Mrv1652306242117213D 27 27 0 0 0 0 999 V2000 3.5700 -1.1556 1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2141 -0.6487 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 0.6571 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1904 1.4927 0.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 1.1115 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2238 0.2674 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6115 0.7407 0.2221 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8487 0.4228 -1.2378 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7391 -1.0482 -1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2507 0.8633 -1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0707 -0.9585 0.9772 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 -1.4523 1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -2.6524 1.7017 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2999 -0.6240 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 -0.9389 2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 -2.2250 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 2.4312 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 2.1365 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 0.2651 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 1.8350 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1415 0.9608 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 -1.5873 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8532 -1.1944 -2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7928 -1.4986 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9367 0.4017 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3382 1.9715 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4407 0.4265 -2.6461 H 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 3 5 1 0 0 0 0 5 6 2 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 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 M END > NP0015630 > NP-MRD > [H]OC1=C(C(=O)OC(=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > InChI=1S/C10H14O3/c1-6(2)4-8-5-9(11)7(3)10(12)13-8/h5-6,11H,4H2,1-3H3 > WIESULKMWBLKIL-UHFFFAOYSA-N > C10H14O3 > 182.219 > 182.094294311 > 2 > 27 > 19.621218907204593 > 1 > 1 > 0 > 1 > 4-hydroxy-3-methyl-6-(2-methylpropyl)-2H-pyran-2-one > 1.59 > 2.198742295333334 > -1.67 > 0 > 1 > 0 > 7.847936196441726 > -5.927112707677712 > 46.53 > 51.8376 > 2 > 1 > 3.89e+00 g/l > 4-hydroxy-3-methyl-6-(2-methylpropyl)pyran-2-one > 0 > NP0015630 > Germicidin I $$$$