Showing NP-Card for trabectedin (NP0037789)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 20:37:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:10:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0037789 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | trabectedin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | trabectedin is found in Ecteinascidia turbinata. It was first documented in 2008 (Vermeulen,W., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0037789 (trabectedin)Mrv1652306202122373D 97105 0 0 0 0 999 V2000 -0.3385 3.4972 -4.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 4.5805 -4.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 4.4847 -2.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 3.3966 -1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 3.4119 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3592 4.5709 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 5.6537 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1598 5.5998 -2.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 6.6801 -3.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8334 4.6465 1.3841 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0714 3.6727 2.2776 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1468 2.3274 1.7243 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.4488 2.1997 0.4019 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1061 2.0674 0.6121 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7242 1.1032 2.0738 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 -0.6168 1.4049 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7278 -0.6675 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -0.1400 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 0.4404 0.9962 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 1.8284 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 2.3089 2.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 2.5592 0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7589 -0.2716 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 0.2497 -1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 -0.8839 -2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 -1.4041 -2.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1299 -1.3483 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 -2.0015 -0.9068 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3308 -1.0540 -1.4744 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0957 0.2960 -1.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 0.9158 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 0.5124 -0.1813 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 -2.4664 0.4591 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3433 -1.4162 1.4940 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5871 -1.9638 2.9617 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0848 -2.2071 3.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 -3.4682 2.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0214 -3.6708 2.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8864 -2.6221 3.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3650 -2.8663 3.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3370 -1.3550 3.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1401 -0.2779 3.7708 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 0.3744 2.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 -1.1630 3.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 0.0742 3.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 -4.6195 2.4633 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2442 -4.2368 2.2719 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0680 -3.7577 0.8066 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4856 -3.7308 0.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 -3.1826 3.2050 N 0 0 2 0 0 0 0 0 0 0 0 0 0.2213 -3.5984 4.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 -1.9752 -3.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 -1.7835 -4.2441 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5887 -1.0704 -3.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 2.5731 -4.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0801 3.7397 -5.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 3.3666 -3.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 2.5214 -2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1135 6.5415 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0151 6.4350 -3.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 5.6625 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 4.4208 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5278 3.6741 3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 3.9908 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 1.6564 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 3.0738 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 1.7424 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -1.0823 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 3.4023 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 1.9784 3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5367 1.9323 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 1.2942 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 -0.3329 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7277 0.1768 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 -2.8928 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -1.0339 -2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3304 -1.4214 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 -0.7115 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 -1.2045 3.