Mrv1652304282223042D 23 26 0 0 1 0 999 V2000 1.6704 0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 -0.4311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 1.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 1.9794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6940 1.4157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8811 0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 1.6554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2824 2.4590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3199 3.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 2.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 2.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 0.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 0.4868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3042 1.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4693 2.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3326 -0.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 -1.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5414 -1.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6881 2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 1 7 1 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 5 11 1 0 0 0 0 9 12 1 6 0 0 0 8 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 14 18 1 6 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 4 23 1 0 0 0 0 M END > NP0075847 > NP-MRD > C[C@@H]1CC[C@@H]2[C@H](CC(=O)C=C2C)[C@@]11C[C@@H](OC1=O)C1=COC=C1 > InChI=1S/C19H22O4/c1-11-7-14(20)8-16-15(11)4-3-12(2)19(16)9-17(23-18(19)21)13-5-6-22-10-13/h5-7,10,12,15-17H,3-4,8-9H2,1-2H3/t12-,15+,16+,17-,19-/m1/s1 > PHTWCRQCDPNVLQ-WCARXYILSA-N > C19H22O4 > 314.381 > 314.151809188 > 2 > 45 > 33.37302656755555 > 1 > 0 > 0 > 1 > (1R,2R,4aR,5'R,8aS)-5'-(furan-3-yl)-2,5-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-spiro[naphthalene-1,3'-oxolane]-2',7-dione > 2.96 > 3.3914534383333326 > -3.80 > 0 > 4 > 0 > 18.674409153728522 > -2.880701644066363 > 56.510000000000005 > 85.2429 > 1 > 1 > 4.95e-02 g/l > (1R,2R,4aR,5'R,8aS)-5'-(furan-3-yl)-2,5-dimethyl-2,3,4,4a,8,8a-hexahydrospiro[naphthalene-1,3'-oxolane]-2',7-dione > 0 > NP0075847 > (+)-trans-Dehydrocrotonin $$$$