-50-44(74)57(78,20-61)22-81-50)42(83-24(2)63)39(73)48(82-23)87-43-34(68)28(65)18-80-49(43)89-52(77)58-13-12-53(3,4)14-26(58)25-8-9-31-54(5)15-27(64)45(88-47-37(71)36(70)35(69)30(17-60)84-47)59(21-62,51(75)76)32(54)10-11-55(31,6)56(25,7)16-33(58)67/h8,23,26-50,60-62,64-74,78H,9-22H2,1-7H3,(H,75,76)/t23-,26-,27-,28-,29+,30+,31+,32+,33+,34-,35+,36-,37+,38+,39+,40-,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+,55+,56+,57+,58+,59+/m0/s1 3D Structure for NP0140674 (Platyconic acid B) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C59H92O30 | |||||||||||||||
Average Mass | 1281.3550 Da | |||||||||||||||
Monoisotopic Mass | 1280.56734 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](CO)([C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)C(O)=O)[C@H](O)[C@H](OC(C)=O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O | |||||||||||||||
InChI Identifier | InChI=1S/C59H92O30/c1-23-40(85-46-38(72)41(29(66)19-79-46)86-50-44(74)57(78,20-61)22-81-50)42(83-24(2)63)39(73)48(82-23)87-43-34(68)28(65)18-80-49(43)89-52(77)58-13-12-53(3,4)14-26(58)25-8-9-31-54(5)15-27(64)45(88-47-37(71)36(70)35(69)30(17-60)84-47)59(21-62,51(75)76)32(54)10-11-55(31,6)56(25,7)16-33(58)67/h8,23,26-50,60-62,64-74,78H,9-22H2,1-7H3,(H,75,76)/t23-,26-,27-,28-,29+,30+,31+,32+,33+,34-,35+,36-,37+,38+,39+,40-,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+,55+,56+,57+,58+,59+/m0/s1 | |||||||||||||||
InChI Key | PLRQGYABNOAMAF-UYUIBFHNSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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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 | Not Available |