Mrv1652304282204032D 45 49 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 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 0.7145 -0.4125 0.0000 C 0 0 0 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 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 2 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 1 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 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 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 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 -0.7145 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 2 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 -2.1434 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 O 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 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 2 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 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 5 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 4 11 1 0 0 0 0 11 12 1 1 0 0 0 9 13 1 1 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 3 20 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 25 27 1 1 0 0 0 27 28 1 0 0 0 0 24 29 1 1 0 0 0 23 30 1 1 0 0 0 22 31 1 1 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 1 34 1 0 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 35 40 1 0 0 0 0 39 41 1 1 0 0 0 41 42 1 0 0 0 0 38 43 1 1 0 0 0 37 44 1 1 0 0 0 36 45 1 6 0 0 0 M END > NP0056209 > NP-MRD > CC1=C2O[C@H](C[C@@H](O)C2=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)C(CO)=C1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C1=CC=C(O)C=C1 > InChI=1S/C29H38O16/c1-10-25(44-28-23(39)21(37)19(35)16(8-31)42-28)13(7-30)27(45-29-24(40)22(38)20(36)17(9-32)43-29)18-14(34)6-15(41-26(10)18)11-2-4-12(33)5-3-11/h2-5,14-17,19-24,28-40H,6-9H2,1H3/t14-,15-,16-,17-,19+,20+,21+,22+,23-,24+,28+,29+/m1/s1 > WZGAICRUQPMGRL-VKIFCDMKSA-N > C29H38O16 > 642.607 > 642.215985144 > 16 > 83 > 63.05882596102407 > 0 > 11 > 0 > 0 > (2S,3S,4S,5R,6R)-2-{[(2R,4R)-4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-7-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > -1.60 > -2.920093693666666 > -2.03 > 1 > 5 > 0 > 11.897488193737557 > 9.470319414093252 > -3.2884994385635835 > 268.67999999999995 > 148.27509999999998 > 8 > 0 > 6.04e+00 g/l > (2S,3S,4S,5R,6R)-2-{[(2R,4R)-4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-7-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > 0 > NP0056209 > Triphyllin B $$$$