Mrv1652306192119003D 81 87 0 0 0 0 999 V2000 0.0168 3.4280 4.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 2.1051 3.4346 N 0 0 2 0 0 0 0 0 0 0 0 0 0.9952 2.0769 2.2645 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4207 1.1649 1.1397 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8691 1.6686 0.7798 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 0.9717 -0.3391 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8963 0.7184 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2979 -0.1004 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6640 -0.3560 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8653 -0.3794 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2339 -0.0991 0.9688 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6121 1.2682 1.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 0.8899 -0.1978 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7519 0.8552 -0.9611 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1373 2.1639 -1.5880 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6272 2.0713 -2.9078 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4638 0.7457 -3.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1956 0.3015 -4.2896 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6540 -0.0232 -2.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2547 1.4026 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0844 1.5658 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6694 1.5016 -0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8785 2.1398 -1.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 1.8729 -1.6026 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9342 1.1692 -2.7485 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4159 1.1492 -2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 1.6646 -2.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 0.2811 -3.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 0.7180 -5.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 1.9337 -5.4859 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8303 -0.0778 -6.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 -1.3089 -6.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7672 -1.7796 -4.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 -3.0314 -4.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 -3.9406 -5.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 -3.4570 -3.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 -2.6663 -2.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 -2.9631 -0.9149 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1863 -4.2259 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -1.4397 -2.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 -0.9649 -3.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 -0.1824 1.6066 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 -0.7703 1.9303 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3034 -2.2163 2.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2786 0.0198 3.0440 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5716 -0.0875 4.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 1.5040 2.6493 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9679 2.2476 3.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 3.7230 4.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3289 4.1912 3.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 3.4103 4.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8852 1.9342 3.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 3.0939 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0808 1.1955 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 0.0164 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 -0.5949 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9730 -0.8679 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5599 0.5047 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7294 3.0406 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2249 2.2759 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2233 2.7671 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8963 2.8199 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2636 2.0567 -6.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 0.2361 -7.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -1.9049 -7.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -4.8586 -5.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9019 -4.2367 -6.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5028 -3.4383 -6.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1843 -4.4161 -3.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1914 -4.2947 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 -4.3149 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5498 -5.0465 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4937 -0.8455 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -0.7666 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 -2.2774 3.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 -2.7309 2.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8299 -2.7570 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.3880 3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 0.4267 4.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 1.6022 1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 1.9500 4.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 4 42 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 19 17 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 45 46 1 0 0 0 0 17 18 2 0 0 0 0 7 22 1 0 0 0 0 24 25 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 36 37 2 0 0 0 0 24 6 1 0 0 0 0 37 40 1 0 0 0 0 40 41 2 0 0 0 0 43 42 1 0 0 0 0 33 34 2 0 0 0 0 34 36 1 0 0 0 0 22 21 1 0 0 0 0 47 48 1 0 0 0 0 33 41 1 0 0 0 0 21 20 3 0 0 0 0 41 28 1 0 0 0 0 13 20 1 6 0 0 0 28 29 2 0 0 0 0 45 47 1 0 0 0 0 29 31 1 0 0 0 0 7 8 2 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 3 2 1 0 0 0 0 28 26 1 0 0 0 0 8 9 1 0 0 0 0 26 27 2 0 0 0 0 26 25 1 0 0 0 0 47 3 1 0 0 0 0 6 55 1 6 0 0 0 9 10 3 0 0 0 0 24 62 1 1 0 0 0 6 5 1 0 0 0 0 10 11 1 0 0 0 0 34 35 1 0 0 0 0 11 13 1 0 0 0 0 37 38 1 0 0 0 0 12 11 1 0 0 0 0 38 39 1 0 0 0 0 13 12 1 0 0 0 0 29 30 1 0 0 0 0 43 74 1 6 0 0 0 45 78 1 1 0 0 0 47 80 1 6 0 0 0 3 53 1 6 0 0 0 4 54 1 6 0 0 0 44 75 1 0 0 0 0 44 76 1 0 0 0 0 44 77 1 0 0 0 0 46 79 1 0 0 0 0 48 81 1 0 0 0 0 2 52 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 23 61 1 0 0 0 0 8 56 1 0 0 0 0 11 57 1 6 0 0 0 14 58 1 1 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 36 69 1 0 0 0 0 40 73 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 30 63 1 0 0 0 0 M END > NP0024701 > NP-MRD > [H]OC1=C(C(=O)O[C@@]2([H])C([H])=C3C#C[C@@]4(O[C@]4([H])C#C\C([H])=C3\[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])N([H])C([H])([H])[H])[C@]2([H])OC(=O)OC2([H])[H])C2=C([H])C(OC([H])([H])[H])=C([H])C(=C2C([H])=C1[H])C([H])([H])[H] > InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24+,25-,26-,28+,29+,30-,31+,33+,35+/m1/s1 > QZGIWPZCWHMVQL-LFIBNJGISA-N > C35H33NO12 > 659.644 > 659.200275507 > 11 > 81 > 66.9943640207827 > 0 > 4 > 0 > 0 > (4S,6R,11S,12S)-11-{[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0^{4,6}]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate > 2.18 > 3.577802187586125 > -4.39 > 1 > 7 > 1 > 12.962270865812911 > 9.519114183301056 > 8.098781932113795 > 174.76999999999998 > 167.3811 > 8 > 0 > 2.67e-02 g/l > (4S,6R,11S,12S)-11-{[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0^{4,6}]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate > 0 > NP0024701 > NCS Chr. Neocarzinostatin chromophore. $$$$