Mrv0541 02131515512D 70 72 0 0 0 0 999 V2000 14.5969 1.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5969 0.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8824 2.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8824 0.4618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1679 1.6993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1679 0.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8824 -0.3633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4535 0.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1680 -0.7758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4535 -0.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4535 2.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7391 1.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5969 3.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3114 2.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3114 0.4618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0259 0.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7405 0.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0259 1.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1680 -1.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8824 -2.0133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4535 -2.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8824 -2.8383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1680 -3.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5968 -3.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5968 -4.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8368 3.4217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8368 4.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6214 3.1668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6214 4.5017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.1064 3.8342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.8764 2.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8764 5.2863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9314 3.8342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3244 5.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6834 5.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5793 6.6840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5174 5.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9383 6.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3863 6.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6412 7.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0259 3.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7404 2.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4549 3.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3114 2.9368 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.3114 3.7618 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 16.7404 2.9368 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.7404 3.7618 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 18.1694 2.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3113 -2.8383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0258 -3.2507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0258 -4.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7404 -2.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7404 -2.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4548 -3.2507 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 16.7404 -4.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0258 -5.7258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7404 -5.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4549 -5.7257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8837 -5.7258 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 18.8837 -6.5508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.5982 -6.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1693 -6.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4548 -6.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7403 -6.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0258 -6.5508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3113 -6.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5968 -6.5508 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.3113 -7.7883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3127 -6.5508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5982 -7.7883 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 14 1 6 0 0 0 1 2 1 0 0 0 0 2 15 1 6 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 4 7 1 1 0 0 0 3 5 1 0 0 0 0 5 11 1 1 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 6 0 0 0 9 7 1 0 0 0 0 9 19 1 0 0 0 0 9 10 1 1 0 0 0 11 12 1 0 0 0 0 13 44 2 0 0 0 0 44 14 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 22 20 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 6 0 0 0 24 49 1 0 0 0 0 24 25 2 0 0 0 0 26 48 1 1 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 6 0 0 0 29 32 1 1 0 0 0 29 30 1 0 0 0 0 30 33 1 6 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 35 38 2 0 0 0 0 36 39 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 44 41 1 0 0 0 0 41 46 1 0 0 0 0 46 42 2 0 0 0 0 46 43 1 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 50 49 1 0 0 0 0 50 52 1 0 0 0 0 50 51 1 1 0 0 0 52 54 1 0 0 0 0 51 55 1 0 0 0 0 52 53 2 0 0 0 0 55 57 1 0 0 0 0 57 56 1 0 0 0 0 57 58 2 0 0 0 0 60 59 1 1 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 2 0 0 0 0 61 69 2 0 0 0 0 61 70 1 0 0 0 0 65 56 1 1 0 0 0 M CHG 6 45 -1 47 -1 54 -1 59 1 67 -1 70 -1 M END > CHEBI:83905 > UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioate(4-) > A UDP-N-acetylmuramoyl-L-alanyl-D-γ-glutamyl-meso-2,6-diaminoheptanedioate(4−) in which the muramoyl moiety has α-configuratijon at its anomeric centre; major species at pH 7.3 > 3 > UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminoheptanedioate > C35H51N7O26P2 > 1047.76050 > 1047.23809 > -4 > C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O > InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/p-4/t13-,14+,16+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,34+/m0/s1 > QUHLBZKCGUXHGP-BHBBPGSKSA-J > UDP-AAGM-DIAMINOHEPTANEDIOATE $$$$