Mrv1652306242116593D 42 43 0 0 0 0 999 V2000 5.0255 0.5332 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8157 -0.3232 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9537 -1.5374 -0.5098 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 0.3172 -0.6868 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4992 -0.2319 0.3454 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4699 -1.5820 0.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 -2.2528 0.4085 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4897 -3.6667 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 -1.7363 -0.0688 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9810 -2.3256 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 -0.2533 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 0.3886 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4733 -0.3113 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 1.7541 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 2.4246 -0.1134 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0578 2.5003 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 3.9406 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 4.7503 0.6953 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4618 4.5183 0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1223 1.8012 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 2.4821 0.6988 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 0.4086 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4002 0.9460 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7603 1.3369 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8340 -0.0724 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 1.3825 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -0.0494 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 -0.0445 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3224 -2.4596 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 -4.1635 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 -3.6348 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 -4.2523 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 -2.0462 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 -3.0750 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 -2.8087 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 -1.5049 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9063 0.2603 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -0.1854 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2903 -1.3081 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2558 1.9165 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8225 4.7471 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 3.4166 0.8408 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 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 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 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 16 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 5 1 0 0 0 0 22 11 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 1 0 0 0 7 29 1 1 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 6 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > NP0011793 > NP-MRD > [H]OC(=O)C1=C(O[H])C(=C2C(=C1O[H])[C@@]([H])(O[C@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H])C([H])([H])[H] > InChI=1S/C16H20O6/c1-6(17)5-10-12-11(7(2)9(4)22-10)8(3)14(18)13(15(12)19)16(20)21/h7,9-10,18-19H,5H2,1-4H3,(H,20,21)/t7-,9-,10+/m1/s1 > PKONROABJCPGSC-QNSHHTMESA-N > C16H20O6 > 308.33 > 308.125988364 > 6 > 42 > 31.878563268902244 > 1 > 3 > 0 > 1 > (1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-(2-oxopropyl)-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid > 2.09 > 3.6387212009999996 > -2.47 > 0 > 2 > -1 > 13.292916692056831 > 1.5749911481406453 > -4.203696317779296 > 104.06 > 80.08959999999999 > 3 > 1 > 1.04e+00 g/l > (1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-(2-oxopropyl)-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid > 0 > NP0011793 > 7-Carboxypenicitrinol C $$$$