Mrv0541 02241219322D 126143 0 0 0 0 999 V2000 -0.9466 -3.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 -2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -3.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -4.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 -4.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 -4.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -4.5045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4823 -4.0920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4823 -3.2670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2322 -2.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 -2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 -1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 -2.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 -3.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 -2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 -2.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 -2.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 -5.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 -4.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 -1.6170 0.0000 O 0 0 0 0 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0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 -5.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8483 -9.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1338 -8.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 -9.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 -10.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1338 -10.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8483 -10.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5627 -10.4924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2772 -10.0799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2772 -9.2549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5627 -8.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -8.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 -7.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -8.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 -9.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 -8.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 -8.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 -8.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1338 -11.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -10.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1351 -7.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1351 -9.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2541 -12.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 -12.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 -13.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 -13.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2541 -13.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 -13.5111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6830 -13.0986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6830 -12.2736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9685 -11.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3975 -11.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1120 -10.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3975 -11.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1120 -12.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8264 -11.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8264 -11.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 -11.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 -14.3361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3975 -13.5111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5409 -10.6236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5409 -12.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 -11.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6179 -15.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 -14.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1889 -15.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1889 -16.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 -16.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6179 -16.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -16.4442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0468 -16.0317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0468 -15.2067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3323 -14.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7613 -14.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4758 -13.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7613 -13.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4758 -15.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1902 -14.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1902 -13.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 -14.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 -17.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7613 -16.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9047 -13.5567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9047 -15.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0238 -18.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5948 -18.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5948 -19.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 -19.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0238 -19.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7382 -19.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4527 -19.0504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4527 -18.2254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7382 -17.8129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1672 -17.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8817 -16.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1672 -16.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8817 -18.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5961 -17.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5961 -16.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8803 -17.8129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 -20.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1672 -19.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3106 -16.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3106 -18.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 -17.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 6 7 1 0 0 0 0 9 11 1 6 0 0 0 13 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 6 0 0 0 16 20 1 0 0 0 0 15 21 1 0 0 0 0 22 42 2 0 0 0 0 42 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 22 26 1 0 0 0 0 22 30 1 0 0 0 0 26 27 1 0 0 0 0 29 31 1 6 0 0 0 33 31 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 32 36 2 0 0 0 0 23 37 1 0 0 0 0 25 38 1 0 0 0 0 28 39 1 6 0 0 0 36 40 1 0 0 0 0 35 41 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 43 48 1 0 0 0 0 43 52 1 0 0 0 0 48 49 1 0 0 0 0 51 53 1 6 0 0 0 55 53 2 0 0 0 0 53 56 1 0 0 0 0 54 55 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 54 58 2 0 0 0 0 45 59 1 0 0 0 0 47 60 1 0 0 0 0 50 61 1 6 0 0 0 58 62 1 0 0 0 0 57 63 1 0 0 0 0 64 84 2 0 0 0 0 84 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 64 68 1 0 0 0 0 64 72 1 0 0 0 0 68 69 1 0 0 0 0 71 73 1 6 0 0 0 75 73 2 0 0 0 0 73 76 1 0 0 0 0 74 75 1 0 0 0 0 76 77 2 0 0 0 0 77 78 1 0 0 0 0 74 78 2 0 0 0 0 65 79 1 0 0 0 0 67 80 1 0 0 0 0 70 81 1 6 0 0 0 78 82 1 0 0 0 0 77 83 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 85 90 1 0 0 0 0 85 94 1 0 0 0 0 90 91 1 0 0 0 0 93 95 1 6 0 0 0 97 95 2 0 0 0 0 95 98 1 0 0 0 0 96 97 1 0 0 0 0 98 99 2 0 0 0 0 99100 1 0 0 0 0 96100 2 0 0 0 0 87101 1 0 0 0 0 89102 1 0 0 0 0 92103 1 6 0 0 0 100104 1 0 0 0 0 99105 1 0 0 0 0 106126 2 0 0 0 0 126107 1 0 0 0 0 107108 2 0 0 0 0 108109 1 0 0 0 0 109110 2 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 106110 1 0 0 0 0 106114 1 0 0 0 0 110111 1 0 0 0 0 113115 1 6 0 0 0 117115 2 0 0 0 0 115118 1 0 0 0 0 116117 1 0 0 0 0 118119 2 0 0 0 0 119120 1 0 0 0 0 116120 2 0 0 0 0 107121 1 0 0 0 0 109122 1 0 0 0 0 112123 1 6 0 0 0 120124 1 0 0 0 0 119125 1 0 0 0 0 7 42 1 1 0 0 0 27 44 1 1 0 0 0 49 84 1 1 0 0 0 69 86 1 1 0 0 0 91126 1 1 0 0 0 M END > CHEM031162 > chemdb > O[C@@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C([C@@H]7[C@@H](O)[C@H](OC8=C([C@@H]9[C@@H](O)[C@H](OC%10=C([C@@H]%11[C@@H](O)[C@H](OC%12=CC(O)=CC(O)=C%11%12)C%11=CC=C(O)C(O)=C%11)C(O)=CC(O)=C9%10)C9=CC=C(O)C(O)=C9)C(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(O)=CC(O)=C56)C5=CC=C(O)C(O)=C5)C(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1 > InChI=1S/C90H74O36/c91-33-19-48(105)60-59(20-33)121-81(28-2-8-36(93)43(100)14-28)75(116)70(60)62-50(107)23-52(109)64-72(77(118)83(123-87(62)64)30-4-10-38(95)45(102)16-30)66-54(111)25-56(113)68-74(79(120)85(125-89(66)68)32-6-12-40(97)47(104)18-32)69-57(114)26-55(112)67-73(78(119)84(126-90(67)69)31-5-11-39(96)46(103)17-31)65-53(110)24-51(108)63-71(76(117)82(124-88(63)65)29-3-9-37(94)44(101)15-29)61-49(106)22-41(98)34-21-58(115)80(122-86(34)61)27-1-7-35(92)42(99)13-27/h1-20,22-26,58,70-85,91-120H,21H2/t58-,70-,71+,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m1/s1 > UUOWTYGESRVWCF-WKWFDMPLSA-N > C90H74O36 > 1731.529 > 1730.39597876 > 36 > 174.4302318403196 > 0 > 30 > 0 > 0 > (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol > 4.68 > 8.398297007 > -3.25 > 1 > 18 > 0 > 8.955136281792809 > 8.581129036234547 > -5.2146223756239864 > 662.2800000000003 > 436.5411999999997 > 11 > 0 > 9.75e-01 g/l > (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol > 0 > Cinnamtannin III > 88847-05-6 $$$$