Mrv1652306242118173D 38 38 0 0 0 0 999 V2000 5.5367 1.4233 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3034 -0.0460 -0.4941 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3490 -0.5739 0.5546 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0157 0.0549 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9452 -0.6744 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 -0.0907 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4201 -0.8730 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 -0.4168 -0.1362 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9881 1.0477 0.0936 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3933 1.4570 -0.2690 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4637 1.8252 -1.6149 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4189 0.4105 0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8518 -0.3065 -1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9417 -0.5199 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5864 -0.8094 2.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 -1.1398 0.9764 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6645 -2.5744 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0092 -3.3882 1.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0354 1.7511 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 2.0227 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2679 1.6605 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9753 -0.3677 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2795 -0.5557 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2648 -1.6817 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7802 -0.4991 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 1.1145 0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 -1.7383 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 0.9628 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2405 -1.9329 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -0.6931 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7918 1.3098 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 1.6657 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6003 2.3985 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0905 2.7368 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3196 0.9234 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4451 0.0126 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 -0.9883 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3065 -2.9072 -0.1562 H 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 2 0 0 0 0 7 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 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 16 8 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 6 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 1 0 0 0 11 34 1 0 0 0 0 12 35 1 1 0 0 0 13 36 1 0 0 0 0 16 37 1 1 0 0 0 17 38 1 0 0 0 0 M END > NP0005119 > NP-MRD > [H]O[C@@]1([H])C(=O)[C@@]([H])(C([H])=O)[C@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[H] > InChI=1S/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-12,14,16,18H,2-3,8H2,1H3/b5-4+,7-6+/t10-,11+,12-,14-/m1/s1 > MHZVWXOKIRZLCJ-XZQMCIKJSA-N > C14H20O4 > 252.31 > 252.136159124 > 4 > 38 > 27.727955041297378 > 1 > 2 > 0 > 1 > (1R,3R,4R,6S)-6-[(1E,3E)-hepta-1,3-dien-1-yl]-3,4-dihydroxy-2-oxocyclohexane-1-carbaldehyde > 1.85 > 1.3488751350000001 > -2.16 > 0 > 1 > 0 > 13.0423799799933 > 9.899243055502021 > -3.2316858143735914 > 74.6 > 70.8552 > 5 > 1 > 1.74e+00 g/l > (1R,3R,4R,6S)-6-[(1E,3E)-hepta-1,3-dien-1-yl]-3,4-dihydroxy-2-oxocyclohexane-1-carbaldehyde > 0 > NP0005119 > Frequentin $$$$