Mrv0541 10101211182D 75 76 0 0 0 0 999 V2000 6.4302 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 9.0750 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 5.0013 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 8.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 11.5500 0.0000 O 0 0 0 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 8.5737 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 2.1123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9572 4.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 7.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1006 3.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0434 1.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1006 3.0308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 6.9627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 4.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 0 7 5 1 0 0 0 0 9 8 1 0 0 0 0 12 1 1 6 0 0 0 13 2 1 6 0 0 0 14 3 1 4 0 0 0 15 4 1 4 0 0 0 16 6 1 0 0 0 0 17 7 1 0 0 0 0 18 8 1 0 0 0 0 19 10 1 1 0 0 0 20 11 1 1 0 0 0 21 9 1 0 0 0 0 24 19 1 0 0 0 0 25 23 1 0 0 0 0 25 24 1 0 0 0 0 26 22 1 0 0 0 0 27 20 1 0 0 0 0 27 26 1 0 0 0 0 28 12 1 0 0 0 0 29 17 1 0 0 0 0 30 18 1 0 0 0 0 31 22 1 0 0 0 0 32 13 1 0 0 0 0 33 16 1 0 0 0 0 34 23 1 0 0 0 0 16 35 1 1 0 0 0 36 13 1 0 0 0 0 36 29 2 0 0 0 0 37 12 1 0 0 0 0 31 37 1 1 0 0 0 38 14 2 0 0 0 0 22 38 1 6 0 0 0 39 15 2 0 0 0 0 23 39 1 6 0 0 0 18 40 1 6 0 0 0 40 28 2 0 0 0 0 17 41 1 6 0 0 0 41 30 2 0 0 0 0 42 10 1 0 0 0 0 43 11 1 0 0 0 0 44 14 1 0 0 0 0 45 15 1 0 0 0 0 46 21 2 0 0 0 0 47 21 1 0 0 0 0 24 48 1 6 0 0 0 25 49 1 1 0 0 0 26 50 1 1 0 0 0 28 51 1 4 0 0 0 29 52 1 4 0 0 0 30 53 1 4 0 0 0 54 32 2 0 0 0 0 55 32 1 0 0 0 0 56 33 2 0 0 0 0 57 33 1 0 0 0 0 58 20 1 0 0 0 0 58 31 1 0 0 0 0 59 19 1 0 0 0 0 59 34 1 0 0 0 0 27 60 1 6 0 0 0 34 60 1 1 0 0 0 12 61 1 1 0 0 0 13 62 1 1 0 0 0 16 63 1 1 0 0 0 17 64 1 6 0 0 0 18 65 1 6 0 0 0 19 66 1 6 0 0 0 20 67 1 6 0 0 0 22 68 1 1 0 0 0 23 69 1 1 0 0 0 24 70 1 1 0 0 0 25 71 1 6 0 0 0 26 72 1 6 0 0 0 27 73 1 1 0 0 0 31 74 1 6 0 0 0 34 75 1 6 0 0 0 M END > M2MDB003536 > M2MDB > [H][C@](N)(CCC[C@@]([H])(N=C(O)[C@@]([H])(CCC(O)=O)N=C(O)[C@]([H])(C)N[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])N=C(C)O)C(O)=N[C@]([H])(C)C(O)=O)C(O)=O > InChI=1S/C34H57N7O19/c1-12(28(51)40-18(8-9-21(46)47)30(53)41-17(7-5-6-16(35)33(56)57)29(52)36-13(2)32(54)55)37-31-22(38-14(3)44)26(50)27(20(11-43)58-31)60-34-23(39-15(4)45)25(49)24(48)19(10-42)59-34/h12-13,16-20,22-27,31,34,37,42-43,48-50H,5-11,35H2,1-4H3,(H,36,52)(H,38,44)(H,39,45)(H,40,51)(H,41,53)(H,46,47)(H,54,55)(H,56,57)/t12-,13+,16-,17+,18+,19+,20+,22+,23+,24+,25+,26+,27+,31+,34-/m0/s1 > MKQQKXDNMLOSJC-YFCMHDTQSA-N > C34H57N7O19 > 867.8519 > 867.370922677 > 26 > 84.2819012972601 > 0 > 15 > 0 > 0 > (2S,6R)-2-amino-6-{[(2R)-4-carboxy-2-{[(2S)-2-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]amino}-1-hydroxypropylidene]amino}-1-hydroxybutylidene]amino}-6-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}hexanoic acid > -1.97 > -3.213647257666667 > -3.76 > 0 > 2 > -1 > 3.7884087706507876 > 3.3054752466273847 > 441.7400000000001 > 195.98310000000012 > 23 > 0 > 1.51e-01 g/l > (2S,6R)-2-amino-6-{[(2R)-4-carboxy-2-{[(2S)-2-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]amino}-1-hydroxypropylidene]amino}-1-hydroxybutylidene]amino}-6-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}hexanoic acid > 0 > ECMDB23146 > GlcNAc-MurNAc-L-alanyl-gamma-D-glutamyl-meso-diaminopimelyl-D-alanine $$$$