Mrv1652304292201142D 23 24 0 0 1 0 999 V2000 -11.9812 3.9982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3492 3.4679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.2059 2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6184 1.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3937 1.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1689 1.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5814 2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4382 3.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8062 3.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0883 4.7735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6347 3.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9202 3.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2058 3.8804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7933 4.5949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3808 3.8804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6663 3.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6663 2.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9518 2.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2374 2.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5229 2.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8084 2.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0940 2.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3795 2.6429 0.0000 C 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 4 5 2 0 0 0 0 5 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 1 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 6 0 0 0 11 12 2 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 1 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > NP0078117 > NP-MRD > CCCCC\C=C/C[C@@H]1O[C@@H]1\C=C\[C@@H]1C\C=C/CCCC(=O)O1 > InChI=1S/C20H30O3/c1-2-3-4-5-6-10-13-18-19(23-18)16-15-17-12-9-7-8-11-14-20(21)22-17/h6-7,9-10,15-19H,2-5,8,11-14H2,1H3/b9-7-,10-6-,16-15+/t17-,18-,19+/m0/s1 > MWTCCFSVIGUOIH-AYUWUTFTSA-N > C20H30O3 > 318.457 > 318.219494826 > 2 > 53 > 38.022016792239604 > 1 > 0 > 0 > 1 > (9S)-9-[(E)-2-[(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl]ethenyl]-2,3,4,5,8,9-hexahydrooxonin-2-one > 5.54 > 5.238741423666666 > -6.05 > 0 > 2 > 0 > -4.234064207604522 > 38.83 > 96.22760000000001 > 8 > 0 > 2.87e-04 g/l > (9S)-9-[(E)-2-[(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl]ethenyl]-4,5,8,9-tetrahydro-3H-oxonin-2-one > 1 > NP0078117 > (+)-Topsentolide A2 $$$$