Showing NP-Card for 2-methyl-3-[(2e,6e,10e,14e,18e,22e,27r)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,30-heptaen-1-yl]naphthalene-1,4-dione (NP0245598)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-09-07 06:44:29 UTC | |||||||||||||||
Updated at | 2022-09-07 06:44:29 UTC | |||||||||||||||
NP-MRD ID | NP0245598 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | 2-methyl-3-[(2e,6e,10e,14e,18e,22e,27r)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,30-heptaen-1-yl]naphthalene-1,4-dione | |||||||||||||||
Description | 2-methyl-3-[(2e,6e,10e,14e,18e,22e,27r)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,30-heptaen-1-yl]naphthalene-1,4-dione is found in Corynebacterium diphtheriae. | |||||||||||||||
Structure | MOL for NP0245598 (2-methyl-3-[(2e,6e,10e,14e,18e,22e,27r)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,30-heptaen-1-yl]naphthalene-1,4-dione)Mrv1652309072208442D 53 54 0 0 1 0 999 V2000 19.2907 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8631 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4380 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1525 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1525 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8670 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5814 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2959 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0104 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0104 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7248 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4393 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1538 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8683 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8683 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5827 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2972 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.5827 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2972 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2972 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5827 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8683 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8683 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1538 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4393 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 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 7 8 1 6 0 0 0 7 9 1 0 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 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 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 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 46 51 1 0 0 0 0 51 52 1 0 0 0 0 41 52 1 0 0 0 0 52 53 2 0 0 0 0 M END 3D MOL for NP0245598 (2-methyl-3-[(2e,6e,10e,14e,18e,22e,27r)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,30-heptaen-1-yl]naphthalene-1,4-dione)RDKit 3D 127128 0 0 0 0 0 0 0 0999 V2000 14.9427 4.2994 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2216 3.0615 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4012 2.9988 -1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4295 2.0038 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6491 0.7333 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8336 -0.4396 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8040 -0.8201 0.8124 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4426 -2.0928 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4990 -1.3645 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5846 -0.4327 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3474 -1.0954 -0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5397 -1.7222 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9160 -2.9132 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2848 -1.2229 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3711 -1.7545 1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1732 -2.4122 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3679 -1.5337 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8504 -1.0299 -1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 -1.1978 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 -0.3331 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0308 -0.8588 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 -1.1456 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2232 -2.1897 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1154 -0.4440 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2253 -0.5940 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 -0.9968 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5414 -0.9966 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 -1.8837 2.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5637 -0.1617 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6278 -0.0244 2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0188 -0.2954 1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3446 0.6107 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2645 2.0662 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6955 0.0452 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0450 0.7381 -1.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5033 0.5375 -2.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4490 1.0720 -1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4626 2.5124 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3548 0.2657 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2792 0.8141 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7166 0.8095 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3136 0.2815 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6122 -0.4061 -2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7982 0.3667 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3774 -0.1410 -2.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6318 1.0118 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0129 1.0919 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8007 1.7150 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1584 2.2777 1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7968 2.2030 1.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0118 1.5761 0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5932 1.4758 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0058 1.9756 2.