Mrv1652309022222272D 18 18 0 0 0 0 999 V2000 -0.2182 -0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 0.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 0.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 1.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.2150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6283 1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 2.5015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 2.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 2.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 2.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2007 2.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 0.9012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9711 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 -0.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > NP0162125 > NP-MRD > CC(CCC1(O)C(O)C(O)C(C)=CC1=O)C(O)=O > InChI=1S/C12H18O6/c1-6(11(16)17)3-4-12(18)8(13)5-7(2)9(14)10(12)15/h5-6,9-10,14-15,18H,3-4H2,1-2H3,(H,16,17) > KBOKFMMFNBVWFW-UHFFFAOYSA-N > C12H18O6 > 258.27 > 258.1103383 > 6 > 36 > 25.38810080516271 > 1 > 4 > 0 > 1 > 2-methyl-4-(1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl)butanoic acid > -0.83 > -0.0684165243333333 > -0.74 > 0 > 1 > -1 > 11.963963538957595 > 4.211602051866211 > -3.4665341944592925 > 115.06 > 62.3631 > 4 > 1 > 4.67e+01 g/l > 2-methyl-4-(1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl)butanoic acid > 0 > NP0162125 > 2-methyl-4-(1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl)butanoic acid $$$$