Mrv1652304292203112D 37 39 0 0 1 0 999 V2000 -0.7145 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4323 -6.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -7.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 -7.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -8.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 -6.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -6.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8091 -5.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 -6.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2178 -7.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 -6.0442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 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 1 6 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 4 9 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 14 13 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 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 2 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 14 24 1 6 0 0 0 3 25 1 6 0 0 0 26 25 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 1 0 0 0 30 33 1 1 0 0 0 29 34 1 6 0 0 0 28 35 1 1 0 0 0 2 36 1 1 0 0 0 1 37 1 6 0 0 0 M END > NP0080124 > NP-MRD > C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C > InChI=1S/C25H40O12/c1-11-8-14(27)9-24(4,5)25(11,33)7-6-12(2)34-23-21(19(31)17(29)15(10-26)36-23)37-22-20(32)18(30)16(28)13(3)35-22/h6-8,12-13,15-23,26,28-33H,9-10H2,1-5H3/b7-6+/t12-,13+,15-,16+,17-,18-,19+,20-,21-,22+,23-,25-/m1/s1 > SWOFNYOUVWQWHE-WLRUMOBRSA-N > C25H40O12 > 532.583 > 532.251976728 > 12 > 77 > 53.859262259121266 > 0 > 7 > 0 > 0 > (4S)-4-[(1E,3R)-3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}but-1-en-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one > -0.66 > -1.075762289666668 > -2.17 > 1 > 3 > 0 > 12.660015312841015 > 12.079409816296332 > -2.981083907310449 > 195.59999999999997 > 128.21009999999995 > 7 > 0 > 3.60e+00 g/l > (4S)-4-[(1E,3R)-3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}but-1-en-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one > 0 > NP0080124 > Zizyvoside I $$$$