Mrv1652306242117263D 49 52 0 0 0 0 999 V2000 5.8494 -0.5762 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4798 -0.9906 0.7643 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5905 -0.4404 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9712 0.4902 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 1.0416 -1.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 0.6407 -1.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 -0.2888 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2825 -0.8220 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 -1.7643 0.7683 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0455 -1.8414 2.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -3.1378 2.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2592 -1.1172 0.7576 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 -0.9836 -0.6164 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1063 -0.3397 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 -0.8151 -2.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -1.8523 -3.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8307 -0.2522 -2.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4136 0.7964 -2.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8501 1.2576 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 0.6979 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 1.2642 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 1.2889 0.8731 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0487 1.7382 1.8294 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4566 1.9013 1.2903 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1336 0.5684 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1171 2.8386 2.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4274 2.3818 -0.1550 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2433 -0.6810 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4979 -1.2351 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9596 0.4982 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9957 0.8135 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4008 1.7663 -2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0608 1.0874 -2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 -2.7383 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4798 -3.8186 2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7074 -3.0825 3.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 -3.5494 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 -2.0349 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 -2.3983 -2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2961 -0.6012 -3.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3110 1.2549 -2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 1.0939 2.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 2.7471 2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3781 -0.2286 1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8002 0.4732 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7075 0.4036 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9105 2.4531 2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4602 2.5392 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8078 3.2803 -0.2809 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 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 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 1 0 0 0 24 27 1 0 0 0 0 8 3 1 0 0 0 0 20 14 1 0 0 0 0 13 7 1 0 0 0 0 27 19 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 9 34 1 6 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 6 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > NP0016051 > NP-MRD > [H]OC1=C(C2=C(C([H])=C1[H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C2=O)[C@]1([H])O[C@]([H])(OC([H])([H])[H])C2=C1C([H])=C([H])C([H])=C2OC([H])([H])[H] > InChI=1S/C21H22O6/c1-21(24)9-11-7-8-13(22)18(16(11)14(23)10-21)19-12-5-4-6-15(25-2)17(12)20(26-3)27-19/h4-8,19-20,22,24H,9-10H2,1-3H3/t19-,20+,21+/m1/s1 > ICVWZBRYEUFULN-PDYHCXRVSA-N > C21H22O6 > 370.401 > 370.141638428 > 6 > 49 > 39.19823983983823 > 1 > 2 > 0 > 1 > (3S)-8-[(1R,3S)-3,4-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-1-one > 2.24 > 2.559800469333332 > -3.77 > 0 > 4 > 0 > 14.530589878647518 > 8.400864907820978 > -2.919442008300358 > 85.22000000000001 > 99.11009999999997 > 3 > 1 > 6.27e-02 g/l > (3S)-8-[(1R,3S)-3,4-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-2,4-dihydronaphthalen-1-one > 0 > NP0016051 > Elmenol C $$$$