Mrv0541 05061312302D 85 95 0 0 0 0 999 V2000 -2.1377 -0.3931 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 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8606 -1.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 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 -3.5891 -3.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 -4.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1894 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 -1.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 -2.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 -2.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 -1.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 -1.4372 -2.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3120 -4.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 -2.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4317 -1.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 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 -0.0027 -1.6452 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 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1601 -3.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8092 -0.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2782 0.0340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 -3.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2894 -1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 0.7388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 -1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0180 -3.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6059 -6.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5697 -1.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 -3.1036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0292 -5.3235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1427 -2.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4485 -4.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0227 0.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1545 -2.8680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.2278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0123 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 19 1 1 0 0 0 0 19 7 2 0 0 0 0 20 2 1 0 0 0 0 20 8 2 0 0 0 0 21 3 1 0 0 0 0 21 9 2 0 0 0 0 22 10 2 0 0 0 0 22 11 1 0 0 0 0 23 12 2 0 0 0 0 23 13 1 0 0 0 0 24 14 2 0 0 0 0 24 15 1 0 0 0 0 25 16 1 0 0 0 0 26 4 1 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 29 17 2 0 0 0 0 29 25 1 0 0 0 0 30 7 1 0 0 0 0 30 26 2 0 0 0 0 31 8 1 0 0 0 0 31 27 2 0 0 0 0 32 9 1 0 0 0 0 32 28 2 0 0 0 0 33 14 1 0 0 0 0 34 17 1 0 0 0 0 35 18 2 0 0 0 0 36 18 1 0 0 0 0 37 10 1 0 0 0 0 38 11 2 0 0 0 0 39 12 1 0 0 0 0 40 13 2 0 0 0 0 41 15 2 0 0 0 0 42 16 1 0 0 0 0 43 33 2 0 0 0 0 43 41 1 0 0 0 0 44 35 1 0 0 0 0 45 34 2 0 0 0 0 46 36 2 0 0 0 0 47 43 1 0 0 0 0 47 44 1 0 0 0 0 48 45 1 0 0 0 0 48 46 1 0 0 0 0 49 37 2 0 0 0 0 49 38 1 0 0 0 0 50 39 2 0 0 0 0 50 40 1 0 0 0 0 51 47 1 0 0 0 0 52 19 1 0 0 0 0 52 42 1 0 0 0 0 53 20 1 0 0 0 0 53 51 1 0 0 0 0 54 21 1 0 0 0 0 55 25 2 0 0 0 0 55 45 1 0 0 0 0 56 44 2 0 0 0 0 56 46 1 0 0 0 0 57 48 1 0 0 0 0 57 54 1 0 0 0 0 58 22 1 0 0 0 0 59 23 1 0 0 0 0 60 24 1 0 0 0 0 61 26 1 0 0 0 0 62 27 1 0 0 0 0 63 28 1 0 0 0 0 64 29 1 0 0 0 0 65 30 1 0 0 0 0 66 31 1 0 0 0 0 67 32 1 0 0 0 0 68 33 1 0 0 0 0 69 34 1 0 0 0 0 70 35 1 0 0 0 0 71 36 1 0 0 0 0 72 37 1 0 0 0 0 73 38 1 0 0 0 0 74 39 1 0 0 0 0 75 40 1 0 0 0 0 76 49 1 0 0 0 0 77 50 1 0 0 0 0 78 51 1 0 0 0 0 79 58 2 0 0 0 0 80 59 2 0 0 0 0 81 41 1 0 0 0 0 81 53 1 0 0 0 0 82 42 1 0 0 0 0 82 58 1 0 0 0 0 83 52 1 0 0 0 0 83 55 1 0 0 0 0 84 54 1 0 0 0 0 84 56 1 0 0 0 0 85 57 1 0 0 0 0 85 59 1 0 0 0 0 M END > CHEM031716 > chemdb > OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=C(O)C=C(O)C4=C3OC(C(C4)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C=C3)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1 > InChI=1S/C59H46O26/c60-24-14-33(68)43-41(15-24)81-53(20-2-5-27(62)31(66)8-20)51(78)47(43)44-35(70)18-36(71)46-48(57(85-59(80)23-12-39(74)50(77)40(75)13-23)54(84-56(44)46)21-3-6-28(63)32(67)9-21)45-34(69)17-29(64)25-16-42(82-58(79)22-10-37(72)49(76)38(73)11-22)52(83-55(25)45)19-1-4-26(61)30(65)7-19/h1-15,17-18,42,47-48,51-54,57,60-78H,16H2 > CSQVLCNLSUIXDX-UHFFFAOYSA-N > C59H46O26 > 1170.9809 > 1170.227731644 > 24 > 111.38508900553713 > 0 > 19 > 0 > 0 > 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate > 4.25 > 7.6055907793333315 > -3.62 > 1 > 11 > 0 > 8.325975332391966 > 7.773636493244277 > -5.473517602141507 > 464.66000000000014 > 290.5456999999998 > 11 > 0 > 2.80e-01 g/l > 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate > 0 > Procyanidin C1 3',3''-digallate > 106533-61-3 > ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate; Epicatechin-(4beta->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate; [Epicatechin 3-gallate(4beta->8)]2-catechin $$$$