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4308 -4.6583 2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8289 -2.2602 4.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5778 -3.9137 3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8317 -2.6282 2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2539 1.1522 2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0109 -0.3168 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6711 0.8580 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2097 0.6201 3.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 -5.3513 3.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -5.1087 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -5.1376 2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 -4.5224 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 -3.3844 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -3.8438 4.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 -2.8075 5.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 -4.4769 4.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8714 -2.7650 -4.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 -1.2221 -5.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 17 18 2 0 0 0 0 47 48 1 0 0 0 0 7 6 2 0 0 0 0 34 16 1 0 0 0 0 18 23 1 0 0 0 0 34 33 1 0 0 0 0 48 33 1 0 0 0 0 23 25 2 0 0 0 0 33 28 1 0 0 0 0 28 27 1 0 0 0 0 16 17 1 0 0 0 0 3 8 2 0 0 0 0 18 19 1 0 0 0 0 26 27 2 0 0 0 0 19 20 1 0 0 0 0 27 17 1 0 0 0 0 20 22 2 0 0 0 0 5 4 2 0 0 0 0 20 21 1 0 0 0 0 44 36 2 0 0 0 0 23 24 1 0 0 0 0 26 25 1 0 0 0 0 4 3 1 0 0 0 0 37 38 2 0 0 0 0 5 13 1 0 0 0 0 38 39 1 0 0 0 0 6 10 1 0 0 0 0 25 54 1 0 0 0 0 54 53 1 0 0 0 0 53 52 1 0 0 0 0 52 26 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 41 44 1 0 0 0 0 42 43 1 0 0 0 0 37 36 1 0 0 0 0 39 40 1 0 0 0 0 10 11 1 0 0 0 0 50 51 1 0 0 0 0 11 12 1 0 0 0 0 47 90 1 1 0 0 0 12 13 1 0 0 0 0 35 79 1 1 0 0 0 5 6 1 0 0 0 0 48 49 1 0 0 0 0 13 31 1 6 0 0 0 28 29 1 0 0 0 0 16 15 1 0 0 0 0 37 46 1 0 0 0 0 15 14 1 0 0 0 0 36 35 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 0 0 0 0 35 50 1 0 0 0 0 31 32 2 0 0 0 0 13 14 1 0 0 0 0 50 47 1 0 0 0 0 8 9 1 0 0 0 0 47 46 1 0 0 0 0 3 2 1 0 0 0 0 8 7 1 0 0 0 0 2 1 1 0 0 0 0 35 34 1 0 0 0 0 44 45 1 0 0 0 0 7 59 1 0 0 0 0 4 58 1 0 0 0 0 10 61 1 0 0 0 0 10 62 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 12 65 1 0 0 0 0 38 80 1 0 0 0 0 46 88 1 0 0 0 0 46 89 1 0 0 0 0 34 78 1 6 0 0 0 48 91 1 6 0 0 0 16 68 1 1 0 0 0 28 75 1 6 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 53 96 1 0 0 0 0 53 97 1 0 0 0 0 43 84 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 51 93 1 0 0 0 0 51 94 1 0 0 0 0 51 95 1 0 0 0 0 49 92 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 14 66 1 0 0 0 0 14 67 1 0 0 0 0 9 60 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 1 57 1 0 0 0 0 45 87 1 0 0 0 0 M END 3D MOL for NP0037789 (trabectedin)RDKit 3D 97105 0 0 0 0 0 0 0 0999 V2000 -0.3385 3.4972 -4.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 4.5805 -4.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 4.4847 -2.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 3.3966 -1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 3.4119 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3592 4.5709 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 5.6537 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1598 5.5998 -2.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 6.6801 -3.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8334 4.6465 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0714 3.6727 2.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 2.3274 1.7243 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 2.1997 0.4019 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1061 2.0674 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7242 1.1032 2.0738 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 -0.6168 1.4049 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7278 -0.6675 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -0.1400 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 0.4404 0.9962 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 1.8284 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 2.3089 2.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 2.5592 0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7589 -0.2716 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 0.2497 -1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 -0.8839 -2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 -1.4041 -2.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1299 -1.3483 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 -2.0015 -0.9068 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3308 -1.0540 -1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 0.2960 -1.