Cinnamtannin A2 Mrv1572001071617282D 84 95 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 0 0 0 0 0 0 0 0 3.3402 -3.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 -6.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9698 -6.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9698 -7.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 -7.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 -7.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1736 -7.5232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8881 -7.1107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8881 -6.2857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1736 -5.8732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -5.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 -4.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -5.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 -6.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 -5.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 -5.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 -5.8732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 -8.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -7.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 -4.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 -6.2857 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 0 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 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 7 42 1 1 0 0 0 27 44 1 1 0 0 0 49 84 1 1 0 0 0 M END > FDB016784 > foodb > 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=CC(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/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-/m1/s1 > QFLMUASKTWGRQE-JNIIMKSASA-N > C60H50O24 > 1155.036 > 1154.26920249 > 24 > 134 > 115.37779358534476 > 0 > 20 > 0 > 0 > (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]-4-[(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]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol > 4.05 > 5.757021010333332 > -3.30 > 1 > 12 > 0 > 9.020847148787773 > 8.610721987894308 > -5.2146223756239864 > 441.5200000000001 > 291.52459999999996 > 7 > 0 > 5.76e-01 g/l > (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]-4-[(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]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol > 0 > FDB016784 > Cinnamtannin A2 $$$$