Marvin 09131315432D 42 47 0 0 1 0 999 V2000 5.0507 -22.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0449 -23.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7570 -23.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 -21.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4772 -22.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4759 -23.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1923 -23.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9147 -23.0423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9159 -22.2097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1948 -21.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7510 -24.2712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -21.7871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6310 -21.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3433 -22.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0578 -21.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0604 -20.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3423 -20.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6306 -20.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7749 -20.5685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3415 -19.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6276 -23.4565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -20.3538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6313 -19.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6256 -19.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -20.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3450 -18.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0577 -19.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0565 -19.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4953 -19.9402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4965 -19.1076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7754 -18.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 -21.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 -18.6851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2115 -18.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9238 -19.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6383 -18.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6409 -17.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9228 -17.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2112 -17.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3555 -17.4664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9257 -16.6395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2081 -20.3544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 1 0 0 0 9 10 1 0 0 0 0 22 4 1 6 0 0 0 5 6 1 0 0 0 0 3 11 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 28 2 0 0 0 0 1 12 1 0 0 0 0 27 26 2 0 0 0 0 26 23 1 0 0 0 0 27 28 1 0 0 0 0 2 3 1 0 0 0 0 9 13 1 6 0 0 0 3 6 2 0 0 0 0 13 14 2 0 0 0 0 1 2 2 0 0 0 0 27 31 1 0 0 0 0 28 22 1 0 0 0 0 22 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 25 32 1 0 0 0 0 5 4 2 0 0 0 0 23 33 1 0 0 0 0 15 16 2 0 0 0 0 30 34 1 6 0 0 0 4 1 1 0 0 0 0 34 35 2 0 0 0 0 16 17 1 0 0 0 0 35 36 1 0 0 0 0 5 10 1 0 0 0 0 36 37 2 0 0 0 0 17 18 2 0 0 0 0 37 38 1 0 0 0 0 18 13 1 0 0 0 0 38 39 2 0 0 0 0 39 34 1 0 0 0 0 6 7 1 0 0 0 0 37 40 1 0 0 0 0 16 19 1 0 0 0 0 38 41 1 0 0 0 0 7 8 1 0 0 0 0 29 42 1 1 0 0 0 M END > CHEBI:75630 > procyanidin B3 > A proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 8' in α-configuration. It can be found in red wine, in barley, in beer, in peach or in Jatropha macrantha, the Huanarpo Macho. > 3 > Proanthocyanidin B3; Catechin-(4alpha->8)-catechin; Catechin(4a->8)catechin; C-(4a,8)-C > (2R,2'R,3S,3'S,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol > C30H26O12 > 578.52020 > 578.14243 > 0 > O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 > InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29+/m0/s1 > XFZJEEAOWLFHDH-AVFWISQGSA-N > 23567-23-9 > 3586582 > 23567-23-9 > C10209 > LMPK12030003 > Procyanidin_B3 > 20131846; 20568787; 20955177; 21950419; 22629448; 22744145; 22747497; 22783976; 22868163; 23131027; 23411286; 23829187; 23971434 $$$$