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 0.9158 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 0.5124 -0.1813 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 -2.4664 0.4591 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3433 -1.4162 1.4940 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5871 -1.9638 2.9617 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0848 -2.2071 3.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 -3.4682 2.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0214 -3.6708 2.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8864 -2.6221 3.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3650 -2.8663 3.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3370 -1.3550 3.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1401 -0.2779 3.7708 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 0.3744 2.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 -1.1630 3.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 0.0742 3.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 -4.6195 2.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 -4.2368 2.2719 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0680 -3.7577 0.8066 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4856 -3.7308 0.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 -3.1826 3.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2213 -3.5984 4.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 -1.9752 -3.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 -1.7835 -4.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5887 -1.0704 -3.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 2.5731 -4.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0801 3.7397 -5.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 3.3666 -3.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 2.5214 -2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1135 6.5415 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0151 6.4350 -3.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 5.6625 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 4.4208 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5278 3.6741 3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 3.9908 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 1.6564 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 3.0738 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 1.7424 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -1.0823 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 3.4023 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 1.9784 3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5367 1.9323 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 1.2942 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 -0.3329 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7277 0.1768 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 -2.8928 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -1.0339 -2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3304 -1.4214 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 -0.7115 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 -1.2045 3.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4308 -4.6583 2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8289 -2.2602 4.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5778 -3.9137 3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8317 -2.6282 2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2539 1.1522 2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0109 -0.3168 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6711 0.8580 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2097 0.6201 3.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 -5.3513 3.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -5.1087 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -5.1376 2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 -4.5224 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 -3.3844 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -3.8438 4.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 -2.8075 5.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 -4.4769 4.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8714 -2.7650 -4.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 -1.2221 -5.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 17 18 2 0 47 48 1 0 7 6 2 0 34 16 1 0 18 23 1 0 34 33 1 0 48 33 1 0 23 25 2 0 33 28 1 0 28 27 1 0 16 17 1 0 3 8 2 0 18 19 1 0 26 27 2 0 19 20 1 0 27 17 1 0 20 22 2 0 5 4 2 0 20 21 1 0 44 36 2 0 23 24 1 0 26 25 1 0 4 3 1 0 37 38 2 0 5 13 1 0 38 39 1 0 6 10 1 0 25 54 1 0 54 53 1 0 53 52 1 0 52 26 1 0 39 41 2 0 41 42 1 0 41 44 1 0 42 43 1 0 37 36 1 0 39 40 1 0 10 11 1 0 50 51 1 0 11 12 1 0 47 90 1 1 12 13 1 0 35 79 1 1 5 6 1 0 48 49 1 0 13 31 1 6 28 29 1 0 16 15 1 0 37 46 1 0 15 14 1 0 36 35 1 0 29 30 1 0 31 30 1 0 35 50 1 0 31 32 2 0 13 14 1 0 50 47 1 0 8 9 1 0 47 46 1 0 3 2 1 0 8 7 1 0 2 1 1 0 35 34 1 0 44 45 1 0 7 59 1 0 4 58 1 0 10 61 1 0 10 62 1 0 11 63 1 0 11 64 1 0 12 65 1 0 38 80 1 0 46 88 1 0 46 89 1 0 34 78 1 6 48 91 1 6 16 68 1 1 28 75 1 6 21 69 1 0 21 70 1 0 21 71 1 0 24 72 1 0 24 73 1 0 24 74 1 0 53 96 1 0 53 97 1 0 43 84 1 0 43 85 1 0 43 86 1 0 40 81 1 0 40 82 1 0 40 83 1 0 51 93 1 0 51 94 1 0 51 95 1 0 49 92 1 0 29 76 1 0 29 77 1 0 14 66 1 0 14 67 1 0 9 60 1 0 1 55 1 0 1 56 1 0 1 57 1 0 45 87 1 0 M END 3D SDF for NP0037789 (trabectedin)Mrv1652306202122373D 97105 0 0 0 0 999 V2000 -0.3385 3.4972 -4.