Mrv1652306242107403D 48 51 0 0 0 0 999 V2000 -4.7531 2.0147 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4666 0.7264 1.3865 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3508 0.7957 2.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8919 -0.4506 0.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5123 -0.2667 0.7695 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8755 0.1980 -0.5224 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9491 -0.8349 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 -0.6195 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -1.5067 -1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 -1.2974 -1.1940 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3001 -1.6078 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0243 -0.8014 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 0.5497 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 1.5809 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 2.8475 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 3.0821 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 4.3195 -0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3987 2.0740 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8836 0.8263 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 -1.4861 2.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 -1.0615 3.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -2.7272 2.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -2.8702 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -3.8106 0.4183 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1115 -2.6534 -1.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 -2.8922 -2.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 -1.9790 -1.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7602 -2.1421 -1.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1631 2.8483 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8284 2.2651 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6568 1.9622 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3218 0.9462 3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 1.6786 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 -0.0807 3.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8864 -0.9048 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 1.1046 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6122 0.4524 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2616 0.2848 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 -0.2933 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 -1.9709 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 1.4361 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 3.5958 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5884 4.5820 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4631 2.2031 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5033 0.0275 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6111 -3.3841 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 -3.7943 -2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1317 -2.9655 -2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 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 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 9 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 5 2 1 0 0 0 0 27 7 1 0 0 0 0 23 11 1 0 0 0 0 19 13 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 5 35 1 1 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 8 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > NP0010658 > NP-MRD > [H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(C(=O)OC1=O)C([H])([H])C1=C([H])C([H])=C(O[H])C(=C1[H])C([H])([H])[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H] > InChI=1S/C22H20O6/c1-22(2)18(28-22)11-14-9-12(3-8-17(14)24)10-16-19(21(26)27-20(16)25)13-4-6-15(23)7-5-13/h3-9,18,23-24H,10-11H2,1-2H3/t18-/m0/s1 > CKIQGFVEMXGQMC-UHFFFAOYSA-N > C22H20O6 > 380.396 > 380.125988364 > 5 > 48 > 39.59684606554741 > 1 > 2 > 0 > 1 > 3-[(3-{[(2S)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-2,5-dihydrofuran-2,5-dione > 3.28 > 4.344636385666666 > -4.49 > 0 > 4 > 0 > 9.692796129186366 > 8.76091338072535 > -4.223861938056705 > 96.36 > 101.9489 > 5 > 1 > 1.23e-02 g/l > 3-[(3-{[(2S)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)furan-2,5-dione > 0 > NP0010658 > Asperjinone $$$$