Mrv1652304282211322D 34 37 0 0 1 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 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 0.0000 -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 2 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 2.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 3.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 2.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5955 2.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 -2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2118 -2.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5991 -3.1357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1619 -3.8353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5493 -4.5637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3738 -4.5925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8109 -3.8929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4236 -3.1644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6354 -3.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0227 -4.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7611 -5.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 -5.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3374 -3.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 -2.3784 0.0000 C 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 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 6 0 0 0 7 12 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 5 20 1 6 0 0 0 3 21 1 6 0 0 0 21 22 1 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 27 29 1 1 0 0 0 29 30 1 0 0 0 0 26 31 1 1 0 0 0 25 32 1 1 0 0 0 24 33 1 6 0 0 0 3 34 1 1 0 0 0 M END > NP0065292 > NP-MRD > C[C@@]1(CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CCC[C@@]2(C)[C@H](CCC3=CCOC3=O)C(=C)CC[C@H]12 > InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20+,21+,22-,24-,25+,26+/m1/s1 > YGCYRQKJYWQXHG-PCICSIGSSA-N > C26H40O8 > 480.598 > 480.272318248 > 7 > 74 > 51.820523010664154 > 1 > 4 > 0 > 0 > 3-{2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one > 1.88 > 2.197200700999999 > -3.37 > 1 > 4 > 0 > 13.013004148185722 > 12.183367969746309 > -2.981083413061712 > 125.68000000000002 > 124.46679999999994 > 7 > 1 > 2.04e-01 g/l > 3-{2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-hexahydro-1H-naphthalen-1-yl]ethyl}-5H-furan-2-one > 0 > NP0065292 > Neoandrographolide $$$$