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8735 4.8779 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1340 4.8929 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4906 3.9667 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1423 2.2266 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9467 3.9771 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0690 2.7341 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5674 2.0426 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6992 0.9016 -1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0309 0.6199 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8315 -0.3153 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0122 -1.3248 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6808 -0.1208 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8154 -2.3921 2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4939 -1.9067 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3671 -2.8792 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9768 -1.7005 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7039 -2.2959 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1764 0.3266 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0287 0.2538 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7671 -0.2727 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6496 -1.8554 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7198 -3.4495 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0029 -3.6033 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0546 -2.7157 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9959 -0.3911 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9073 -2.4009 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0627 -0.8583 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4352 -3.3614 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5238 -2.7226 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0783 -1.2602 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9591 0.0561 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7431 -1.5922 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7627 -1.6006 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8904 0.1166 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 0.6038 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 -0.1092 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2178 -1.7831 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 -1.8133 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2899 -2.7764 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 -2.9594 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2036 0.2898 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0019 -1.2745 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4687 0.3858 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 -0.2147 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 -1.9840 -0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3591 -2.4212 2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 -2.6365 2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 -1.3760 3.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6497 0.4903 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4618 -0.7309 2.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6515 0.9838 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1438 -1.3425 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7713 -0.0490 2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1698 2.3151 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7512 2.4733 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6896 2.5713 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7278 -1.0720 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6873 1.7506 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4920 0.1500 -2.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6907 -0.5532 -2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7090 0.9888 -3.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8642 3.1091 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5092 2.8621 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0623 2.7558 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3014 -0.7830 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9388 1.8546 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1373 0.2477 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2933 -1.4108 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3570 -0.5736 -2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8257 0.2384 -2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4643 0.6309 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.8567 1.7480 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.8058 2.7617 2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3231 2.6378 2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 2 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 2 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 2 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 42 44 1 0 44 45 2 0 44 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 49 50 1 0 50 51 2 0 51 52 1 0 52 53 2 0 7 6 1 0 6 5 1 0 5 4 1 0 4 2 2 3 2 1 1 0 2 3 1 0 52 41 1 0 51 46 1 0 8 66 1 0 8 67 1 0 8 68 1 0 7 65 1 1 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 13 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 18 83 1 0 18 84 1 0 18 85 1 0 19 86 1 0 20 87 1 0 20 88 1 0 21 89 1 0 21 90 1 0 23 91 1 0 23 92 1 0 23 93 1 0 24 94 1 0 25 95 1 0 25 96 1 0 26 97 1 0 26 98 1 0 28 99 1 0 28100 1 0 28101 1 0 29102 1 0 30103 1 0 30104 1 0 31105 1 0 31106 1 0 33107 1 0 33108 1 0 33109 1 0 34110 1 0 35111 1 0 35112 1 0 36113 1 0 36114 1 0 38115 1 0 38116 1 0 38117 1 0 39118 1 0 40119 1 0 40120 1 0 43121 1 0 43122 1 0 43123 1 0 47124 1 0 48125 1 0 49126 1 0 50127 1 0 6 63 1 0 6 64 1 0 5 61 1 0 5 62 1 0 4 60 1 0 1 54 1 0 1 55 1 0 1 56 1 0 3 57 1 0 3 58 1 0 3 59 1 0 M END 3D SDF for NP0245598 (2-methyl-3-[(2e,6e,10e,14e,18e,22e,27r)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,30-heptaen-1-yl]naphthalene-1,4-dione)Mrv1652309072208442D 53 54 0 0 1 0 999 V2000 19.2907 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8631 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4380 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1525 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1525 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8670 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5814 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2959 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0104 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0104 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7248 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4393 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1538 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8683 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8683 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5827 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2972 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.5827 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2972 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2972 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5827 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8683 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8683 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1538 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4393 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 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 7 8 1 6 0 0 0 7 9 1 0 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 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 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 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 46 51 1 0 0 0 0 51 52 1 0 0 0 0 41 52 1 0 0 0 0 52 53 2 0 0 0 0 M END > <DATABASE_ID> NP0245598 > <DATABASE_NAME> NP-MRD > <SMILES> C[C@H](CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)C2=CC=CC=C2C1=O)CCC=C(C)C > <INCHI_IDENTIFIER> InChI=1S/C51H74O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,24,26,28,30,32,34-36,39H,13-19,21-23,25,27,29,31,33,37H2,1-10H3/b40-24+,41-26+,42-28+,43-30+,44-32+,45-36+/t39-/m0/s1 > <INCHI_KEY> PJZKWACYCLHCPW-XYBHFAJASA-N > <FORMULA> C51H74O2 > <MOLECULAR_WEIGHT> 719.151 > <EXACT_MASS> 718.568881623 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 127 > <JCHEM_AVERAGE_POLARIZABILITY> 94.03200622699258 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-methyl-3-[(2E,6E,10E,14E,18E,22E,27R)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,30-heptaen-1-yl]-1,4-dihydronaphthalene-1,4-dione > <JCHEM_LOGP> 15.524143945666665 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -7.224343414413889 > <JCHEM_POLAR_SURFACE_AREA> 34.14 > <JCHEM_REFRACTIVITY> 239.8672 > <JCHEM_ROTATABLE_BOND_COUNT> 24 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 2-methyl-3-[(2E,6E,10E,14E,18E,22E,27R)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,30-heptaen-1-yl]naphthalene-1,4-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0245598 (2-methyl-3-[(2e,6e,10e,14e,18e,22e,27r)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,30-heptaen-1-yl]naphthalene-1,4-dione)PDB for NP0245598 (2-methyl-3-[(2e,6e,10e,14e,18e,22e,27r)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,30-heptaen-1-yl]naphthalene-1,4-dione)HEADER PROTEIN 07-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 07-SEP-22 0 HETATM 1 C UNK 0 36.009 -2.310 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 37.343 -1.540 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 37.343 0.000 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 38.677 -2.310 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 40.010 -1.540 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 41.344 -2.310 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 42.678 -1.540 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 42.678 0.000 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 44.011 -2.310 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 45.345 -1.540 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 46.679 -2.310 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 48.012 -1.540 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 48.012 0.000 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 49.346 -2.310 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 50.680 -1.540 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 52.013 -2.310 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 53.347 -1.540 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 53.347 0.000 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 54.681 -2.310 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 56.015 -1.540 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 57.348 -2.310 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 58.682 -1.540 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 58.682 0.000 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 60.016 -2.310 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 61.349 -1.540 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 62.683 -2.310 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 64.017 -1.540 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 64.017 0.000 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 65.350 -2.310 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 66.684 -1.540 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 68.018 -2.310 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 69.351 -1.540 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 69.351 0.000 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 70.685 -2.310 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 72.019 -1.540 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 73.352 -2.310 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 74.686 -1.540 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 74.686 0.000 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 76.020 -2.310 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 77.353 -1.540 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 78.687 -2.310 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 80.021 -1.540 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 80.021 0.000 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 81.354 -2.310 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 82.688 -1.540 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 81.354 -3.850 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 82.688 -4.620 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 82.688 -6.160 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 81.354 -6.930 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 80.021 -6.160 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 80.021 -4.620 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 78.687 -3.850 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 77.353 -4.620 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 41 CONECT 41 40 42 52 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 46 CONECT 45 44 CONECT 46 44 47 51 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 46 52 CONECT 52 51 41 53 CONECT 53 52 MASTER 0 0 0 0 0 0 0 0 53 0 108 0 END 3D PDB for NP0245598 (2-methyl-3-[(2e,6e,10e,14e,18e,22e,27r)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,30-heptaen-1-yl]naphthalene-1,4-dione)SMILES for NP0245598 (2-methyl-3-[(2e,6e,10e,14e,18e,22e,27r)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,30-heptaen-1-yl]naphthalene-1,4-dione)C[C@H](CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)C2=CC=CC=C2C1=O)CCC=C(C)C INCHI for NP0245598 (2-methyl-3-[(2e,6e,10e,14e,18e,22e,27r)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,30-heptaen-1-yl]naphthalene-1,4-dione)InChI=1S/C51H74O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,24,26,28,30,32,34-36,39H,13-19,21-23,25,27,29,31,33,37H2,1-10H3/b40-24+,41-26+,42-28+,43-30+,44-32+,45-36+/t39-/m0/s1 Structure for NP0245598 (2-methyl-3-[(2e,6e,10e,14e,18e,22e,27r)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,30-heptaen-1-yl]naphthalene-1,4-dione)3D Structure for NP0245598 (2-methyl-3-[(2e,6e,10e,14e,18e,22e,27r)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,30-heptaen-1-yl]naphthalene-1,4-dione) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C51H74O2 | |||||||||||||||
Average Mass | 719.1510 Da | |||||||||||||||
Monoisotopic Mass | 718.56888 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | C[C@H](CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)C2=CC=CC=C2C1=O)CCC=C(C)C | |||||||||||||||
InChI Identifier | InChI=1S/C51H74O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,24,26,28,30,32,34-36,39H,13-19,21-23,25,27,29,31,33,37H2,1-10H3/b40-24+,41-26+,42-28+,43-30+,44-32+,45-36+/t39-/m0/s1 | |||||||||||||||
InChI Key | PJZKWACYCLHCPW-XYBHFAJASA-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 |
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