Mrv2104 03102313572D 66 72 0 0 1 0 999 V2000 -1.3689 4.2147 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -2.0834 3.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0834 2.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 2.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 2.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 3.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 4.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5124 3.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5124 2.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 2.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 4.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 3.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0599 4.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0599 5.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 5.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 5.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2268 4.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 6.2772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 5.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0599 2.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 1.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0599 1.7397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6544 1.3272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 0.5022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0599 0.0897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7744 0.5022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7744 1.3272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4889 1.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 1.3272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2033 0.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9178 0.0897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6323 0.5022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6323 1.3272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9178 1.7397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9178 -0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3467 0.0897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3467 1.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9178 2.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 0.0897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0599 -0.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 -1.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9891 -1.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 -2.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 -2.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 -3.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 -4.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 -5.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 -5.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6558 -5.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6558 -4.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 -6.2772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5124 -5.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 -0.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5123 1.3272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2268 1.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9414 1.3272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9413 0.5022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2269 0.0896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5123 0.5022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6559 1.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3703 1.3271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6558 0.0897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2269 -0.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 0.0897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 13 6 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 5 20 1 0 0 0 0 8 17 1 0 0 0 0 10 21 1 0 0 0 0 22 20 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 6 0 0 0 29 28 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 31 35 1 1 0 0 0 32 36 1 6 0 0 0 33 37 1 1 0 0 0 34 38 1 6 0 0 0 30 31 1 0 0 0 0 29 30 1 0 0 0 0 23 24 1 0 0 0 0 22 23 1 0 0 0 0 24 40 1 1 0 0 0 25 41 1 6 0 0 0 26 39 1 1 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 35 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 46 47 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 47 48 1 0 0 0 0 47 52 2 0 0 0 0 50 53 1 0 0 0 0 49 54 1 0 0 0 0 45 46 2 0 0 0 0 40 55 1 0 0 0 0 56 21 1 1 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 56 61 1 0 0 0 0 57 58 1 0 0 0 0 56 57 1 0 0 0 0 58 62 1 1 0 0 0 60 65 1 1 0 0 0 61 66 1 6 0 0 0 59 64 1 6 0 0 0 62 63 1 0 0 0 0 M CHG 1 1 1 M END > PHUB002688 > phytohub > OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@H]2O)C(=[O+]3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O > InChI=1S/C42H46O24/c43-12-26-30(51)33(54)36(57)40(63-26)61-24-10-17(45)9-23-18(24)11-25(38(60-23)16-3-5-20(47)22(49)8-16)62-42-39(35(56)31(52)27(13-44)64-42)66-41-37(58)34(55)32(53)28(65-41)14-59-29(50)6-2-15-1-4-19(46)21(48)7-15/h1-11,26-28,30-37,39-44,51-58H,12-14H2,(H4-,45,46,47,48,49,50)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,39-,40-,41+,42-/m1/s1 > YZJPIJNLTTVHHD-GXKMNUNHSA-O > C42H47O24 > 935.813 > 935.245178814 > 23 > 113 > 0.18093024448888306 > 89.05921255770438 > 0 > 15 > 1 > 0 > 2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > 1.21 > -1.263700000000004 > -3.05 > 1 > 0 > 7 > 0 > 7.96714112066707 > 6.646997658345155 > -3.685841192359511 > 398.2700000000001 > 224.34470000000005 > 14 > 0 > 8.59e-01 g/l > 2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > 0 $$$$