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 4.5805 -4.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 4.4847 -2.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 3.3966 -1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 3.4119 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3592 4.5709 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 5.6537 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1598 5.5998 -2.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 6.6801 -3.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8334 4.6465 1.3841 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0714 3.6727 2.2776 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1468 2.3274 1.7243 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.4488 2.1997 0.4019 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1061 2.0674 0.6121 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7242 1.1032 2.0738 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 -0.6168 1.4049 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7278 -0.6675 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -0.1400 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 0.4404 0.9962 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 1.8284 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 2.3089 2.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 2.5592 0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7589 -0.2716 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 0.2497 -1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 -0.8839 -2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 -1.4041 -2.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1299 -1.3483 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 -2.0015 -0.9068 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3308 -1.0540 -1.4744 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0957 0.2960 -1.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 0.9158 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 0.5124 -0.1813 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 -2.4664 0.4591 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3433 -1.4162 1.4940 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5871 -1.9638 2.9617 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0848 -2.2071 3.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 -3.4682 2.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0214 -3.6708 2.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8864 -2.6221 3.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3650 -2.8663 3.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3370 -1.3550 3.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1401 -0.2779 3.7708 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 0.3744 2.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 -1.1630 3.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 0.0742 3.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 -4.6195 2.4633 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2442 -4.2368 2.2719 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0680 -3.7577 0.8066 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4856 -3.7308 0.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 -3.1826 3.2050 N 0 0 2 0 0 0 0 0 0 0 0 0 0.2213 -3.5984 4.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 -1.9752 -3.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 -1.7835 -4.2441 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5887 -1.0704 -3.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 2.5731 -4.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0801 3.7397 -5.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 3.3666 -3.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 2.5214 -2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1135 6.5415 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0151 6.4350 -3.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 5.6625 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 4.4208 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5278 3.6741 3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 3.9908 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 1.6564 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 3.0738 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 1.7424 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -1.0823 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 3.4023 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 1.9784 3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5367 1.9323 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 1.2942 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 -0.3329 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7277 0.1768 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 -2.8928 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -1.0339 -2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3304 -1.4214 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 -0.7115 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 -1.2045 3.