Mrv1652306242119523D 56 57 0 0 0 0 999 V2000 -4.8853 2.1184 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9995 0.6341 -0.1144 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1578 0.3567 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4589 -0.0409 1.1649 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2385 -1.4939 0.8227 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1893 -1.5518 -0.2477 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8463 -0.1075 -0.6280 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7392 -0.0562 -2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5181 0.1580 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 -0.5304 -0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -0.3806 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1899 0.4519 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 0.5909 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0157 1.3320 1.8783 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 -0.1318 0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9603 -0.0025 0.5608 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6871 -0.9038 -0.3719 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1689 -0.9175 -0.2780 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5956 -1.3126 1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5520 -2.0809 -1.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9179 0.1859 -0.9013 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6749 1.5443 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8709 2.2544 -1.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 2.1985 0.6282 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 1.1386 1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.9816 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0195 2.4980 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7055 2.6690 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 2.5166 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0234 -0.6262 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1145 0.2811 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2847 1.2012 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9915 0.3069 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5601 0.0919 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9814 -2.0960 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1594 -1.9510 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4957 -2.1008 -1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 -2.0741 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 0.5758 -2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 0.4169 -2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 -1.0556 -2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 -1.2162 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 -0.9353 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 1.0482 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0451 -0.4018 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3306 -1.9560 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -0.7436 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6999 -1.2677 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3085 -2.3699 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0546 -0.7335 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1842 -2.8953 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0369 0.0059 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7685 0.0984 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7206 2.9623 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 1.7968 2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8824 1.5194 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 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 1 6 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 2 0 0 0 0 13 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 18 19 1 0 0 0 0 18 20 1 6 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 12 25 1 0 0 0 0 25 26 2 0 0 0 0 7 2 1 0 0 0 0 26 9 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 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 8 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > NP0014036 > NP-MRD > [H]OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])OC(=O)C1=C([H])C([H])=C(C([H])=C1[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] > InChI=1S/C21H30O5/c1-19(2)10-5-11-21(19,4)16-8-6-15(7-9-16)18(24)26-13-12-20(3,25)14-17(22)23/h6-9,25H,5,10-14H2,1-4H3,(H,22,23)/t20-,21-/m1/s1 > PMMJBYVOCQEGKR-NHCUHLMSSA-N > C21H30O5 > 362.466 > 362.209324066 > 4 > 56 > 40.75903929986616 > 1 > 2 > 0 > 1 > (3R)-3-hydroxy-3-methyl-5-{4-[(1S)-1,2,2-trimethylcyclopentyl]benzoyloxy}pentanoic acid > 4.42 > 3.9594542043333325 > -4.71 > 0 > 2 > -1 > 15.002546357815174 > 3.852885756723747 > -2.9233516233788714 > 83.83 > 99.42280000000001 > 8 > 1 > 7.00e-03 g/l > (3R)-3-hydroxy-3-methyl-5-{4-[(1S)-1,2,2-trimethylcyclopentyl]benzoyloxy}pentanoic acid > 0 > NP0014036 > Deconin A $$$$