Mrv1652309122207462D 33 34 0 0 1 0 999 V2000 8.0330 1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7781 2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9711 2.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4191 1.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6121 1.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 1.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3572 2.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5502 2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9092 3.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6543 4.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8473 4.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 4.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 5.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7854 5.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 5.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 6.5605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 6.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 5.5059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6194 6.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 5.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 4.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 4.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 5.0210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6953 4.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9456 5.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 6.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 5.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 6.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2231 5.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0282 5.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 6.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0431 5.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7162 3.0790 0.0000 C 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 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 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 6 0 0 0 18 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 18 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 1 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 9 33 2 0 0 0 0 3 33 1 0 0 0 0 M END > NP0325204 > NP-MRD > COC1=CC(C)=C(O)C(C\C=C(/C)CC(=O)C[C@@]2(C)CCC[C@@]2(C)C(=O)CCC(C)(C)O)=C1 > InChI=1S/C28H42O5/c1-19(9-10-21-17-23(33-7)16-20(2)25(21)31)15-22(29)18-27(5)12-8-13-28(27,6)24(30)11-14-26(3,4)32/h9,16-17,31-32H,8,10-15,18H2,1-7H3/b19-9+/t27-,28+/m1/s1 > CBINKYHDZAVWSM-LTKVYADSSA-N > C28H42O5 > 458.639 > 458.303224452 > 5 > 75 > 51.71911384545183 > 0 > 2 > 0 > 0 > (4E)-1-[(1R,2R)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-6-(2-hydroxy-5-methoxy-3-methylphenyl)-4-methylhex-4-en-2-one > 5.879494122000001 > 0 > 2 > 0 > 15.355490803574227 > 10.110270040437372 > -2.632662979642676 > 83.83 > 133.76059999999998 > 11 > 0 > (4E)-1-[(1R,2R)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-6-(2-hydroxy-5-methoxy-3-methylphenyl)-4-methylhex-4-en-2-one > 0 > NP0325204 > (4e)-1-[(1r,2r)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-6-(2-hydroxy-5-methoxy-3-methylphenyl)-4-methylhex-4-en-2-one $$$$