Mrv1533005141521412D 15 15 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 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 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 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 10 12 1 0 0 0 0 8 13 2 0 0 0 0 4 14 2 0 0 0 0 2 15 1 0 0 0 0 M CHG 1 12 -1 M END > NP0339860 > NP-MRD > CC(C)CC(=O)CC1=CC([O-])=CC(=O)O1 > InChI=1S/C11H14O4/c1-7(2)3-8(12)4-10-5-9(13)6-11(14)15-10/h5-7,13H,3-4H2,1-2H3/p-1 > GACVANPZCDHOHT-UHFFFAOYSA-M > C11H13O4 > 209.222 > 209.081932479 > 3 > 28 > 21.104239744877965 > 1 > 0 > -1 > 1 > 6-(4-methyl-2-oxopentyl)-2-oxo-2H-pyran-4-olate > 1.39 > 1.6690188706666662 > -1.92 > 0 > 1 > 0 > 14.452552810417945 > 7.740293859482907 > -5.974194827873387 > 66.43 > 67.7202 > 4 > 1 > 2.76e+00 g/l > 2-(4-methyl-2-oxopentyl)-6-oxopyran-4-olate > 0 > NP0339860 > 6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone $$$$