Mrv0541 02241212182D 65 73 0 0 0 0 999 V2000 -4.0071 0.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7216 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7216 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0071 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 0.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 -0.8545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8637 -0.4420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8637 0.3830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1493 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 2.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 2.8581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 2.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 -0.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4361 0.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0366 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 -3.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 -1.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 -3.3295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4348 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 -2.0920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2797 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 -0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5652 -1.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 -3.8304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 -3.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 -4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 -5.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 -5.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4349 -5.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4349 -4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 -4.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 -5.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 -5.3920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9941 -4.5670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7085 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7085 -3.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 -4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -3.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 -2.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 -4.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7085 -5.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 -6.6295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2542 -4.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 -1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 -2.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 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 7 6 1 0 0 0 0 6 5 2 0 0 0 0 5 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 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 12 16 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 9 19 1 1 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 8 22 1 6 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 27 26 2 0 0 0 0 29 26 1 0 0 0 0 28 27 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 6 0 0 0 34 32 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 39 1 0 0 0 0 30 42 1 0 0 0 0 29 43 1 6 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 43 48 1 0 0 0 0 49 48 1 0 0 0 0 48 47 2 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 49 52 1 0 0 0 0 52 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 58 59 1 0 0 0 0 57 60 1 0 0 0 0 51 61 1 1 0 0 0 46 62 1 0 0 0 0 44 63 1 0 0 0 0 36 64 1 0 0 0 0 54 65 1 0 0 0 0 M END > CHEM023885 > chemdb > O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C([C@H]1C(O)[C@H](OC3=C1C(O)=CC(O)=C3[C@H]1[C@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O > InChI=1S/C45H38O20/c46-16-8-21(50)31-30(9-16)63-42(13-1-2-18(47)20(49)3-13)39(61)35(31)33-23(52)12-24(53)34-36(40(62)43(65-45(33)34)15-6-27(56)38(60)28(57)7-15)32-22(51)11-19(48)17-10-29(58)41(64-44(17)32)14-4-25(54)37(59)26(55)5-14/h1-9,11-12,29,35-36,39-43,46-62H,10H2/t29-,35-,36+,39-,40?,41+,42+,43+/m0/s1 > RBFUQMMJTXKBOG-WVKVEKBISA-N > C45H38O20 > 898.7712 > 898.195643656 > 20 > 88.30843065061902 > 0 > 17 > 0 > 0 > (2R,4R)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol > 3.09 > 3.8292523686666664 > -3.40 > 0 > 9 > 0 > 8.939213556661102 > 8.445124860430735 > -5.214622376007022 > 371.6 > 222.9781000000001 > 5 > 0 > 3.57e-01 g/l > (2R,4R)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol > 0 > Catechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin > 148802-38-4 $$$$