Mrv0541 03191306252D 69 75 0 0 0 0 999 V2000 -1.4883 -0.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 0.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9161 0.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6307 1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 -0.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 0.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 2.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 2.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 2.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 2.4388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 4.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0822 4.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0822 3.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3676 3.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 2.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0822 2.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 2.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 3.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5115 3.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0603 2.4374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 0.7902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7323 -4.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0215 -3.8046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0289 -2.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7470 -2.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4578 -2.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7544 -1.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0436 -1.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3255 -1.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6148 -1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8966 -1.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1859 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1932 -0.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 -2.5352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1711 -2.9541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8892 -2.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1637 -3.7791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8745 -4.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 -4.1852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4382 -5.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 -5.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 -3.7663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 -2.9413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0315 -2.5224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 -1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 -1.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6645 -0.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3753 -0.0348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0934 -0.4409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5223 -0.4281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6159 -1.2478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 -1.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8304 -0.6939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3770 -0.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 -1.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2528 -0.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2729 -0.0858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4372 0.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 -1.2658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8189 -1.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -1.6847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3974 -2.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3181 -2.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4677 -1.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -0.0220 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 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 52 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 42 1 1 0 0 0 41 43 1 0 0 0 0 43 44 1 1 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 38 47 1 0 0 0 0 47 48 1 6 0 0 0 48 49 1 0 0 0 0 49 50 1 1 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 6 0 0 0 57 59 1 1 0 0 0 59 60 1 0 0 0 0 57 61 1 0 0 0 0 54 61 1 0 0 0 0 61 62 1 6 0 0 0 53 63 1 0 0 0 0 63 64 1 1 0 0 0 63 65 1 0 0 0 0 50 65 1 0 0 0 0 65 66 1 6 0 0 0 33 67 2 0 0 0 0 28 67 1 0 0 0 0 38 68 1 1 0 0 0 36 68 1 0 0 0 0 53 69 1 6 0 0 0 54 69 1 1 0 0 0 M END > CHEM025298 > chemdb > COC1=CC(=CC=C1O)C1=C(O[C@@H]2OC(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1 > InChI=1S/C44H50O25/c1-59-22-10-17(4-7-19(22)47)5-9-27(50)67-38-33(55)29(51)25(13-45)65-41(38)62-14-26-30(52)34(56)39(69-43-40(57)44(58,15-46)16-63-43)42(66-26)68-37-32(54)28-24(12-21(49)36(61-3)31(28)53)64-35(37)18-6-8-20(48)23(11-18)60-2/h4-12,25-26,29-30,33-34,38-43,45-49,51-53,55-58H,13-16H2,1-3H3/b9-5+/t25-,26?,29+,30+,33-,34-,38+,39+,40-,41+,42-,43-,44+/m0/s1 > OWEXXLIDPNHERV-CYPTYPKOSA-N > C44H50O25 > 978.8528 > 978.26411715 > 24 > 94.81871916050605 > 0 > 12 > 0 > 0 > (2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate > 1.07 > -0.6312930806666665 > -2.90 > 1 > 7 > -1 > 8.88165094971617 > 6.957081510716206 > -3.6858474311441 > 378.43000000000006 > 227.31630000000004 > 17 > 0 > 1.22e+00 g/l > (2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate > 0 > Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] $$$$