Mrv1652304282205322D 18 18 0 0 1 0 999 V2000 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2857 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 -1.5764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6145 -2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 -3.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 -4.4186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0928 -5.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 -5.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 -4.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 -1.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 C 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 4 5 1 0 0 0 0 1 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 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 1 0 0 0 0 13 14 2 0 0 0 0 12 15 1 6 0 0 0 12 16 1 6 0 0 0 8 17 1 6 0 0 0 1 18 1 0 0 0 0 M END > NP0058174 > NP-MRD > C[C@@H](CCC[C@](C)(O)C=C)C(=O)C1=CC(C)=CO1 > InChI=1S/C15H22O3/c1-5-15(4,17)8-6-7-12(3)14(16)13-9-11(2)10-18-13/h5,9-10,12,17H,1,6-8H2,2-4H3/t12-,15+/m0/s1 > DWEPRCMDTVMHSV-SWLSCSKDSA-N > C15H22O3 > 250.338 > 250.156894568 > 2 > 40 > 28.44231339091177 > 1 > 1 > 0 > 1 > (2S,6S)-6-hydroxy-2,6-dimethyl-1-(4-methylfuran-2-yl)oct-7-en-1-one > 2.92 > 3.3167044333333333 > -3.81 > 0 > 1 > 0 > 18.33687405836862 > 15.926380177462445 > -1.3284645753566475 > 50.44 > 72.2971 > 7 > 1 > 3.84e-02 g/l > (2S,6S)-6-hydroxy-2,6-dimethyl-1-(4-methylfuran-2-yl)oct-7-en-1-one > 0 > NP0058174 > Vernopolyanthofuran $$$$