Mrv0541 08141218032D 60 60 0 0 0 0 999 V2000 15.0039 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 3.7125 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 13.5749 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0039 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8605 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5749 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1460 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5749 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8605 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5749 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -0.4125 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 7.8592 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3335 -3.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3335 -3.0308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.0625 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 0 0 0 0 14 3 1 1 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 11 1 0 0 0 0 20 10 1 6 0 0 0 21 9 1 0 0 0 0 22 20 1 0 0 0 0 23 19 1 0 0 0 0 23 22 1 0 0 0 0 24 12 1 0 0 0 0 25 14 1 0 0 0 0 26 17 1 0 0 0 0 27 18 1 0 0 0 0 28 13 1 0 0 0 0 29 16 1 0 0 0 0 30 16 1 0 0 0 0 31 12 1 0 0 0 0 31 25 2 0 0 0 0 32 13 1 4 0 0 0 32 26 2 0 0 0 0 33 15 2 0 0 0 0 19 33 1 1 0 0 0 18 34 1 6 0 0 0 34 24 2 0 0 0 0 17 35 1 1 0 0 0 35 27 2 0 0 0 0 36 10 1 0 0 0 0 37 15 1 0 0 0 0 38 21 2 0 0 0 0 39 21 1 0 0 0 0 22 40 1 1 0 0 0 24 41 1 4 0 0 0 25 42 1 4 0 0 0 43 26 1 0 0 0 0 27 44 1 4 0 0 0 45 28 2 0 0 0 0 46 28 1 0 0 0 0 47 29 2 0 0 0 0 48 29 1 0 0 0 0 49 11 1 0 0 0 0 49 20 1 0 0 0 0 50 14 1 0 0 0 0 23 50 1 6 0 0 0 12 51 1 1 0 0 0 52 13 1 0 0 0 0 14 53 1 6 0 0 0 54 16 1 0 0 0 0 17 55 1 1 0 0 0 18 56 1 6 0 0 0 19 57 1 6 0 0 0 20 58 1 1 0 0 0 22 59 1 6 0 0 0 23 60 1 1 0 0 0 M END > M2MDB001520 > M2MDB > [H]C(N)(CCC[C@]([H])(N=C(O)[C@@]([H])(CCC(O)=O)N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(C)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)OC[C@]1([H])N=C(C)O)C(O)=NC([H])(C)C(O)=O)C(O)=O > InChI=1S/C29H48N6O15/c1-12(31-25(42)14(3)50-23-19(33-15(4)37)11-49-20(10-36)22(23)40)24(41)34-18(8-9-21(38)39)27(44)35-17(7-5-6-16(30)29(47)48)26(43)32-13(2)28(45)46/h12-14,16-20,22-23,36,40H,5-11,30H2,1-4H3,(H,31,42)(H,32,43)(H,33,37)(H,34,41)(H,35,44)(H,38,39)(H,45,46)(H,47,48)/t12-,13?,14+,16?,17-,18+,19-,20+,22+,23+/m0/s1 > OUWAMZWZTFUVMV-NPLPHQDTSA-N > C29H48N6O15 > 720.7226 > 720.317764896 > 21 > 71.1916322732477 > 0 > 11 > 0 > 0 > (6S)-2-amino-6-{[(2R)-4-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2R,3S,4R,5S)-3-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butylidene]amino}-6-[(1-carboxyethyl)-C-hydroxycarbonimidoyl]hexanoic acid > -1.59 > -3.420156815412336 > -3.78 > 0 > 1 > -1 > 3.4761774842853006 > 1.7405056216922095 > 9.526857846274297 > 359.79 > 167.05510000000012 > 21 > 0 > 1.19e-01 g/l > (6S)-2-amino-6-{[(2R)-4-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2R,3S,4R,5S)-3-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butylidene]amino}-6-[(1-carboxyethyl)-C-hydroxycarbonimidoyl]hexanoic acid > 0 > ECMDB21111 > 1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide $$$$