Mrv0541 08141218162D 134138 0 0 0 0 999 V2000 -10.5169 -35.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0753 -34.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7215 -34.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9260 -34.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 -34.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4845 -33.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2036 -30.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5136 -28.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2328 -25.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5428 -23.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2619 -20.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5719 -18.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 -9.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5465 -11.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2217 -7.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9476 -36.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1522 -35.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3568 -34.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9152 -33.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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-5.9297 -22.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0466 -20.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9589 -17.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9117 -9.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7618 -11.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4371 -7.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 -8.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -14.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 -6.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7949 -12.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3641 -11.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 -8.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 -14.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2001 -5.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9664 -11.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 -13.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 -5.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 -6.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 -12.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5978 -6.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -7.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7510 -11.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8679 -8.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 -8.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1926 -12.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0541 -13.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1537 -6.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 -7.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3095 -9.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1487 -11.4474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 -9.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -15.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5903 -12.8064 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.8240 -7.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 -8.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4702 -8.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2998 -14.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -5.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 -10.8532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0433 -12.6799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1563 -4.9073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 -6.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6125 -12.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3825 -6.0114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -5.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5237 -15.8404 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.6278 -14.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8272 -13.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4411 -14.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 -13.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6309 -6.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6888 -15.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5248 -10.0462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2656 -8.7294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8826 -14.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4080 -12.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 -7.3282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 -7.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9225 -10.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0394 -7.