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4308 -4.6583 2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8289 -2.2602 4.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5778 -3.9137 3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8317 -2.6282 2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2539 1.1522 2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0109 -0.3168 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6711 0.8580 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2097 0.6201 3.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 -5.3513 3.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -5.1087 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -5.1376 2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 -4.5224 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 -3.3844 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -3.8438 4.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 -2.8075 5.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 -4.4769 4.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8714 -2.7650 -4.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 -1.2221 -5.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 17 18 2 0 0 0 0 47 48 1 0 0 0 0 7 6 2 0 0 0 0 34 16 1 0 0 0 0 18 23 1 0 0 0 0 34 33 1 0 0 0 0 48 33 1 0 0 0 0 23 25 2 0 0 0 0 33 28 1 0 0 0 0 28 27 1 0 0 0 0 16 17 1 0 0 0 0 3 8 2 0 0 0 0 18 19 1 0 0 0 0 26 27 2 0 0 0 0 19 20 1 0 0 0 0 27 17 1 0 0 0 0 20 22 2 0 0 0 0 5 4 2 0 0 0 0 20 21 1 0 0 0 0 44 36 2 0 0 0 0 23 24 1 0 0 0 0 26 25 1 0 0 0 0 4 3 1 0 0 0 0 37 38 2 0 0 0 0 5 13 1 0 0 0 0 38 39 1 0 0 0 0 6 10 1 0 0 0 0 25 54 1 0 0 0 0 54 53 1 0 0 0 0 53 52 1 0 0 0 0 52 26 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 41 44 1 0 0 0 0 42 43 1 0 0 0 0 37 36 1 0 0 0 0 39 40 1 0 0 0 0 10 11 1 0 0 0 0 50 51 1 0 0 0 0 11 12 1 0 0 0 0 47 90 1 1 0 0 0 12 13 1 0 0 0 0 35 79 1 1 0 0 0 5 6 1 0 0 0 0 48 49 1 0 0 0 0 13 31 1 6 0 0 0 28 29 1 0 0 0 0 16 15 1 0 0 0 0 37 46 1 0 0 0 0 15 14 1 0 0 0 0 36 35 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 0 0 0 0 35 50 1 0 0 0 0 31 32 2 0 0 0 0 13 14 1 0 0 0 0 50 47 1 0 0 0 0 8 9 1 0 0 0 0 47 46 1 0 0 0 0 3 2 1 0 0 0 0 8 7 1 0 0 0 0 2 1 1 0 0 0 0 35 34 1 0 0 0 0 44 45 1 0 0 0 0 7 59 1 0 0 0 0 4 58 1 0 0 0 0 10 61 1 0 0 0 0 10 62 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 12 65 1 0 0 0 0 38 80 1 0 0 0 0 46 88 1 0 0 0 0 46 89 1 0 0 0 0 34 78 1 6 0 0 0 48 91 1 6 0 0 0 16 68 1 1 0 0 0 28 75 1 6 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 53 96 1 0 0 0 0 53 97 1 0 0 0 0 43 84 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 51 93 1 0 0 0 0 51 94 1 0 0 0 0 51 95 1 0 0 0 0 49 92 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 14 66 1 0 0 0 0 14 67 1 0 0 0 0 9 60 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 1 57 1 0 0 0 0 45 87 1 0 0 0 0 M END > <DATABASE_ID> NP0037789 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(OC([H])([H])[H])C([H])=C2C(=C1[H])C([H])([H])C([H])([H])N([H])[C@@]21C(=O)OC([H])([H])[C@]2([H])N3[C@@]([H])(O[H])[C@@]4([H])N(C([H])([H])[H])[C@]([H])(C5=C(O[H])C(OC([H])([H])[H])=C(C([H])=C5C4([H])[H])C([H])([H])[H])[C@@]3([H])[C@]([H])(SC1([H])[H])C1=C(OC(=O)C([H])([H])[H])C(=C3OC([H])([H])OC3=C21)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30-,36+,37-,39+/m0/s1 > <INCHI_KEY> PKVRCIRHQMSYJX-PNUSRJCKSA-N > <FORMULA> C39H43N3O11S > <MOLECULAR_WEIGHT> 761.84 > <EXACT_MASS> 761.261830391 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 97 > <JCHEM_AVERAGE_POLARIZABILITY> 77.66633218784767 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate > <ALOGPS_LOGP> 2.04 > <JCHEM_LOGP> 4.193910865333333 > <ALOGPS_LOGS> -3.37 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 10.057912254304544 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.256092143041649 > <JCHEM_PKA_STRONGEST_BASIC> 7.196201624817805 > <JCHEM_POLAR_SURFACE_AREA> 168.72 > <JCHEM_REFRACTIVITY> 196.92099999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.28e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0037789 (trabectedin)RDKit 3D 97105 0 0 0 0 0 0 0 0999 V2000 -0.3385 3.4972 -4.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 4.5805 -4.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 4.4847 -2.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 3.3966 -1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 3.4119 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3592 4.5709 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 5.6537 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1598 5.5998 -2.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 6.6801 -3.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8334 4.6465 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0714 3.6727 2.