Spinacetin 3-O-(2''-feruloylglucosyl)(1-6)-[apiosyl(1-2)]-glucoside Mrv2104 06072104252D 69 75 0 0 1 0 999 V2000 3.0929 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3784 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9495 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9495 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6229 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3373 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6229 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3373 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3373 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9084 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6229 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3373 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0518 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6229 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3373 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9084 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4794 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9495 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3784 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 -3.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9861 -3.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3986 -3.1650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0661 -3.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9507 -2.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8466 -2.5519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0181 -1.7450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0928 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8073 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 7 21 1 0 0 0 0 21 22 2 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 24 26 1 0 0 0 0 26 27 2 0 0 0 0 21 27 1 0 0 0 0 4 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 32 31 1 6 0 0 0 32 33 1 0 0 0 0 34 33 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 0 0 0 0 37 34 1 0 0 0 0 37 38 1 1 0 0 0 39 37 1 0 0 0 0 39 40 1 6 0 0 0 41 39 1 0 0 0 0 41 32 1 0 0 0 0 41 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 2 0 0 0 0 47 55 1 0 0 0 0 29 56 1 0 0 0 0 56 57 1 1 0 0 0 56 58 1 0 0 0 0 3 58 1 0 0 0 0 58 59 1 1 0 0 0 1 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 1 0 0 0 62 64 1 6 0 0 0 64 65 1 0 0 0 0 62 66 1 0 0 0 0 1 66 1 0 0 0 0 66 67 1 1 0 0 0 23 68 1 0 0 0 0 68 69 1 0 0 0 0 M END > PHUB000723 > phytohub > COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2[C@@H](OCC3O[C@H](OC4=C(OC5=CC(O)=C(OC)C(O)=C5C4=O)C4=CC(OC)=C(O)C=C4)[C@@H](O[C@H]4OC[C@@](O)(CO)[C@@H]4O)[C@@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@H]2O)=C1 > 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+/m1/s1 > OWEXXLIDPNHERV-LXEZMJNLSA-N > C44H50O25 > 978.859 > 978.26411711 > 24 > 119 > -0.6036086221447434 > 93.8920996718567 > 0 > 12 > 0 > 0 > (2S,3S,4R,5R,6R)-2-{[(3R,4S,5S,6R)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2R,3S,4S)-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 > -1 > 7 > -1 > 8.359691100787021 > 6.902278288148518 > -3.6858474311441003 > 378.43000000000006 > 227.31630000000007 > 17 > 0 > 1.22e+00 g/l > (2S,3S,4R,5R,6R)-2-{[(3R,4S,5S,6R)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[(2R,3S,4S)-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 $$$$