Marvin 05231117022D 130131 0 0 1 0 999 V2000 46.9717 -62.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.2455 -62.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5227 -62.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.2455 -61.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7899 -62.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.0664 -62.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3446 -62.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6175 -62.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3446 -61.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.8918 -62.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1683 -62.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.4466 -62.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7195 -62.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.4466 -61.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9896 -62.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2734 -62.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5548 -62.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5548 -61.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8279 -63.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8279 -62.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2248 -63.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5023 -63.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5023 -62.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7795 -64.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7795 -63.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1718 -65.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4490 -64.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4490 -63.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7267 -65.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7267 -65.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1190 -66.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4006 -65.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4006 -65.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6737 -67.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6737 -66.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0660 -67.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3478 -67.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3478 -66.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6251 -68.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6251 -67.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0176 -68.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2991 -68.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2991 -67.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5723 -69.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5723 -68.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9648 -69.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2464 -69.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2464 -68.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5194 -70.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5194 -69.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9161 -71.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1934 -70.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1934 -69.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4709 -71.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4709 -71.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7565 -72.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0420 -71.9123 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.0420 -71.0873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2607 -72.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3278 -72.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6133 -71.9120 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.8988 -72.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6134 -71.0870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8497 -72.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1843 -72.7370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1843 -73.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4698 -72.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4698 -73.9745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7554 -72.7370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7554 -73.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8988 -73.9745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0409 -73.9745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0409 -72.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0409 -71.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8988 -74.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6132 -75.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1843 -75.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3264 -73.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3264 -72.7369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6119 -72.3244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6119 -73.9745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8974 -72.7369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8974 -73.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6119 -74.7994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1829 -73.9744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1829 -72.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6119 -71.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3263 -71.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8974 -75.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8973 -76.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1829 -74.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4399 -75.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7255 -75.9872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7255 -76.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9713 -75.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4399 -77.2248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0110 -77.2247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2965 -76.8122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5820 -77.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2966 -75.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8676 -76.8121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5820 -78.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1453 -77.2108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4389 -76.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1295 -78.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4249 -75.9996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7166 -77.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4072 -78.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3913 -79.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6690 -79.6579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0977 -79.6854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9998 -80.0762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2887 -79.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9580 -80.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5776 -80.0344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2887 -78.8213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2469 -81.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8665 -80.4526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2469 -82.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1554 -80.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8665 -81.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5358 -82.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4443 -80.4526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1554 -79.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5358 -83.2970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 -80.8291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0639 -80.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 -81.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3529 -80.8291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0639 -79.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 0 5 6 1 0 0 0 0 17 18 1 0 0 0 0 6 7 1 0 0 0 0 32 31 1 0 0 0 0 34 35 1 0 0 0 0 35 32 2 0 0 0 0 34 36 1 0 0 0 0 7 8 2 0 0 0 0 37 38 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 17 16 1 0 0 0 0 19 20 1 0 0 0 0 37 36 1 0 0 0 0 39 40 1 0 0 0 0 40 37 2 0 0 0 0 39 41 1 0 0 0 0 20 17 2 0 0 0 0 42 43 1 0 0 0 0 19 21 1 0 0 0 0 3 5 1 0 0 0 0 22 23 1 0 0 0 0 42 41 1 0 0 0 0 44 45 1 0 0 0 0 45 42 2 0 0 0 0 44 46 1 0 0 0 0 47 48 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 22 21 1 0 0 0 0 24 25 1 0 0 0 0 47 46 1 0 0 0 0 49 50 1 0 0 0 0 50 47 2 0 0 0 0 49 51 1 0 0 0 0 25 22 2 0 0 0 0 52 53 1 0 0 0 0 24 26 1 0 0 0 0 10 11 1 0 0 0 0 27 28 1 0 0 0 0 11 12 1 0 0 0 0 52 51 1 0 0 0 0 54 52 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 27 26 1 0 0 0 0 29 30 1 0 0 0 0 30 27 2 0 0 0 0 29 31 1 0 0 0 0 2 4 1 0 0 0 0 32 33 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 57 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 61 64 1 0 0 0 0 66 65 1 0 0 0 0 67 65 1 0 0 0 0 68 66 1 0 0 0 0 69 67 1 0 0 0 0 70 68 1 0 0 0 0 70 69 1 0 0 0 0 65 62 1 6 0 0 0 66 71 1 6 0 0 0 70 72 1 6 0 0 0 69 73 1 1 0 0 0 73 74 1 0 0 0 0 71 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 2 0 0 0 0 78 72 1 1 0 0 0 78 79 1 0 0 0 0 80 79 1 0 0 0 0 81 78 1 0 0 0 0 82 80 1 0 0 0 0 83 81 1 0 0 0 0 83 82 1 0 0 0 0 81 84 1 6 0 0 0 83 85 1 1 0 0 0 82 86 1 6 0 0 0 80 87 1 1 0 0 0 87 88 1 0 0 0 0 90 89 2 0 0 0 0 91 89 1 0 0 0 0 84 89 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 93 95 1 1 0 0 0 94 96 2 0 0 0 0 68 92 1 1 0 0 0 94 97 1 0 0 0 0 98 97 1 6 0 0 0 98 99 1 0 0 0 0 98100 1 0 0 0 0 99101 1 0 0 0 0 99102 2 0 0 0 0 103101 1 6 0 0 0 103104 1 0 0 0 0 103105 1 0 0 0 0 104106 2 0 0 0 0 104107 1 0 0 0 0 105108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 109111 2 0 0 0 0 112110 1 1 0 0 0 112113 1 0 0 0 0 112114 1 0 0 0 0 113115 1 0 0 0 0 113116 2 0 0 0 0 114117 1 0 0 0 0 118115 1 6 0 0 0 117119 1 0 0 0 0 118120 1 0 0 0 0 118121 1 0 0 0 0 119122 1 0 0 0 0 120123 1 0 0 0 0 120124 2 0 0 0 0 122125 1 0 0 0 0 126123 1 6 0 0 0 126127 1 0 0 0 0 126128 1 0 0 0 0 127129 1 0 0 0 0 127130 2 0 0 0 0 M END > CHEBI:27811 > undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine > An undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine. > 3 > CHEBI:27202; CHEBI:9872 > Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine; N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine > C94H157N9O25P2 > 1875.24520 > 1874.07659 > 0 > C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O > InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 > CALJPWOWZPDIQK-PRHZHQPTSA-N > 15228543 $$$$