Mrv1572004251600562D 16 16 0 0 0 0 999 V2000 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 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 0.0000 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 2.1434 1.2375 0.0000 C 0 0 0 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 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8469 2.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 7 5 2 0 0 0 0 8 6 1 0 0 0 0 9 6 1 0 0 0 0 10 2 1 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 10 1 0 0 0 0 12 11 1 0 0 0 0 13 3 1 0 0 0 0 13 4 1 0 0 0 0 13 9 1 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 5 1 0 0 0 0 16 7 1 0 0 0 0 M END > NP0085737 > NP-MRD > [H]\C(C)=C(\[H])C(=O)C1C(C)=CCCC1(C)C > InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5+ > CRIGTVCBMUKRSL-FNORWQNLSA-N > C13H20O > 192.302 > 192.151415264 > 1 > 34 > 23.132179916351593 > 1 > 0 > 0 > 1 > (2E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one > 3.96 > 3.8312158590000003 > -3.31 > 0 > 1 > 0 > 18.98877009448897 > -4.720307204391163 > 17.07 > 62.14050000000001 > 2 > 1 > 9.48e-02 g/l > α-damascone > 1 > NP0085737 > alpha-Damascone $$$$