Structure #1 Mrv0541 02241212082D 51 58 0 0 0 0 999 V2000 -4.8517 1.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5661 2.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5661 2.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8517 3.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1372 2.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1372 2.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 1.7285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4227 3.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 2.9660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7083 2.1410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9938 3.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2793 2.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9938 4.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2793 4.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 4.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 3.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2806 3.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8517 0.9035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1496 4.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1496 2.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 -0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6085 0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 0.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -0.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5282 -1.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 -0.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9564 -1.6150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2289 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 -2.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6304 -2.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3847 -1.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0854 -2.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0587 -2.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3311 -3.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 1.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7594 -3.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3044 -4.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5414 0.9044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 0.1818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7643 0.1653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1911 0.8713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7930 1.5939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9682 1.6105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2328 2.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2198 2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0159 0.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 -0.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5127 -0.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 -1.2469 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 1 18 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 6 0 0 0 9 37 1 1 0 0 0 10 46 1 6 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 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 15 19 1 0 0 0 0 16 20 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 1 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 36 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 40 41 1 0 0 0 0 40 45 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 6 0 0 0 44 47 1 6 0 0 0 43 48 1 1 0 0 0 42 49 1 1 0 0 0 41 50 1 1 0 0 0 50 51 1 0 0 0 0 M END > FDB000126 > foodb > OC[C@H]1O[C@H](O[C@@H]2[C@@H]3C4=C(O[C@]2(OC2=C3C3=C(CC[C@H](O3)C3=CC(O)=C(O)C=C3)C=C2)C2=CC(O)=C(O)C=C2)C=C(O)C=C4O)[C@H](O)[C@@H](O)[C@H]1O > InChI=1S/C36H34O15/c37-13-26-30(44)31(45)32(46)35(48-26)49-34-29-27-22(43)11-17(38)12-25(27)51-36(34,16-4-6-19(40)21(42)10-16)50-24-8-3-14-2-7-23(47-33(14)28(24)29)15-1-5-18(39)20(41)9-15/h1,3-6,8-12,23,26,29-32,34-35,37-46H,2,7,13H2/t23-,26+,29+,30-,31-,32+,34+,35+,36+/m0/s1 > MVLCXMXCRQYNIC-TWULTLMFSA-N > C36H34O15 > 706.6462 > 706.189770418 > 15 > 68.60907961627161 > 0 > 10 > 0 > 0 > (2R,3R,4S,5R,6R)-2-{[(1R,5S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-17,19-dihydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-21-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > 2.41 > 3.198165379666666 > -3.43 > 0 > 8 > 0 > 9.189618496524249 > 8.714595558657553 > -3.678622313234082 > 248.44999999999993 > 173.26720000000006 > 5 > 0 > 2.63e-01 g/l > (2R,3R,4S,5R,6R)-2-{[(1R,5S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-17,19-dihydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-21-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > 0 > FDB000126 > Epicatechin-(2alpha->7,4alpha->8)-epicatechin 3-galactoside $$$$