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 2.3274 1.7243 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 2.1997 0.4019 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1061 2.0674 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7242 1.1032 2.0738 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 -0.6168 1.4049 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7278 -0.6675 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -0.1400 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 0.4404 0.9962 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 1.8284 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 2.3089 2.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 2.5592 0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7589 -0.2716 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 0.2497 -1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 -0.8839 -2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 -1.4041 -2.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1299 -1.3483 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 -2.0015 -0.9068 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3308 -1.0540 -1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 0.2960 -1.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 0.9158 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 0.5124 -0.1813 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 -2.4664 0.4591 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3433 -1.4162 1.4940 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5871 -1.9638 2.9617 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0848 -2.2071 3.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 -3.4682 2.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0214 -3.6708 2.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8864 -2.6221 3.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3650 -2.8663 3.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3370 -1.3550 3.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1401 -0.2779 3.7708 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 0.3744 2.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 -1.1630 3.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 0.0742 3.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 -4.6195 2.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 -4.2368 2.2719 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0680 -3.7577 0.8066 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4856 -3.7308 0.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 -3.1826 3.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2213 -3.5984 4.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 -1.9752 -3.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 -1.7835 -4.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5887 -1.0704 -3.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 2.5731 -4.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0801 3.7397 -5.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 3.3666 -3.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 2.5214 -2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1135 6.5415 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0151 6.4350 -3.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 5.6625 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 4.4208 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5278 3.6741 3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 3.9908 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 1.6564 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 3.0738 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 1.7424 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -1.0823 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 3.4023 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 1.9784 3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5367 1.9323 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 1.2942 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 -0.3329 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7277 0.1768 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 -2.8928 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -1.0339 -2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3304 -1.4214 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 -0.7115 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 -1.2045 3.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4308 -4.6583 2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8289 -2.2602 4.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5778 -3.9137 3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8317 -2.6282 2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2539 1.1522 2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0109 -0.3168 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6711 0.8580 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2097 0.6201 3.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 -5.3513 3.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -5.1087 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -5.1376 2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 -4.5224 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 -3.3844 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -3.8438 4.