Mrv0541 02241210382D 66 74 0 0 0 0 999 V2000 -3.5652 1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5652 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 1.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 0.2652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4218 0.6777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4218 1.5027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7073 1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 3.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 2.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 2.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5652 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 1.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 3.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8428 -1.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8428 -1.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 -2.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 -1.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 -1.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -2.3810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0151 -1.9685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0151 -1.1435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7295 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 0.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -1.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1585 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1585 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5573 -0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 -3.0881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 -2.3810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8729 -1.1435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8729 0.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 3.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9941 1.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 1.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 -3.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -3.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -4.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 -5.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 -4.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 -3.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 -3.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 -5.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 -4.7701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4891 -3.9451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2035 -3.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -2.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 -2.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -3.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 -3.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 -2.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 -3.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 -6.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 -5.1826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 -3.9451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 -2.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 -1.6557 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 4 17 1 0 0 0 0 9 18 1 1 0 0 0 15 19 1 0 0 0 0 12 20 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 26 25 2 0 0 0 0 25 28 1 0 0 0 0 27 26 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 39 1 1 0 0 0 30 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 32 36 2 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 36 41 1 0 0 0 0 8 21 1 6 0 0 0 16 42 1 0 0 0 0 2 43 1 0 0 0 0 32 44 1 0 0 0 0 45 46 2 0 0 0 0 45 50 1 0 0 0 0 46 47 1 0 0 0 0 46 61 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 48 62 1 0 0 0 0 50 49 2 0 0 0 0 49 52 1 0 0 0 0 51 50 1 0 0 0 0 51 54 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 63 1 1 0 0 0 54 55 1 6 0 0 0 57 55 2 0 0 0 0 55 58 1 0 0 0 0 56 57 1 0 0 0 0 56 60 2 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 64 1 0 0 0 0 60 65 1 0 0 0 0 56 66 1 0 0 0 0 28 45 1 6 0 0 0 M END > NP0049626 > NP-MRD > O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C([C@H]1[C@H](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(O)=C1)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O > InChI=1S/C45H38O21/c46-15-7-18(48)30-29(8-15)64-42(13-3-24(54)37(60)25(55)4-13)39(62)34(30)32-20(50)11-21(51)33-35(40(63)43(66-45(32)33)14-5-26(56)38(61)27(57)6-14)31-19(49)10-17(47)16-9-28(58)41(65-44(16)31)12-1-22(52)36(59)23(53)2-12/h1-8,10-11,28,34-35,39-43,46-63H,9H2/t28-,34-,35+,39-,40-,41+,42+,43+/m0/s1 > NVTLDVSBUJGIAD-QHBXHTPSSA-N > C45H38O21 > 914.7706 > 914.190558278 > 21 > 89.38479973546174 > 0 > 18 > 0 > 0 > (2R,3S,4R)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-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 > 3.03 > 3.5256870469999995 > -3.35 > 0 > 9 > 0 > 8.852092039900647 > 8.375079693821142 > -6.011005500432657 > 391.8300000000001 > 224.95900000000012 > 5 > 0 > 4.08e-01 g/l > (2R,3S,4R)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-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 > NP0049626 > Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin $$$$