Mrv1652304282205352D 18 18 0 0 1 0 999 V2000 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 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 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 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9263 1.9947 0.0000 O 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 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 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 1 2 2 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 1 6 1 0 0 0 0 6 7 2 0 0 0 0 3 8 1 6 0 0 0 3 9 1 1 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 1 18 1 0 0 0 0 M END > NP0058232 > NP-MRD > C\C(=C/CO)\C=C\C1=C(C)C(=O)CC[C@]1(C)CO > InChI=1S/C15H22O3/c1-11(7-9-16)4-5-13-12(2)14(18)6-8-15(13,3)10-17/h4-5,7,16-17H,6,8-10H2,1-3H3/b5-4+,11-7+/t15-/m1/s1 > CYQGJFWDGFHSAS-HKJQCSODSA-N > C15H22O3 > 250.338 > 250.156894568 > 3 > 40 > 28.610315432065114 > 1 > 2 > 0 > 1 > (4S)-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dien-1-yl]-4-(hydroxymethyl)-2,4-dimethylcyclohex-2-en-1-one > 1.52 > 1.4482460366666676 > -3.05 > 0 > 1 > 0 > 18.596437504133913 > 16.435452176660245 > -1.2256378165463735 > 57.53 > 75.4721 > 4 > 1 > 2.25e-01 g/l > (4S)-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dien-1-yl]-4-(hydroxymethyl)-2,4-dimethylcyclohex-2-en-1-one > 0 > NP0058232 > Trisporone $$$$