Mrv1652306242117493D 38 38 0 0 0 0 999 V2000 -3.5444 0.5755 -1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3552 0.0133 -0.9359 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1524 0.8368 0.2850 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4397 0.7214 1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1620 2.2045 -0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9146 0.7327 1.0493 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4704 -0.5181 1.6702 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1580 -1.6950 0.8340 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9326 -1.4532 -0.1829 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2361 -1.0574 0.4783 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2984 -0.8254 -0.5748 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5745 -0.4374 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 0.7697 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8872 1.2440 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9383 2.3769 -1.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9241 0.2552 -1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4940 0.3976 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 1.6677 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4852 0.1114 -2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 -0.0215 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6577 -1.0572 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 -0.3410 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2108 1.3062 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 1.1349 2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 2.7627 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0814 1.2030 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9623 1.5017 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 -0.3596 2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 -0.8528 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2199 -2.5034 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 -2.1234 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 -2.4098 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6758 -0.6823 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 -0.1024 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 -1.8574 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 -1.7339 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0842 -1.0973 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7946 1.3135 -0.0127 H 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 3 5 1 6 0 0 0 3 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 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 11 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 6 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 M END > NP0003687 > NP-MRD > [H]O[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])OC(=O)C([H])=C1[H] > InChI=1S/C13H22O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h8-9,11,15H,3-7,10H2,1-2H3/t11-,13+/m1/s1 > SYVFGLXUEAXFAP-UHFFFAOYSA-N > C13H22O3 > 226.316 > 226.156894568 > 2 > 38 > 25.593015097025194 > 1 > 1 > 0 > 1 > (5R)-5-[(6S)-6-hydroxy-6-methyloctyl]-2,5-dihydrofuran-2-one > 3.17 > 3.036983139666667 > -2.88 > 0 > 1 > 0 > 19.094188760946555 > 8.020645279142194 > -1.0080011660480008 > 46.53 > 64.10390000000001 > 7 > 1 > 3.01e-01 g/l > (5R)-5-[(6S)-6-hydroxy-6-methyloctyl]-5H-furan-2-one > 0 > NP0003687 > MKN-003C $$$$