70631701 -OEChem-04252406232D 63 63 0 1 0 0 0 0 0999 V2000 9.0877 -4.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0415 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -3.8211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -2.1738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3665 -2.3807 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.1755 -1.7929 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.6755 -3.3317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9845 -2.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6755 -3.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4154 -2.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1755 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6723 -2.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7212 -2.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0415 -0.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0415 0.7071 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9781 -3.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0415 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0415 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9075 2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 -2.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9075 3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7736 3.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 -3.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7736 4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2695 -1.7683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6230 -1.5114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0631 -3.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5509 -2.6328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2945 -1.8437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6107 -3.9483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2819 -3.4606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7065 -1.5242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9268 -1.6899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6385 -0.4829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3812 -3.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 -3.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3399 -4.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0123 -1.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2326 -2.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5784 -0.6029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 -3.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4666 -3.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8295 2.2897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4309 1.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0415 1.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4215 0.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0415 0.0871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1196 1.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5181 2.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -2.2444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5384 -2.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3515 1.2441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6955 3.7897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2969 3.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 -4.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 -3.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9856 3.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3841 3.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3936 4.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7736 5.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1536 4.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 1 38 1 0 0 0 0 2 15 1 0 0 0 0 2 53 1 0 0 0 0 3 24 1 0 0 0 0 3 63 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 24 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 25 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 M END > 70631701 > 1 > 407 > 4 > 3 > 13 > AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADVSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAFBIAAQAAUAAEgAAIEAOIyOCOgAAAAAAAAAAAAAAAAAAAAIAADAAAAA== > 7-[(2R)-2-hydroxy-5-[(E)-3-hydroxy-3-methyl-oct-1-enyl]cyclopentyl]heptanoic acid > 7-[(2R)-2-hydroxy-5-[(E)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]heptanoic acid > 7-[(2R)-2-hydroxy-5-[(E)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]heptanoic acid > 7-[(2R)-2-hydroxy-5-[(E)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]heptanoic acid > 7-[(5R)-2-[(E)-3-methyl-3-oxidanyl-oct-1-enyl]-5-oxidanyl-cyclopentyl]heptanoic acid > 7-[(2R)-2-hydroxy-5-[(E)-3-hydroxy-3-methyl-oct-1-enyl]cyclopentyl]enanthic acid > InChI=1S/C21H38O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h14,16-19,22,25H,3-13,15H2,1-2H3,(H,23,24)/b16-14+/t17?,18?,19-,21?/m1/s1 > IZWFMDWLSFMEQM-MSQYRDNTSA-N > 4.6 > 354.27700969 > C21H38O4 > 354.5 > CCCCCC(C)(C=CC1CCC(C1CCCCCCC(=O)O)O)O > CCCCCC(C)(/C=C/C1CC[C@H](C1CCCCCCC(=O)O)O)O > 77.8 > 354.27700969 > 0 > 25 > 1 > 3 > 1 > 0 > 0 > 1 > -1 > 1 5 255 > 7 1 5 15 18 3 5 10 3 6 11 3 $$$$