21636071 CDK 0512222200 54 60 0 0 0 0 0 0 0 0999 V2000 7.1139 -0.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7309 2.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2363 -2.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4074 1.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6653 -2.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2363 -5.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 4.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6653 -4.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -4.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 0.0923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1181 -0.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8367 2.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 -3.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9750 0.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9814 2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5986 3.2096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6113 4.8595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6882 0.7168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4043 1.1265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1171 0.7113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9754 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6850 -0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 1.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3979 -0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2656 2.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 3.6641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2363 -4.2902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2557 3.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 3.2316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9508 -3.8777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5219 -3.8777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9508 -3.0527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5219 -3.0527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2593 0.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9326 -0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8332 1.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4078 -1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6653 -1.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5496 1.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5464 1.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 -1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4584 3.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -2.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5460 0.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8364 1.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1697 3.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4648 4.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2621 1.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5524 2.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2653 1.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8873 3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1824 4.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8937 4.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2941 0.3638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 23 1 0 0 0 0 2 29 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 19 4 1 6 0 0 0 32 5 1 1 0 0 0 5 38 1 0 0 0 0 27 6 1 1 0 0 0 26 7 1 6 0 0 0 30 8 1 6 0 0 0 31 9 1 6 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 39 1 0 0 0 0 13 43 1 0 0 0 0 14 48 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 54 1 6 0 0 0 19 20 1 0 0 0 0 20 36 1 1 0 0 0 21 23 1 0 0 0 0 21 34 2 0 0 0 0 22 24 1 0 0 0 0 22 35 2 0 0 0 0 23 25 2 0 0 0 0 24 37 2 0 0 0 0 25 28 1 0 0 0 0 25 39 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 29 42 1 1 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 33 43 1 1 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 36 44 2 0 0 0 0 36 45 1 0 0 0 0 37 38 1 0 0 0 0 38 41 2 0 0 0 0 39 40 2 0 0 0 0 42 46 2 0 0 0 0 42 47 1 0 0 0 0 44 48 1 0 0 0 0 45 49 2 0 0 0 0 46 51 1 0 0 0 0 47 52 2 0 0 0 0 48 50 2 0 0 0 0 49 50 1 0 0 0 0 51 53 2 0 0 0 0 52 53 1 0 0 0 0 M END > CHEBI:191739 > Procyanidin B3 7-glucoside > 2 > (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol > C36H36O17 > 740.667 > 740.19525 > 0 > O1[C@@H]([C@@H](O)[C@](C=2C=3O[C@@H]([C@@H](O)CC3C(O)=CC2O)C4=CC(O)=C(O)C=C4)(C=5C1=CC(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)=CC5O)[H])C7=CC(O)=C(O)C=C7 > InChI=1S/C36H36O17/c37-11-25-29(46)31(48)32(49)36(52-25)50-14-7-21(43)26-24(8-14)51-34(13-2-4-17(39)20(42)6-13)30(47)28(26)27-22(44)10-18(40)15-9-23(45)33(53-35(15)27)12-1-3-16(38)19(41)5-12/h1-8,10,23,25,28-34,36-49H,9,11H2/t23-,25+,28-,29+,30-,31-,32+,33+,34+,36+/m0/s1 > JQKHCULJNVYRGT-XOLODHEFSA-N $$$$