Mrv0541 05311207142D 90 92 0 0 0 0 999 V2000 15.7184 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7177 -4.7139 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 28.8972 -4.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8605 -9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5762 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.4341 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 -7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7184 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7197 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.4354 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5749 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2026 -5.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.5217 -6.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0052 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.3286 -6.3545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0052 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4328 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7411 -5.6400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.0465 -6.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8670 -6.1350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5616 -5.5538 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 21.4341 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -6.1875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.5749 -8.6625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 31.0231 -5.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9086 -6.7350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6642 -7.1082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.9000 0.0000 O 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 8.5737 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7110 -6.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7045 -4.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8795 -5.6645 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 22.4506 -4.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2756 -5.6645 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 25.0065 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1891 -5.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -4.9500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -4.9500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9072 -3.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9389 -6.0214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1894 -5.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.6968 -6.1686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7230 -3.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.8094 -6.9957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7230 -5.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1905 -6.3319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -5.7750 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 11 10 1 0 0 0 0 14 1 1 6 0 0 0 15 2 1 6 0 0 0 16 3 1 1 0 0 0 17 4 1 4 0 0 0 18 6 1 0 0 0 0 19 7 1 0 0 0 0 20 8 1 0 0 0 0 21 12 1 1 0 0 0 22 13 1 1 0 0 0 23 9 1 0 0 0 0 24 10 1 0 0 0 0 26 22 1 0 0 0 0 27 21 1 0 0 0 0 28 26 1 0 0 0 0 29 25 1 0 0 0 0 29 27 1 0 0 0 0 30 14 1 0 0 0 0 31 16 1 0 0 0 0 32 19 1 0 0 0 0 33 28 1 0 0 0 0 34 15 1 0 0 0 0 35 18 1 0 0 0 0 36 20 1 0 0 0 0 37 25 1 0 0 0 0 18 39 1 6 0 0 0 40 14 1 0 0 0 0 40 31 2 0 0 0 0 41 15 1 0 0 0 0 41 32 2 0 0 0 0 42 17 2 0 0 0 0 25 42 1 6 0 0 0 19 43 1 1 0 0 0 43 23 2 0 0 0 0 20 44 1 6 0 0 0 44 30 2 0 0 0 0 45 24 2 0 0 0 0 45 38 1 0 0 0 0 46 11 2 0 0 0 0 33 46 1 1 0 0 0 46 38 1 0 0 0 0 47 12 1 0 0 0 0 48 17 1 0 0 0 0 23 49 1 4 0 0 0 50 24 1 0 0 0 0 26 51 1 6 0 0 0 27 52 1 6 0 0 0 28 53 1 6 0 0 0 30 54 1 4 0 0 0 31 55 1 4 0 0 0 32 56 1 4 0 0 0 57 34 2 0 0 0 0 58 34 1 0 0 0 0 59 35 2 0 0 0 0 60 35 1 0 0 0 0 61 36 2 0 0 0 0 62 36 1 0 0 0 0 63 38 2 0 0 0 0 68 13 1 0 0 0 0 69 16 1 0 0 0 0 29 69 1 1 0 0 0 70 22 1 0 0 0 0 70 33 1 0 0 0 0 71 21 1 0 0 0 0 71 37 1 0 0 0 0 37 72 1 6 0 0 0 74 64 2 0 0 0 0 74 65 1 0 0 0 0 74 68 1 0 0 0 0 74 73 1 0 0 0 0 75 66 2 0 0 0 0 75 67 1 0 0 0 0 75 72 1 0 0 0 0 75 73 1 0 0 0 0 14 76 1 1 0 0 0 15 77 1 1 0 0 0 16 78 1 6 0 0 0 18 79 1 6 0 0 0 19 80 1 1 0 0 0 20 81 1 6 0 0 0 21 82 1 6 0 0 0 22 83 1 6 0 0 0 25 84 1 1 0 0 0 26 85 1 1 0 0 0 27 86 1 1 0 0 0 28 87 1 1 0 0 0 29 88 1 6 0 0 0 33 89 1 6 0 0 0 37 90 1 1 0 0 0 M CHG 6 10 1 46 1 48 -1 49 -1 65 -1 67 -1 M END > M2MDB001419 > M2MDB > [H][C@@](N)(CCC[C@]([H])(N=C([O-])CC[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(C)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(OP([O-])(=O)OP([O-])(=O)OC[C@@]2([H])O[C@@]([H])([N+]3=C[CH+]C(O)=NC3=O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])N=C(C)[O-])C(O)=O)C(O)=N[C@]([H])(C)C(O)=O)C(O)=O > InChI=1S/C38H58N8O27P2/c1-14(30(54)44-20(36(61)62)8-9-23(49)43-19(7-5-6-18(39)35(59)60)32(56)41-15(2)34(57)58)40-31(55)16(3)69-29-25(42-17(4)48)37(71-21(12-47)27(29)52)72-75(66,67)73-74(64,65)68-13-22-26(51)28(53)33(70-22)46-11-10-24(50)45-38(46)63/h10-11,14-16,18-22,25-29,33,37,47,51-53H,5-9,12-13,39H2,1-4H3,(H9-2,40,41,42,43,44,45,48,49,50,54,55,56,57,58,59,60,61,62,63,64,65,66,67)/p-2/t14-,15+,16+,18+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,37+/m0/s1 > UHRGSQREVOYTOH-HOZNVNQUSA-L > C38H56N8O27P2 > 1118.8362 > 1118.27301165 > 31 > 101.00718767578951 > 0 > 12 > -2 > 0 > 1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5S,6R)-4-[(1R)-1-{[(1S)-1-{[(1R)-3-{[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}pentyl]carboximidato}-1-carboxypropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl phosphonato]oxy}phosphinato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxo-2,5-dihydro-1λ⁵-pyrimidine-1,5-bis(ylium) > 0.67 > -6.1494522434717425 > -3.35 > 1 > 3 > -2 > 1.7024655889011493 > -6.949518619040533 > 575.7600000000001 > 256.4809000000002 > 29 > 0 > 5.60e-01 g/l > 1-[(2R,3R,4S,5R)-5-[({[(2R,3R,4R,5S,6R)-4-[(1R)-1-{[(1S)-1-{[(1R)-3-{[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}pentyl]carboximidato}-1-carboxypropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl phosphonato]oxyphosphinato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxo-5H-1λ⁵-pyrimidine-1,5-bis(ylium) > 0 > ECMDB20621 > UDP-N-Acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate-D-alanine $$$$