Mrv1652309092203002D 27 28 0 0 0 0 999 V2000 5.7841 6.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1710 6.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5579 7.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 6.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 6.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 5.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 5.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1981 6.5228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 5.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1559 4.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6039 3.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 3.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 3.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 3.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 1.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1676 2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2313 2.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9810 3.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 4.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 5.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7231 7.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5300 7.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0821 7.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7850 6.2783 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 1 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 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 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 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 9 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > NP0276728 > NP-MRD > CC(O)(CCOC(=O)C1=CC=C(C=C1)C1(C)CC(=O)CC1(C)C)CC(O)=O > InChI=1S/C21H28O6/c1-19(2)11-16(22)12-21(19,4)15-7-5-14(6-8-15)18(25)27-10-9-20(3,26)13-17(23)24/h5-8,26H,9-13H2,1-4H3,(H,23,24) > WOXSROLDXSRULX-UHFFFAOYSA-N > C21H28O6 > 376.449 > 376.188588622 > 5 > 55 > 40.51191561219403 > 1 > 2 > 0 > 1 > 3-hydroxy-3-methyl-5-[4-(1,2,2-trimethyl-4-oxocyclopentyl)benzoyloxy]pentanoic acid > 2.7802364789999987 > 0 > 2 > -1 > 15.002546357814719 > 3.8183552010053843 > -2.9233516233788714 > 100.9 > 100.0642 > 8 > 1 > 3-hydroxy-3-methyl-5-[4-(1,2,2-trimethyl-4-oxocyclopentyl)benzoyloxy]pentanoic acid > 0 > NP0276728 > 3-hydroxy-3-methyl-5-[4-(1,2,2-trimethyl-4-oxocyclopentyl)benzoyloxy]pentanoic acid $$$$