Mrv2104 03102314412D 70 75 0 0 1 0 999 V2000 3.5723 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 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 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -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 -2.8875 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 -2.1434 -0.4125 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 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5723 2.0625 0.0000 C 0 0 2 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 -4.2868 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7144 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 1 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 -3.5723 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5723 0.4125 0.0000 C 0 0 2 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 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8578 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8578 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7144 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.0625 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 0 0 0 11 2 1 0 0 0 0 11 4 2 0 0 0 0 12 5 2 0 0 0 0 12 6 1 0 0 0 0 13 7 2 0 0 0 0 14 3 1 0 0 0 0 15 5 1 0 0 0 0 15 13 1 0 0 0 0 16 6 2 0 0 0 0 16 13 1 0 0 0 0 17 4 1 0 0 0 0 17 14 2 0 0 0 0 18 7 1 0 0 0 0 19 8 1 0 0 0 0 20 9 1 0 0 0 0 21 10 1 0 0 0 0 22 19 1 0 0 0 0 23 20 1 0 0 0 0 24 21 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 30 11 1 0 0 0 0 30 18 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 31 34 1 0 0 0 0 35 8 1 0 0 0 0 36 9 1 0 0 0 0 37 10 1 0 0 0 0 38 12 1 0 0 0 0 39 14 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 48 1 1 0 0 0 0 48 17 1 0 0 0 0 49 15 2 0 0 0 0 49 30 1 0 0 0 0 50 16 1 0 0 0 0 32 50 1 0 0 0 0 51 18 1 0 0 0 0 34 51 1 0 0 0 0 19 52 1 0 0 0 0 32 52 1 0 0 0 0 20 53 1 0 0 0 0 33 53 1 0 0 0 0 21 54 1 0 0 0 0 34 54 1 0 0 0 0 31 55 1 0 0 0 0 33 55 1 0 0 0 0 19 56 1 6 0 0 0 20 57 1 1 0 0 0 21 58 1 1 0 0 0 22 59 1 1 0 0 0 23 60 1 6 0 0 0 24 61 1 6 0 0 0 25 62 1 6 0 0 0 26 63 1 1 0 0 0 27 64 1 1 0 0 0 28 65 1 1 0 0 0 29 66 1 6 0 0 0 31 67 1 6 0 0 0 32 68 1 6 0 0 0 33 69 1 1 0 0 0 34 70 1 1 0 0 0 M CHG 1 49 1 M END > PHUB002696 > phytohub > [H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC3=[O+]C(=C(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=C23)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O > InChI=1S/C34H42O21/c1-48-17-4-11(2-3-14(17)39)30-18(7-13-15(49-30)5-12(38)6-16(13)50-32-28(46)25(43)22(40)19(8-35)52-32)51-34-31(27(45)24(42)21(10-37)54-34)55-33-29(47)26(44)23(41)20(9-36)53-33/h2-7,19-29,31-37,40-47H,8-10H2,1H3,(H-,38,39)/p+1/t19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,31-,32-,33+,34-/m1/s1 > JRZVFIAPPQXNCE-HRTNZEMOSA-O > C34H43O21 > 787.696 > 787.229134825 > 21 > 98 > 0.276022752069085 > 74.67288214637213 > 0 > 13 > 1 > 0 > 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > -0.65 > -4.3613000000000035 > -2.32 > 1 > 0 > 6 > 0 > 8.398770338131575 > 6.661493248035669 > -3.64869226480195 > 340.74000000000007 > 185.29750000000016 > 11 > 0 > 3.93e+00 g/l > 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > 0 $$$$