Mrv1652306242119493D 56 59 0 0 0 0 999 V2000 -5.4046 0.3150 -1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0395 0.5667 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 1.3745 -1.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5969 1.9667 -3.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 1.5891 -1.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9794 2.4000 -2.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 0.9711 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 1.1991 0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 0.3163 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 -0.7181 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6482 -1.5275 -1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3377 -2.5522 -2.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 -1.3347 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0389 -2.2474 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 -0.2656 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1247 0.5620 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 1.6276 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3758 2.3567 1.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6285 1.7840 1.6782 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4204 0.5570 1.7282 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7679 0.9930 2.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4993 0.1504 0.2641 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7452 -0.5202 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 0.1732 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6447 -0.0546 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2894 -0.9504 0.8105 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7574 -0.7802 0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 -0.7511 2.0819 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4556 -1.9774 2.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -0.5491 1.5245 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5851 -0.7404 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5098 0.8870 -2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1985 0.7376 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0471 2.5710 -3.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 2.8882 -3.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4328 -0.8796 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8564 -3.2520 -2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 -3.2241 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5201 -2.0094 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -2.6130 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9519 -0.1930 2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1796 1.7269 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4770 0.1750 2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 1.5894 3.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6136 1.1942 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5851 0.2522 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0926 -1.3532 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8646 -0.6393 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1065 -1.9991 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0408 -1.3862 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2841 -1.2819 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0920 0.2365 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7785 0.1611 2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4014 -2.1919 3.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9869 -1.7454 3.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9222 -2.8233 2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 7 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 25 2 1 0 0 0 0 16 9 1 0 0 0 0 30 24 1 0 0 0 0 22 15 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 4 34 1 0 0 0 0 6 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 20 41 1 1 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 6 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 26 49 1 6 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 1 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > NP0013756 > NP-MRD > [H]OC1=C(C2=C(C(=O)O[C@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])[H])C(OC2=C(O[H])C(O[H])=C(C3=C2O[C@]([H])(C([H])([H])[H])[C@@]3([H])C([H])([H])[H])C([H])([H])[H])=C1[H])C([H])([H])[H] > InChI=1S/C23H26O7/c1-8-13(6)29-23(27)18-15(7-14(24)10(3)16(8)18)30-22-20(26)19(25)11(4)17-9(2)12(5)28-21(17)22/h7-9,12-13,24-26H,1-6H3/t8-,9-,12-,13-/m1/s1 > AYBJCDJOJFEQJW-NRMKKVEVSA-N > C23H26O7 > 414.454 > 414.167853177 > 5 > 56 > 44.62119350441501 > 1 > 3 > 0 > 1 > (3R)-8-{[(2R,3S)-5,6-dihydroxy-2,3,4-trimethyl-2,3-dihydro-1-benzofuran-7-yl]oxy}-6-hydroxy-3,4,5-trimethyl-3,4-dihydro-1H-2-benzopyran-1-one > 3.98 > 4.878358225666666 > -4.32 > 0 > 4 > 0 > 9.12709131888112 > 8.321320105045974 > -3.7830688090636593 > 105.45000000000002 > 111.21240000000003 > 2 > 1 > 1.98e-02 g/l > (3R)-8-{[(2R,3S)-5,6-dihydroxy-2,3,4-trimethyl-2,3-dihydro-1-benzofuran-7-yl]oxy}-6-hydroxy-3,4,5-trimethyl-3,4-dihydro-2-benzopyran-1-one > 0 > NP0013756 > Penicitol B $$$$