Mrv1652306242119543D 55 56 0 0 0 0 999 V2000 -3.8810 -0.6178 -2.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7432 -0.0535 -1.2771 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3466 -0.8351 -0.1885 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2096 -0.2189 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2667 0.1124 1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 0.7160 3.2189 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6453 1.9844 3.3277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 0.4100 -1.0573 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3141 -0.6621 -1.2435 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4198 -1.8543 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 -0.2758 -1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8242 -1.3476 -2.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7935 0.7804 -1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 2.0673 -0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 2.5238 -0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7021 2.8542 -0.7770 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8412 1.9777 -0.8791 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1809 1.4790 0.4732 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0522 0.7805 0.9568 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3285 0.5921 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2861 0.4025 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3273 -0.4658 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4565 -1.1814 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5281 -2.0615 1.1861 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5015 -1.0047 1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -0.1374 1.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2388 0.8752 -1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 0.2049 -2.5639 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2175 0.0019 -3.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 -1.6848 -2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9321 -0.4614 -2.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 0.9354 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4671 -0.8638 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9988 -1.8828 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 -0.0376 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2839 -0.0618 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9937 0.8418 3.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5579 0.1038 4.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8581 2.3713 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 1.1849 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3292 0.8053 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -1.1378 -2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 -2.2177 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -1.6256 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9214 -2.6969 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2494 -2.0011 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 3.8765 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6209 2.5063 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3359 2.3342 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5422 1.3364 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1727 0.9759 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0650 -0.5928 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3915 -1.7768 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -1.5631 2.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7339 -0.0234 2.5529 H 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 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 17 27 1 0 0 0 0 27 28 2 0 0 0 0 27 13 1 0 0 0 0 26 20 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 6 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 6 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 12 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 6 0 0 0 18 49 1 1 0 0 0 19 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > NP0014351 > NP-MRD > [H]O\C(=C1\C(=O)N([H])[C@]([H])(C1=O)[C@@]([H])(O[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])O[H] > InChI=1S/C21H27NO6/c1-12(5-3-4-10-23)11-13(2)18(25)16-20(27)17(22-21(16)28)19(26)14-6-8-15(24)9-7-14/h3-4,6-9,12-13,17,19,23-26H,5,10-11H2,1-2H3,(H,22,28)/b4-3+,18-16+/t12-,13-,17-,19-/m0/s1 > QFEJULSIWXZMTR-AZINGDEXSA-N > C21H27NO6 > 389.448 > 389.183837593 > 6 > 55 > 41.34879230642645 > 1 > 5 > 0 > 1 > (3E,5S)-3-[(2S,4S,6E)-1,8-dihydroxy-2,4-dimethyloct-6-en-1-ylidene]-5-[(S)-hydroxy(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione > 1.87 > 1.8069992546666662 > -3.23 > 0 > 2 > -1 > 9.409416334386245 > 4.788435928093973 > -1.3746106238613662 > 127.09 > 106.61519999999999 > 8 > 1 > 2.31e-01 g/l > (3E,5S)-3-[(2S,4S,6E)-1,8-dihydroxy-2,4-dimethyloct-6-en-1-ylidene]-5-[(S)-hydroxy(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione > 0 > NP0014351 > Chaunolidine B $$$$