Mrv0541 02241212542D 66 74 0 0 0 0 999 V2000 -2.5634 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 0.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9923 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9923 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 -4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9923 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9923 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 -5.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6427 1.7974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 1.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6147 -2.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0436 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.1196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3291 -1.9446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0436 -2.3571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7581 -1.9446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7581 -1.1196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4726 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6147 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0436 -3.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0825 1.7034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3601 -3.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1226 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7101 -3.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1226 -3.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 -3.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3601 -1.6426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1851 -3.0716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3601 -4.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8851 -3.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4726 -3.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4726 -2.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 1.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 9 7 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 16 13 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 1 19 1 0 0 0 0 10 20 1 0 0 0 0 9 21 1 0 0 0 0 12 22 1 0 0 0 0 11 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 14 37 1 0 0 0 0 17 38 1 0 0 0 0 5 39 1 0 0 0 0 39 20 1 0 0 0 0 21 19 1 0 0 0 0 21 40 2 0 0 0 0 42 43 1 0 0 0 0 42 47 1 0 0 0 0 43 44 1 0 0 0 0 43 49 1 1 0 0 0 45 44 1 0 0 0 0 44 41 1 6 0 0 0 45 46 1 0 0 0 0 45 50 1 1 0 0 0 46 47 1 0 0 0 0 46 63 1 6 0 0 0 47 48 1 1 0 0 0 49 51 1 0 0 0 0 52 53 2 0 0 0 0 52 57 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 53 58 1 0 0 0 0 52 59 1 0 0 0 0 57 60 1 0 0 0 0 55 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 38 51 1 0 0 0 0 38 64 2 0 0 0 0 31 65 1 0 0 0 0 65 66 2 0 0 0 0 65 41 1 0 0 0 0 M END > FDB006760 > foodb > O[C@@H]1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C4OCC5=C(C(O)=C(O)C6=C5C4=C3C(=O)O6)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@H](O)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 > InChI=1S/C41H28O25/c42-11-1-7(2-12(43)23(11)46)37(56)66-36-32(55)33-15(63-41(36)60)6-62-38(57)8-3-13(44)25(48)27(50)17(8)20-22-21-19-10(5-61-34(21)30(53)29(20)52)18(28(51)31(54)35(19)65-40(22)59)16-9(39(58)64-33)4-14(45)24(47)26(16)49/h1-4,15,32-33,36,41-55,60H,5-6H2/t15-,32+,33-,36-,41-/m1/s1 > JMCHOJWVWCHHFC-MUAAPLJWSA-N > C41H28O25 > 920.646 > 920.091966446 > 21 > 83.89093781714529 > 0 > 15 > 0 > 0 > (10S,11S,12R,13R,15R)-3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,35-trioxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(31),2,4,6,19,21,23,25,27,32(37),33,38-dodecaen-12-yl 3,4,5-trihydroxybenzoate > 2.76 > 2.723853715333332 > -2.75 > 0 > 9 > -1 > 7.6152050299083545 > 6.998945052231875 > -4.71338544997903 > 427.11000000000007 > 211.25440000000003 > 3 > 0 > 1.65e+00 g/l > (10S,11S,12R,13R,15R)-3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,35-trioxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(31),2,4,6,19,21,23,25,27,32(37),33,38-dodecaen-12-yl 3,4,5-trihydroxybenzoate > 0 > FDB006760 > 2-O-Galloyl-(4S,6S)-gallagoyl-D-glucose $$$$