Mrv0541 02241221232D 69 76 0 0 1 0 999 V2000 4.4361 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4361 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1506 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8650 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8650 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1506 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5795 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5795 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5795 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2927 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5782 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1493 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5652 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2797 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2797 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5652 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8650 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2797 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 -0.8250 0.0000 H 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 1 6 1 0 0 0 0 5 7 1 0 0 0 0 8 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 12 14 1 6 0 0 0 14 15 1 0 0 0 0 11 16 1 1 0 0 0 10 17 1 6 0 0 0 9 18 1 1 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 32 31 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 36 38 1 6 0 0 0 38 39 1 0 0 0 0 35 40 1 1 0 0 0 34 41 1 6 0 0 0 33 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 26 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 2 0 0 0 0 24 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 50 55 1 0 0 0 0 55 56 1 0 0 0 0 53 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 22 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 21 63 1 0 0 0 0 63 64 1 0 0 0 0 61 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 24 68 1 6 0 0 0 23 69 1 1 0 0 0 M END > CHEM028367 > chemdb > [H][C@]1(C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@@]1([H])C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)C(O)=O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O > InChI=1S/C44H38O23/c45-11-23-31(49)35(53)37(55)43(65-23)63-21-5-1-3-15-25(17-7-13(39(56)57)9-19(47)27(17)33(51)29(15)21)26-16-4-2-6-22(30(16)34(52)28-18(26)8-14(40(58)59)10-20(28)48)64-44-38(67-42(62)41(60)61)36(54)32(50)24(12-46)66-44/h1-10,23-26,31-32,35-38,43-50,53-55H,11-12H2,(H,56,57)(H,58,59)(H,60,61)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,43-,44-/m1/s1 > WCXZMEMQOKTKSI-ODLWGOIJSA-N > C44H38O23 > 934.7587 > 934.180387522 > 22 > 87.21643331932087 > 0 > 12 > 0 > 0 > (9R)-9-[(9S)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-10-oxo-9,10-dihydroanthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid > 1.00 > 1.8222903199999996 > -3.32 > 1 > 8 > -3 > 3.237530696624481 > 1.745645448200713 > -3.9540754237026876 > 391.33000000000004 > 216.3896000000001 > 12 > 0 > 4.48e-01 g/l > (9R)-9-[(9S)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-10-oxo-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-anthracene-2-carboxylic acid > 0 > Sennoside F > 52842-23-6 $$$$