Mrv2104 06072104252D 68 74 0 0 0 0 999 V2000 -3.8893 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8893 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7459 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7459 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3975 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3976 1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 2.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3182 1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3182 -0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3182 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8893 -1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 -1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 3.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 2.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7459 -1.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7459 -2.6223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0314 -3.0348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3169 -2.6223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3169 -1.7973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0314 -1.3848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0314 -0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 -3.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 -3.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3975 -3.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 -3.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8893 -3.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 -4.2723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6038 -5.0973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8893 -5.5098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1748 -5.0973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1748 -4.2723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3182 -3.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3182 -5.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8893 -6.3348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0327 -4.2723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 -7.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7459 -8.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7459 -9.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 -9.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 -9.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 -8.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 -7.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7459 -6.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7459 -5.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 -5.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 -5.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 -10.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 -9.6349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 -10.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8356 -1.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 -1.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 -0.4443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4901 -0.4012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1944 -1.1713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3975 -1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 0.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8331 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9784 0.3093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 0.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 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 7 6 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 10 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 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 2 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 2 0 0 0 0 9 30 1 0 0 0 0 15 22 1 0 0 0 0 14 23 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 1 0 0 0 27 26 1 0 0 0 0 26 32 1 6 0 0 0 27 28 1 0 0 0 0 27 33 1 1 0 0 0 28 29 1 0 0 0 0 28 64 1 6 0 0 0 29 30 1 1 0 0 0 31 34 1 0 0 0 0 40 34 1 1 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 36 41 1 1 0 0 0 38 37 1 0 0 0 0 37 42 1 6 0 0 0 38 39 1 0 0 0 0 38 43 1 1 0 0 0 39 40 1 0 0 0 0 39 54 1 6 0 0 0 41 44 1 0 0 0 0 45 46 2 0 0 0 0 45 50 1 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 2 0 0 0 0 45 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 48 56 1 0 0 0 0 47 57 1 0 0 0 0 57 58 1 0 0 0 0 59 60 1 0 0 0 0 59 63 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 1 0 0 0 62 65 1 6 0 0 0 61 66 1 1 0 0 0 61 67 1 6 0 0 0 66 68 1 0 0 0 0 M END > PHUB000700 > phytohub > COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2[C@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=C(OC)C(O)=C5)C4=O)C4=CC=C(O)C(O)=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=1/C43H48O25/c1-59-22-9-16(3-6-19(22)47)4-8-26(50)66-37-32(55)28(51)24(12-44)64-40(37)61-13-25-29(52)33(56)38(68-42-39(57)43(58,14-45)15-62-42)41(65-25)67-36-31(54)27-23(11-21(49)35(60-2)30(27)53)63-34(36)17-5-7-18(46)20(48)10-17/h3-11,24-25,28-29,32-33,37-42,44-49,51-53,55-58H,12-15H2,1-2H3/b8-4+/t24-,25-,28-,29-,32+,33+,37-,38-,39+,40-,41+,42+,43-/s2 > VSMDAOFJZBLZOB-YHYLQSRLNA-N > C43H48O25 > 964.832 > 964.248467046 > 24 > 116 > -0.7518501158300452 > 93.05637003016946 > 0 > 13 > 0 > 0 > (2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-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 > 1.00 > -0.7771871366666671 > -2.81 > 1 > -1 > 7 > -1 > 8.21468892813376 > 6.895958524867266 > -3.6937215920522584 > 389.43000000000006 > 222.83400000000006 > 16 > 0 > 1.49e+00 g/l > (2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-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 $$$$