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8057 -13.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4626 -14.6753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0757 -15.2273 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.6342 -13.8683 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.5938 -36.8449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7984 -36.2507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5175 -33.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8275 -31.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 -28.3938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8567 -26.5671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5758 -23.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8858 -21.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6050 -18.7101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9150 -16.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26 16 1 0 0 0 0 27 16 1 0 0 0 0 28 17 1 0 0 0 0 29 17 1 0 0 0 0 30 18 1 0 0 0 0 31 18 1 0 0 0 0 32 19 1 0 0 0 0 33 19 1 0 0 0 0 34 20 1 0 0 0 0 35 20 1 0 0 0 0 36 21 1 0 0 0 0 37 21 1 0 0 0 0 38 22 1 0 0 0 0 39 22 1 0 0 0 0 40 23 1 0 0 0 0 41 23 1 0 0 0 0 42 24 1 0 0 0 0 43 24 1 0 0 0 0 44 25 1 0 0 0 0 45 25 1 0 0 0 0 47 46 1 0 0 0 0 52 1 1 0 0 0 0 52 2 1 0 0 0 0 52 26 2 0 0 0 0 53 3 1 0 0 0 0 53 27 1 0 0 0 0 53 28 2 0 0 0 0 54 4 1 0 0 0 0 54 29 1 0 0 0 0 54 30 2 0 0 0 0 55 5 1 0 0 0 0 55 31 1 0 0 0 0 55 32 2 0 0 0 0 56 6 1 0 0 0 0 56 33 1 0 0 0 0 56 34 2 0 0 0 0 57 7 1 0 0 0 0 57 35 1 0 0 0 0 57 36 2 0 0 0 0 58 8 1 0 0 0 0 58 37 1 0 0 0 0 58 38 2 0 0 0 0 59 9 1 0 0 0 0 59 39 1 0 0 0 0 59 40 2 0 0 0 0 60 10 1 0 0 0 0 60 41 1 0 0 0 0 60 42 2 0 0 0 0 61 11 1 0 0 0 0 61 43 1 0 0 0 0 61 44 2 0 0 0 0 62 12 1 0 0 0 0 62 45 1 0 0 0 0 62 46 2 0 0 0 0 63 13 1 0 0 0 0 64 14 1 0 0 0 0 65 15 1 0 0 0 0 66 48 1 0 0 0 0 67 49 1 0 0 0 0 68 50 1 0 0 0 0 69 51 1 0 0 0 0 71 63 1 0 0 0 0 72 67 1 0 0 0 0 73 68 1 0 0 0 0 74 69 1 0 0 0 0 75 72 1 0 0 0 0 76 73 1 0 0 0 0 78 75 1 0 0 0 0 79 76 1 0 0 0 0 80 77 1 0 0 0 0 81 66 1 0 0 0 0 81 77 1 0 0 0 0 82 70 1 0 0 0 0 82 74 1 0 0 0 0 83 71 1 0 0 0 0 84 83 1 0 0 0 0 85 70 1 0 0 0 0 86 78 1 0 0 0 0 87 80 1 0 0 0 0 88 79 1 0 0 0 0 89 84 1 0 0 0 0 90 64 2 0 0 0 0 90 70 1 4 0 0 0 91 48 1 0 0 0 0 92 49 1 0 0 0 0 93 64 1 0 0 0 0 94 65 2 0 0 0 0 95 66 1 0 0 0 0 96 71 1 0 0 0 0 97 72 1 0 0 0 0 98 73 1 0 0 0 0 99 74 1 0 0 0 0 100 75 1 0 0 0 0 101 76 1 0 0 0 0 102 77 1 0 0 0 0 103 78 1 0 0 0 0 104 79 1 0 0 0 0 105 80 1 0 0 0 0 110 51 1 0 0 0 0 110 86 1 0 0 0 0 111 50 1 0 0 0 0 111 87 1 0 0 0 0 112 47 1 0 0 0 0 113 63 1 0 0 0 0 113 89 1 0 0 0 0 114 65 1 0 0 0 0 114 84 1 0 0 0 0 115 67 1 0 0 0 0 115 86 1 0 0 0 0 116 69 1 0 0 0 0 116 85 1 0 0 0 0 117 68 1 0 0 0 0 117 88 1 0 0 0 0 118 81 1 0 0 0 0 118 87 1 0 0 0 0 119 82 1 0 0 0 0 119 89 1 0 0 0 0 120 83 1 0 0 0 0 120 88 1 0 0 0 0 121 85 1 0 0 0 0 123106 1 0 0 0 0 123107 2 0 0 0 0 123112 1 0 0 0 0 123122 1 0 0 0 0 124108 1 0 0 0 0 124109 2 0 0 0 0 124121 1 0 0 0 0 124122 1 0 0 0 0 125 28 1 0 0 0 0 126 30 1 0 0 0 0 127 32 1 0 0 0 0 128 34 1 0 0 0 0 129 36 1 0 0 0 0 130 38 1 0 0 0 0 131 40 1 0 0 0 0 132 42 1 0 0 0 0 133 44 1 0 0 0 0 134 46 1 0 0 0 0 M CHG 2 93 -1 106 -1 M END > M2MDB001665 > M2MDB > [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP(O)(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(C)C(O)C(OC3OC(COC4OC(C(O)CO)C(O)C4O)C(O)C(O)C3O)C2OC(C)=O)C1N=C(C)[O-])=C(\C)CCC=C(C)C > InChI=1S/C89H147NO32P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-112-123(106,107)122-124(108,109)121-85-70(90-64(14)93)82(74(99)69(116-85)51-110-86-78(103)75(100)72(97)67(49-92)115-86)119-89-84(114-65(15)94)83(71(96)63(13)113-89)120-88-79(104)76(101)73(98)68(117-88)50-111-87-80(105)77(102)81(118-87)66(95)48-91/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,91-92,95-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,93)(H,106,107)(H,108,109)/p-2/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46- > NYDKXESIKHJNQU-FIYHCCFRSA-L > C89H145NO32P2 > 1803.0386 > 1801.922494573 > 29 > 190.3148415727748 > 0 > 14 > -2 > 0 > N-(4-{[3-(acetyloxy)-4-{[6-({[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-2-{[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 phosphonato]oxy})phosphoryl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl)ethanecarboximidate > 5.64 > 9.794707561666666 > -5.15 > 1 > 5 > -1 > 3.150373033193099 > 1.730297946661556 > -3.678628764592533 > 512.9000000000002 > 477.6082999999999 > 53 > 0 > 1.31e-02 g/l > N-(4-{[3-(acetyloxy)-4-{[6-({[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-2-({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 phosphonato]oxyphosphoryl}oxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl)ethanecarboximidate > 0 > ECMDB21257 > O16 antigen undecaprenyl diphosphate $$$$