Mrv1652306242120043D 50 52 0 0 0 0 999 V2000 -3.8221 -1.4247 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 -0.4191 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9272 -0.5981 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7166 0.2566 1.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0852 0.0255 1.3468 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0820 1.3302 1.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7021 1.5467 1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1556 2.6317 2.2009 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9437 0.6669 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 0.8385 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 1.7601 1.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 -0.1010 -0.1048 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4646 -0.0614 -0.3767 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1473 -1.2796 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -0.0545 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 -0.2598 1.9928 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 0.2092 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 0.4581 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6615 0.1684 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4033 -0.3412 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 -0.6548 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5770 -1.1710 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9731 -1.4951 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5321 -1.3143 -0.6676 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -2.0271 1.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8826 -0.5850 1.2782 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7724 0.2009 1.7478 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3525 1.0384 -1.6331 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0493 1.1868 -1.1566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9331 1.4903 -2.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0948 -2.0031 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5627 -2.2047 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4276 -0.9985 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4171 -1.4583 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3450 -0.5461 2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6610 2.0232 2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2599 2.9941 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2494 -2.2107 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 -1.2048 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 -1.3484 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 0.3689 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 -0.4774 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1020 -1.3295 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6751 -1.7101 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3703 -0.2421 2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 1.2194 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 0.5280 -2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 2.0800 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0729 2.0270 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 2.4716 -2.2979 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 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 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 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 1 0 0 0 0 18 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 9 2 1 0 0 0 0 29 13 1 0 0 0 0 27 17 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 3 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 8 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 19 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 25 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 1 0 0 0 30 50 1 0 0 0 0 M END > NP0014513 > NP-MRD > [H]OC(=O)C(\[H])=C(/[H])C1=C([H])C2=C(C(=O)[C@](OC(=O)C3=C(O[H])C([H])=C(O[H])C([H])=C3C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C2([H])[H])C([H])([H])O1 > InChI=1S/C21H20O9/c1-10-5-12(22)8-15(23)18(10)20(28)30-21(2)16(24)7-11-6-13(3-4-17(25)26)29-9-14(11)19(21)27/h3-6,8,16,22-24H,7,9H2,1-2H3,(H,25,26)/b4-3+/t16-,21+/m1/s1 > QPTACLRMSGFDEE-DMDWLKPBSA-N > C21H20O9 > 416.382 > 416.110732224 > 8 > 50 > 40.81759864840433 > 1 > 4 > 0 > 1 > (2E)-3-[(6R,7S)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-6-hydroxy-7-methyl-8-oxo-5,6,7,8-tetrahydro-1H-isochromen-3-yl]prop-2-enoic acid > 2.36 > 2.4370375986666675 > -4.08 > 0 > 3 > -1 > 8.687745292132243 > 3.9907906997504545 > -3.363091702046833 > 150.59 > 106.80799999999999 > 5 > 1 > 3.50e-02 g/l > (2E)-3-[(6R,7S)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-6-hydroxy-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-3-yl]prop-2-enoic acid > 0 > NP0014513 > Pinazaphilone A $$$$