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 -2.8075 5.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 -4.4769 4.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8714 -2.7650 -4.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 -1.2221 -5.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 17 18 2 0 47 48 1 0 7 6 2 0 34 16 1 0 18 23 1 0 34 33 1 0 48 33 1 0 23 25 2 0 33 28 1 0 28 27 1 0 16 17 1 0 3 8 2 0 18 19 1 0 26 27 2 0 19 20 1 0 27 17 1 0 20 22 2 0 5 4 2 0 20 21 1 0 44 36 2 0 23 24 1 0 26 25 1 0 4 3 1 0 37 38 2 0 5 13 1 0 38 39 1 0 6 10 1 0 25 54 1 0 54 53 1 0 53 52 1 0 52 26 1 0 39 41 2 0 41 42 1 0 41 44 1 0 42 43 1 0 37 36 1 0 39 40 1 0 10 11 1 0 50 51 1 0 11 12 1 0 47 90 1 1 12 13 1 0 35 79 1 1 5 6 1 0 48 49 1 0 13 31 1 6 28 29 1 0 16 15 1 0 37 46 1 0 15 14 1 0 36 35 1 0 29 30 1 0 31 30 1 0 35 50 1 0 31 32 2 0 13 14 1 0 50 47 1 0 8 9 1 0 47 46 1 0 3 2 1 0 8 7 1 0 2 1 1 0 35 34 1 0 44 45 1 0 7 59 1 0 4 58 1 0 10 61 1 0 10 62 1 0 11 63 1 0 11 64 1 0 12 65 1 0 38 80 1 0 46 88 1 0 46 89 1 0 34 78 1 6 48 91 1 6 16 68 1 1 28 75 1 6 21 69 1 0 21 70 1 0 21 71 1 0 24 72 1 0 24 73 1 0 24 74 1 0 53 96 1 0 53 97 1 0 43 84 1 0 43 85 1 0 43 86 1 0 40 81 1 0 40 82 1 0 40 83 1 0 51 93 1 0 51 94 1 0 51 95 1 0 49 92 1 0 29 76 1 0 29 77 1 0 14 66 1 0 14 67 1 0 9 60 1 0 1 55 1 0 1 56 1 0 1 57 1 0 45 87 1 0 M END PDB for NP0037789 (trabectedin)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 -0.339 3.497 -4.551 0.00 0.00 C+0 HETATM 2 O UNK 0 -1.100 4.580 -4.029 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.486 4.485 -2.716 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.267 3.397 -1.870 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.714 3.412 -0.527 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.359 4.571 -0.044 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.596 5.654 -0.901 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.160 5.600 -2.216 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.398 6.680 -3.022 0.00 0.00 O+0 HETATM 10 C UNK 0 -2.833 4.646 1.384 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.071 3.673 2.278 0.00 0.00 C+0 HETATM 12 N UNK 0 -2.147 2.327 1.724 0.00 0.00 N+0 HETATM 13 C UNK 0 -1.449 2.200 0.402 0.00 0.00 C+0 HETATM 14 C UNK 0 0.106 2.067 0.612 0.00 0.00 C+0 HETATM 15 S UNK 0 0.724 1.103 2.074 0.00 0.00 S+0 HETATM 16 C UNK 0 1.002 -0.617 1.405 0.00 0.00 C+0 HETATM 17 C UNK 0 1.728 -0.668 0.063 0.00 0.00 C+0 HETATM 18 C UNK 0 3.039 -0.140 -0.113 0.00 0.00 C+0 HETATM 19 O UNK 0 3.682 0.440 0.996 0.00 0.00 O+0 HETATM 20 C UNK 0 3.787 1.828 0.937 0.00 0.00 C+0 HETATM 21 C UNK 0 4.511 2.309 2.160 0.00 0.00 C+0 HETATM 22 O UNK 0 3.375 2.559 0.046 0.00 0.00 O+0 HETATM 23 C UNK 0 3.759 -0.272 -1.318 0.00 0.00 C+0 HETATM 24 C UNK 0 5.151 0.250 -1.501 0.00 0.00 C+0 HETATM 25 C UNK 0 3.094 -0.884 -2.363 0.00 0.00 C+0 HETATM 26 C UNK 0 1.828 -1.404 -2.223 0.00 0.00 C+0 HETATM 27 C UNK 0 1.130 -1.348 -1.024 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.232 -2.002 -0.907 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.331 -1.054 -1.474 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.096 0.296 -1.032 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.048 0.916 -0.286 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.201 0.512 -0.181 0.00 0.00 O+0 HETATM 33 N UNK 0 -0.529 -2.466 0.459 0.00 0.00 N+0 HETATM 34 C UNK 0 -0.343 -1.416 1.494 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.587 -1.964 2.962 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.085 -2.207 3.124 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.634 -3.468 2.830 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.021 -3.671 2.918 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.886 -2.622 3.263 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.365 -2.866 3.331 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.337 -1.355 3.481 0.00 0.00 C+0 HETATM 42 O UNK 0 -5.140 -0.278 3.771 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.530 0.374 2.555 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.951 -1.163 3.455 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.436 0.074 3.741 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.729 -4.620 2.463 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.244 -4.237 2.272 0.00 0.00 C+0 HETATM 48 C UNK 0 0.068 -3.758 0.807 0.00 0.00 C+0 HETATM 49 O UNK 0 1.486 -3.731 0.668 0.00 0.00 O+0 HETATM 50 N UNK 0 0.239 -3.183 3.205 0.00 0.00 N+0 HETATM 51 C UNK 0 0.221 -3.598 4.605 0.00 0.00 C+0 HETATM 52 O UNK 0 1.375 -1.975 -3.375 0.00 0.00 O+0 HETATM 53 C UNK 0 2.507 -1.784 -4.244 0.00 0.00 C+0 HETATM 54 O UNK 0 3.589 -1.070 -3.620 0.00 0.00 O+0 HETATM 55 H UNK 0 -0.926 2.573 -4.562 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.080 3.740 -5.586 0.00 0.00 H+0 HETATM 57 H UNK 0 0.597 3.367 -3.996 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.742 2.521 -2.239 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.114 6.542 -0.547 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.015 6.435 -3.886 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.696 5.662 1.773 