Mrv0541 02231217432D 94101 0 0 1 0 999 V2000 7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -14.0250 0.0000 C 0 0 1 0 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O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -18.5625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -19.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -21.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -20.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -21.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -19.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -20.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -18.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -18.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -18.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -19.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -20.2125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -21.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -19.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -20.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -18.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -18.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -18.5625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 1 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 1 0 0 0 20 19 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 23 24 1 0 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 1 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 32 33 1 1 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 1 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 42 1 1 0 0 0 41 43 1 0 0 0 0 34 43 1 0 0 0 0 43 44 1 6 0 0 0 32 45 1 0 0 0 0 25 45 1 0 0 0 0 45 46 1 6 0 0 0 22 47 1 0 0 0 0 47 48 1 1 0 0 0 47 49 1 0 0 0 0 49 50 1 1 0 0 0 51 50 1 1 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 1 0 0 0 54 55 1 0 0 0 0 53 56 1 0 0 0 0 56 57 1 6 0 0 0 56 58 1 0 0 0 0 58 59 1 1 0 0 0 58 60 1 0 0 0 0 51 60 1 0 0 0 0 60 61 1 1 0 0 0 62 61 1 1 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 1 0 0 0 65 66 1 0 0 0 0 64 67 1 0 0 0 0 67 68 1 6 0 0 0 67 69 1 0 0 0 0 69 70 1 1 0 0 0 69 71 1 0 0 0 0 62 71 1 0 0 0 0 71 72 1 1 0 0 0 73 72 1 1 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 1 0 0 0 76 77 1 0 0 0 0 75 78 1 0 0 0 0 78 79 1 6 0 0 0 78 80 1 0 0 0 0 80 81 1 1 0 0 0 80 82 1 0 0 0 0 73 82 1 0 0 0 0 82 83 1 6 0 0 0 49 84 1 0 0 0 0 20 84 1 0 0 0 0 84 85 1 1 0 0 0 18 86 1 0 0 0 0 86 87 1 1 0 0 0 86 88 1 0 0 0 0 13 88 1 0 0 0 0 88 89 1 6 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 90 92 2 0 0 0 0 11 93 1 0 0 0 0 5 93 1 0 0 0 0 93 94 1 6 0 0 0 M END > DB04498 > drugbank > CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H]2NC(C)=O)[C@@H]1O > InChI=1S/C52H88N2O40/c1-12(62)53-14-10-80-20(8-60)40(24(14)64)89-46-23(54-13(2)63)31(71)41(21(9-61)87-46)90-50-39(79)43(30(70)22(88-50)11-81-47-38(78)42(29(69)19(7-59)82-47)91-48-36(76)32(72)25(65)15(3-55)83-48)92-51-45(35(75)28(68)17(5-57)85-51)94-52-44(34(74)27(67)18(6-58)86-52)93-49-37(77)33(73)26(66)16(4-56)84-49/h14-52,55-61,64-79H,3-11H2,1-2H3,(H,53,62)(H,54,63)/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43-,44+,45+,46+,47-,48+,49+,50+,51+,52+/m0/s1 > InChIKey=JGGLZQUGOKVDGS-VYTIMWRQSA-N > 40 > 131.29121872926015 > 0 > 25 > 1380.491335706 > 0 > C52H88N2O40 > 0 > N-[(3S,4R,5S,6R)-5-{[(2R,3S,4S,5S,6S)-5-{[(2R,3S,4S,5S,6S)-4-{[(2R,3R,4R,5R,6S)-3-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > -2.22 > -15.54023518333333 > -0.72 > 1381.2445 > 1 > 8 > 0 > 11.944459540469568 > 11.556896438913306 > -3.678622842890803 > 661.9400000000003 > 283.98920000000015 > 24 > 0 > 2.62e+02 g/l > aspartate semialdehyde > 0 > DB04498 > experimental > Aspartate Semialdehyde $$$$