Mrv0541 07191210222D 130131 0 0 1 0 999 V2000 20.6250 -12.1687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9237 -11.7562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.2850 -11.7975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.6250 -14.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9237 -10.9725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6862 -11.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2850 -10.9725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.9862 -12.1687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9237 -14.6025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.6250 -10.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2225 -10.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6137 -12.5400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.9862 -10.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9237 -15.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2225 -14.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2225 -9.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6137 -13.3650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9125 -12.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2225 -15.7575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5837 -15.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8712 -13.7362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2737 -13.7362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2112 -12.5400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5625 -16.1700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2112 -13.3237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8712 -14.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9337 -13.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5100 -12.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8612 -15.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5212 -16.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5100 -13.7362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6350 -13.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9337 -12.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5100 -11.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1600 -16.1287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8612 -14.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4587 -15.7162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7575 -16.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2525 -14.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0975 -15.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4687 -15.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2525 -14.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3962 -16.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6950 -15.7162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3962 -16.9537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9937 -16.1287 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2925 -15.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9937 -16.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6325 -16.1287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2925 -14.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2925 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8900 -16.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2925 -18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2300 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8900 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5912 -18.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5287 -16.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2300 -15.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5912 -19.3050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8275 -16.8712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1262 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8275 -17.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 -16.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1675 -15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5450 -8.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9262 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1837 -8.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1837 -7.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4825 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4825 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4512 -10.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.6300 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8875 -8.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1450 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8875 -7.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4025 -8.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7012 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9587 -8.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2162 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9587 -7.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4737 -8.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7725 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0300 -8.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2875 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0300 -7.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5850 -10.5600 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.7187 -10.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5850 -9.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5850 -11.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8525 -10.5600 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.8525 -9.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8525 -11.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5696 -12.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5315 -12.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5696 -13.5771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9262 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1837 -8.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1837 -7.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4825 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4825 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9262 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1837 -8.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1837 -7.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4825 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4825 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9262 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1837 -8.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1837 -7.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4825 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4825 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9262 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1837 -8.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1837 -7.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4825 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4825 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9262 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1837 -8.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1837 -7.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4825 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4825 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9262 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1837 -8.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1837 -7.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4825 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4825 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9262 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1837 -8.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1837 -7.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4825 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4825 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 1 0 0 0 12 6 1 1 0 0 0 7 13 1 6 0 0 0 9 14 1 0 0 0 0 9 15 1 1 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 6 0 0 0 18 23 1 0 0 0 0 24 19 1 1 0 0 0 21 25 1 0 0 0 0 21 26 1 1 0 0 0 22 27 1 0 0 0 0 23 28 1 1 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 6 0 0 0 27 32 1 0 0 0 0 27 33 2 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 29 36 2 0 0 0 0 37 35 1 6 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 2 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 46 44 1 1 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 2 0 0 0 0 48 51 1 0 0 0 0 52 49 1 6 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 53 56 1 0 0 0 0 54 57 1 0 0 0 0 54 58 2 0 0 0 0 56 59 1 0 0 0 0 60 57 1 6 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 61 63 1 0 0 0 0 61 64 2 0 0 0 0 7 10 1 0 0 0 0 23 25 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 79 81 1 0 0 0 0 74 76 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 84 65 1 0 0 0 0 73 75 1 0 0 0 0 71 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 86 89 2 0 0 0 0 87 90 1 0 0 0 0 90 13 1 0 0 0 0 90 91 1 0 0 0 0 90 92 2 0 0 0 0 8 93 1 0 0 0 0 93 94 1 0 0 0 0 93 95 2 0 0 0 0 67 68 1 0 0 0 0 67 66 1 0 0 0 0 69 70 1 0 0 0 0 70 67 2 0 0 0 0 127126 1 0 0 0 0 127128 1 0 0 0 0 130127 2 0 0 0 0 129130 1 0 0 0 0 122121 1 0 0 0 0 122123 1 0 0 0 0 125122 2 0 0 0 0 124125 1 0 0 0 0 117116 1 0 0 0 0 117118 1 0 0 0 0 120117 2 0 0 0 0 119120 1 0 0 0 0 112111 1 0 0 0 0 112113 1 0 0 0 0 115112 2 0 0 0 0 114115 1 0 0 0 0 107106 1 0 0 0 0 107108 1 0 0 0 0 110107 2 0 0 0 0 109110 1 0 0 0 0 102101 1 0 0 0 0 102103 1 0 0 0 0 105102 2 0 0 0 0 104105 1 0 0 0 0 97 96 1 0 0 0 0 97 98 1 0 0 0 0 100 97 2 0 0 0 0 99100 1 0 0 0 0 96 69 1 0 0 0 0 66104 1 0 0 0 0 101109 1 0 0 0 0 106114 1 0 0 0 0 111119 1 0 0 0 0 116124 1 0 0 0 0 121129 1 0 0 0 0 65126 1 0 0 0 0 71 99 1 0 0 0 0 M STY 1 1 MUL M SCN 1 1 HT M SAL 1 15 66 67 68 69 70 96 97 98 99 100 101 102 103 104 105 M SAL 1 15 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 M SAL 1 10 121 122 123 124 125 126 127 128 129 130 M SPA 1 5 66 67 68 69 70 M SDI 1 4 26.3175 -10.6012 26.3175 -7.5075 M SDI 1 4 28.0912 -7.5075 28.0912 -10.6012 M SBL 1 2 131 130 M SMT 1 8 M END > M2MDB003414 > M2MDB > NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H](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@@H]1NC(C)=O)C(O)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(O)=O > InChI=1S/C94H156N8O26P2/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(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(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 > ULXTYUPMJXVUHQ-OVTFQNCVSA-N > C94H156N8O26P2 > 1876.23 > 1875.060600228 > 24 > 202.75016267800743 > 0 > 16 > 0 > 0 > (2R)-4-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-2-[(2S)-2-[(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[hydroxy({[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]butanoic acid > 3.23 > 8.789185681566261 > -5.78 > 0 > 2 > -3 > 2.8132661284105995 > 1.7123654079365638 > 10.193721582410607 > 524.4499999999999 > 503.83089999999993 > 63 > 0 > 3.10e-03 g/l > lipid II > 0 > ECMDB23024 > GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-diphosphoundecaprenol $$$$