Mrv1652306212101093D 49 50 0 0 0 0 999 V2000 3.4878 -1.9619 -3.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7260 -2.4690 -2.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 -1.6191 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 -0.2578 -1.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4431 0.4043 0.0631 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1863 0.3286 0.7449 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 0.9942 2.0141 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1228 0.7706 2.7306 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0855 1.2216 4.0801 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4955 2.4936 1.8199 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5577 3.1780 3.0761 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 2.6707 1.0734 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0174 4.0670 0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8127 1.8718 -0.2279 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1087 1.9884 -0.8372 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 -3.9893 -1.9654 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9428 -4.6065 -0.7115 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4152 -4.5040 -0.6732 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2157 -5.0982 -1.9378 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7374 -4.9781 -1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 -4.4146 -3.1860 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8485 -4.5002 -3.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4537 -4.8842 -4.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4379 -2.4973 -3.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7284 -0.8962 -3.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9047 -2.1081 -4.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 -1.9288 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -0.0699 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0037 0.5519 2.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3741 -0.2954 2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 1.2834 2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 2.0993 4.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6883 2.9593 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 4.0591 2.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6595 2.3693 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7788 4.1039 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 2.3144 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0927 1.3973 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6092 -4.3996 -2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 -4.1707 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 -5.6734 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 -3.4611 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -5.0404 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0407 -6.1654 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -5.4915 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1905 -5.4304 -2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 -3.9303 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0487 -4.9043 -4.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0518 -3.3580 -3.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 5 14 1 0 0 0 0 8 9 1 0 0 0 0 21 19 1 0 0 0 0 14 12 1 0 0 0 0 12 10 1 0 0 0 0 10 7 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 21 22 1 0 0 0 0 19 18 1 0 0 0 0 18 17 1 0 0 0 0 17 16 1 0 0 0 0 16 22 1 0 0 0 0 12 13 1 0 0 0 0 19 20 1 0 0 0 0 14 15 1 0 0 0 0 22 23 2 0 0 0 0 16 2 1 0 0 0 0 2 3 2 0 0 0 0 10 11 1 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 7 8 1 0 0 0 0 5 4 1 0 0 0 0 5 28 1 1 0 0 0 10 33 1 6 0 0 0 12 35 1 1 0 0 0 13 36 1 0 0 0 0 14 37 1 6 0 0 0 15 38 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 7 29 1 1 0 0 0 11 34 1 0 0 0 0 9 32 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 19 44 1 6 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 16 39 1 6 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 3 27 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 M END > NP0041188 > NP-MRD > [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O\C([H])=C(/C([H])([H])[H])[C@]2([H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] > InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h7-8,10,12-17,19-21H,3-6H2,1-2H3/b9-7+/t8-,10-,12-,13-,14+,15-,16-/m1/s1 > CMULNSPKSRFQAF-CLZFNUSMSA-N > C16H26O7 > 330.377 > 330.167853177 > 7 > 49 > 34.53370367501627 > 1 > 4 > 0 > 1 > (2R,5R)-5-methyl-2-[(1E)-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-2-yl]cyclohexan-1-one > -0.09 > -0.18940564133333376 > -1.59 > 0 > 2 > 0 > 13.196449013986534 > 12.201190069757027 > -2.9810919787387533 > 116.45000000000002 > 80.68859999999998 > 4 > 1 > 8.57e+00 g/l > (2R,5R)-5-methyl-2-[(1E)-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-2-yl]cyclohexan-1-one > 0 > NP0041188 > ziziphoroside B $$$$