Mrv1533005141521412D 12 12 0 0 0 0 999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 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 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 6 11 2 0 0 0 0 2 12 1 0 0 0 0 M CHG 1 10 -1 M END > NP0339862 > NP-MRD > CC(C)CC1=CC([O-])=CC(=O)O1 > InChI=1S/C9H12O3/c1-6(2)3-8-4-7(10)5-9(11)12-8/h4-6,10H,3H2,1-2H3/p-1 > DFYHDDCNKMPXMX-UHFFFAOYSA-M > C9H11O3 > 167.185 > 167.071367794 > 2 > 23 > 17.099368431132135 > 1 > 0 > -1 > 1 > 6-(2-methylpropyl)-2-oxo-2H-pyran-4-olate > 2.02 > 1.8031918059999998 > -1.55 > 0 > 1 > 0 > 7.933792272127278 > -5.889559260172764 > 49.36 > 58.0308 > 2 > 1 > 5.19e+00 g/l > 2-(2-methylpropyl)-6-oxopyran-4-olate > 0 > NP0339862 > 6-isobutyl-4-hydroxy-2-pyrone $$$$