Mrv1652303082006172D 9 8 0 0 1 0 999 V2000 -0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2375 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6664 -0.1105 0.0000 O 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 1 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M CHG 1 8 -1 M END > M2MDB000605 > M2MDB > CC[C@H](C)C(=O)C([O-])=O > InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1 > JVQYSWDUAOAHFM-BYPYZUCNSA-M > C6H9O3 > 129.1339 > 129.055169154 > 3 > 18 > 12.567251401588866 > 1 > 0 > -1 > 0 > (3S)-3-methyl-2-oxopentanoate > 0.90 > 1.7539647436666668 > -1.07 > 0 > 0 > -1 > 3.5188639238905273 > -9.724255725220358 > 57.199999999999996 > 42.629200000000004 > 3 > 1 > 1.25e+01 g/l > (S)-3-methyl-2-oxopentanoate > 0 > ECMDB04091 > 2-Keto-3-methyl-valerate $$$$