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.907 4.421 1.408 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.528 3.674 3.274 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.030 3.991 2.407 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.719 1.656 2.372 0.00 0.00 H+0 HETATM 66 H UNK 0 0.502 3.074 0.804 0.00 0.00 H+0 HETATM 67 H UNK 0 0.626 1.742 -0.293 0.00 0.00 H+0 HETATM 68 H UNK 0 1.699 -1.082 2.114 0.00 0.00 H+0 HETATM 69 H UNK 0 4.537 3.402 2.158 0.00 0.00 H+0 HETATM 70 H UNK 0 3.985 1.978 3.059 0.00 0.00 H+0 HETATM 71 H UNK 0 5.537 1.932 2.153 0.00 0.00 H+0 HETATM 72 H UNK 0 5.123 1.294 -1.826 0.00 0.00 H+0 HETATM 73 H UNK 0 5.696 -0.333 -2.251 0.00 0.00 H+0 HETATM 74 H UNK 0 5.728 0.177 -0.574 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.258 -2.893 -1.549 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.268 -1.034 -2.568 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.330 -1.421 -1.215 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.155 -0.712 1.313 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.272 -1.204 3.688 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.431 -4.658 2.712 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.829 -2.260 4.116 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.578 -3.914 3.571 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.832 -2.628 2.371 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.254 1.152 2.814 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.011 -0.317 1.855 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.671 0.858 2.081 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.210 0.620 3.985 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.794 -5.351 3.279 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.108 -5.109 1.558 0.00 0.00 H+0 HETATM 90 H UNK 0 0.364 -5.138 2.434 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.301 -4.522 0.113 0.00 0.00 H+0 HETATM 92 H UNK 0 1.809 -3.384 1.520 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.775 -3.844 4.986 0.00 0.00 H+0 HETATM 94 H UNK 0 0.639 -2.808 5.238 0.00 0.00 H+0 HETATM 95 H UNK 0 0.861 -4.477 4.743 0.00 0.00 H+0 HETATM 96 H UNK 0 2.871 -2.765 -4.568 0.00 0.00 H+0 HETATM 97 H UNK 0 2.179 -1.222 -5.127 0.00 0.00 H+0 CONECT 1 2 55 56 57 CONECT 2 3 1 CONECT 3 8 4 2 CONECT 4 5 3 58 CONECT 5 4 13 6 CONECT 6 7 10 5 CONECT 7 6 8 59 CONECT 8 3 9 7 CONECT 9 8 60 CONECT 10 6 11 61 62 CONECT 11 10 12 63 64 CONECT 12 11 13 65 CONECT 13 5 12 31 14 CONECT 14 15 13 66 67 CONECT 15 16 14 CONECT 16 34 17 15 68 CONECT 17 18 16 27 CONECT 18 17 23 19 CONECT 19 18 20 CONECT 20 19 22 21 CONECT 21 20 69 70 71 CONECT 22 20 CONECT 23 18 25 24 CONECT 24 23 72 73 74 CONECT 25 23 26 54 CONECT 26 27 25 52 CONECT 27 28 26 17 CONECT 28 33 27 29 75 CONECT 29 28 30 76 77 CONECT 30 29 31 CONECT 31 13 30 32 CONECT 32 31 CONECT 33 34 48 28 CONECT 34 16 33 35 78 CONECT 35 79 36 50 34 CONECT 36 44 37 35 CONECT 37 38 36 46 CONECT 38 37 39 80 CONECT 39 38 41 40 CONECT 40 39 81 82 83 CONECT 41 39 42 44 CONECT 42 41 43 CONECT 43 42 84 85 86 CONECT 44 36 41 45 CONECT 45 44 87 CONECT 46 37 47 88 89 CONECT 47 48 90 50 46 CONECT 48 47 33 49 91 CONECT 49 48 92 CONECT 50 51 35 47 CONECT 51 50 93 94 95 CONECT 52 53 26 CONECT 53 54 52 96 97 CONECT 54 25 53 CONECT 55 1 CONECT 56 1 CONECT 57 1 CONECT 58 4 CONECT 59 7 CONECT 60 9 CONECT 61 10 CONECT 62 10 CONECT 63 11 CONECT 64 11 CONECT 65 12 CONECT 66 14 CONECT 67 14 CONECT 68 16 CONECT 69 21 CONECT 70 21 CONECT 71 21 CONECT 72 24 CONECT 73 24 CONECT 74 24 CONECT 75 28 CONECT 76 29 CONECT 77 29 CONECT 78 34 CONECT 79 35 CONECT 80 38 CONECT 81 40 CONECT 82 40 CONECT 83 40 CONECT 84 43 CONECT 85 43 CONECT 86 43 CONECT 87 45 CONECT 88 46 CONECT 89 46 CONECT 90 47 CONECT 91 48 CONECT 92 49 CONECT 93 51 CONECT 94 51 CONECT 95 51 CONECT 96 53 CONECT 97 53 MASTER 0 0 0 0 0 0 0 0 97 0 210 0 END SMILES for NP0037789 (trabectedin)[H]OC1=C(OC([H])([H])[H])C([H])=C2C(=C1[H])C([H])([H])C([H])([H])N([H])[C@@]21C(=O)OC([H])([H])[C@]2([H])N3[C@@]([H])(O[H])[C@@]4([H])N(C([H])([H])[H])[C@]([H])(C5=C(O[H])C(OC([H])([H])[H])=C(C([H])=C5C4([H])[H])C([H])([H])[H])[C@@]3([H])[C@]([H])(SC1([H])[H])C1=C(OC(=O)C([H])([H])[H])C(=C3OC([H])([H])OC3=C21)C([H])([H])[H] INCHI for NP0037789 (trabectedin)InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30-,36+,37-,39+/m0/s1 3D Structure for NP0037789 (trabectedin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C39H43N3O11S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 761.8400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 761.26183 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2S,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C(OC([H])([H])[H])C([H])=C2C(=C1[H])C([H])([H])C([H])([H])N([H])[C@@]21C(=O)OC([H])([H])[C@]2([H])N3[C@@]([H])(O[H])[C@@]4([H])N(C([H])([H])[H])[C@]([H])(C5=C(O[H])C(OC([H])([H])[H])=C(C([H])=C5C4([H])[H])C([H])([H])[H])[C@@]3([H])[C@]([H])(SC1([H])[H])C1=C(OC(=O)C([H])([H])[H])C(=C3OC([H])([H])OC3=C21)C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30-,36+,37-,39+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PKVRCIRHQMSYJX-PNUSRJCKSA-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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