Mrv1652306242119503D 57 58 0 0 0 0 999 V2000 -3.3104 -3.5571 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8268 -3.4086 -1.4968 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4869 -1.9298 -1.7928 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4226 -1.5666 -0.8288 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8798 -0.1665 -0.9163 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0923 -0.1047 0.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 0.2003 -0.4530 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1661 -0.8895 -0.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -0.6007 -0.5592 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3373 -1.7986 -0.7532 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6246 -1.3225 -1.0843 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0047 0.3313 0.5071 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3589 0.4422 0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0944 0.0529 1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 1.6463 0.2987 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5352 2.4892 1.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 1.4635 0.1822 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1870 1.6517 1.4383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 0.8170 -0.6405 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6733 0.5516 0.6585 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7950 1.4914 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1923 1.8246 2.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5240 3.1462 2.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4163 2.0117 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0057 1.6708 -1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6200 2.1802 -2.5014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9319 0.7787 -1.6768 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9654 -2.7294 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 -3.6681 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9157 -4.4884 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 -4.0276 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5984 -3.7832 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4572 -1.4115 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1771 -1.8614 -2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 -2.2350 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7104 -1.8209 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 0.0295 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2635 0.3168 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4585 -0.0228 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 -2.3928 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9908 -2.3590 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5856 -0.5981 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6932 -0.0513 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1681 0.1918 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9830 -1.0379 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 0.6567 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 2.0661 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 1.9122 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 2.3147 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 2.3865 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5921 1.8629 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 0.6167 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1430 -0.4739 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3766 3.5366 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 3.8480 2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8014 3.1116 3.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2482 2.7060 -0.0015 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 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 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 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 17 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 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 6 0 0 0 7 38 1 6 0 0 0 9 39 1 6 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 1 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 6 0 0 0 16 48 1 0 0 0 0 17 49 1 6 0 0 0 18 50 1 0 0 0 0 19 51 1 1 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 M END > NP0013848 > NP-MRD > [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]2([H])OC(=O)C([H])=C(OC([H])([H])[H])C2([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])OC([H])([H])[H] > InChI=1S/C18H30O9/c1-4-5-6-11(12-7-10(23-2)8-14(20)25-12)26-18-16(22)15(21)17(24-3)13(9-19)27-18/h8,11-13,15-19,21-22H,4-7,9H2,1-3H3/t11-,12-,13+,15+,16-,17+,18+/m0/s1 > GFAFERGPIWWHDJ-CYGVFTLASA-N > C18H30O9 > 390.429 > 390.188982546 > 8 > 57 > 40.38602446404875 > 1 > 3 > 0 > 1 > (6S)-6-[(1S)-1-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}pentyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one > 0.22 > 0.10874648366666678 > -1.81 > 0 > 2 > 0 > 13.771230507730252 > 12.273387791968581 > -2.981292457665214 > 123.91000000000003 > 94.02810000000002 > 9 > 1 > 6.05e+00 g/l > (6S)-6-[(1S)-1-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}pentyl]-4-methoxy-5,6-dihydropyran-2-one > 0 > NP0013848 > Pestalotin 4′-O-methyl-β-mannopyranoside $$$$