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0 0 2 0 0 0 0 0 0 0 0 0 12.8605 18.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1174 21.9592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5076 20.5520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 17.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1106 23.5097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6884 22.7842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5682 19.2880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7679 23.9984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5749 18.5625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4029 21.5467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2255 19.7767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 18.5625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 18.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8605 17.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 17.7375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2982 23.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6884 21.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7558 19.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 17.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 18.5625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 17.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8285 21.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4470 22.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2861 16.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5463 21.9592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2595 21.9592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0039 17.7375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.3928 24.2849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4029 23.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8504 20.0632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 18.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7073 25.2624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 20.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8318 23.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6023 21.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4874 25.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1174 24.4342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9450 20.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 20.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4534 23.0210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9740 24.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9110 18.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8625 24.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 17.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9554 23.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4029 20.7217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4130 19.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 19.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6409 21.0407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2982 20.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1649 22.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9167 21.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0985 16.8190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7558 16.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 18.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 17.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8318 21.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9773 21.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0160 22.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9740 21.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4736 18.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 17.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 20.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9231 23.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6884 23.6092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3807 19.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2376 24.6304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4029 22.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0379 19.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5803 24.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9740 22.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2861 18.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2632 23.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8479 20.9363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9693 20.5609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8285 22.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0371 21.2115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9589 19.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 19 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 42 40 1 0 0 0 0 43 41 1 0 0 0 0 53 3 1 4 0 0 0 54 4 1 4 0 0 0 55 5 1 4 0 0 0 56 52 1 0 0 0 0 57 42 1 0 0 0 0 57 56 1 0 0 0 0 58 44 1 0 0 0 0 59 45 1 0 0 0 0 60 46 1 0 0 0 0 61 47 1 0 0 0 0 62 48 1 1 0 0 0 63 49 1 0 0 0 0 64 50 1 0 0 0 0 65 51 1 1 0 0 0 66 43 1 0 0 0 0 67 58 1 0 0 0 0 68 59 1 0 0 0 0 69 60 1 0 0 0 0 70 61 1 0 0 0 0 71 62 1 0 0 0 0 72 63 1 0 0 0 0 73 64 1 0 0 0 0 75 74 1 0 0 0 0 77 65 1 0 0 0 0 77 74 1 0 0 0 0 78 67 1 0 0 0 0 78 70 1 0 0 0 0 79 68 1 0 0 0 0 79 72 1 0 0 0 0 80 69 1 0 0 0 0 80 73 1 0 0 0 0 81 71 1 0 0 0 0 81 76 1 0 0 0 0 82 75 1 0 0 0 0 83 76 1 0 0 0 0 87 44 1 0 0 0 0 87 84 1 6 0 0 0 88 45 1 0 0 0 0 88 85 1 1 0 0 0 89 46 1 0 0 0 0 89 86 1 6 0 0 0 90 53 2 0 0 0 0 67 90 1 6 0 0 0 91 54 2 0 0 0 0 68 91 1 6 0 0 0 92 55 2 0 0 0 0 69 92 1 1 0 0 0 56 93 1 1 0 0 0 93 66 2 0 0 0 0 94 47 1 0 0 0 0 95 48 1 0 0 0 0 96 49 1 0 0 0 0 97 50 1 0 0 0 0 98 51 1 0 0 0 0 99 53 1 0 0 0 0 100 54 1 0 0 0 0 101 55 1 0 0 0 0 57102 1 6 0 0 0 58103 1 1 0 0 0 59104 1 6 0 0 0 60105 1 1 0 0 0 61106 1 6 0 0 0 66107 1 4 0 0 0 70108 1 6 0 0 0 71109 1 6 0 0 0 72110 1 1 0 0 0 73111 1 6 0 0 0 74112 1 1 0 0 0 75113 1 6 0 0 0 76114 1 1 0 0 0 115 84 2 0 0 0 0 116 84 1 0 0 0 0 117 85 2 0 0 0 0 118 85 1 0 0 0 0 119 86 2 0 0 0 0 120 86 1 0 0 0 0 121 52 1 0 0 0 0 82121 1 1 0 0 0 122 62 1 0 0 0 0 122 83 1 0 0 0 0 123 65 1 0 0 0 0 123 82 1 0 0 0 0 77124 1 1 0 0 0 83124 1 6 0 0 0 63125 1 6 0 0 0 87125 1 1 0 0 0 64126 1 1 0 0 0 88126 1 6 0 0 0 127 78 1 0 0 0 0 127 87 1 0 0 0 0 128 79 1 0 0 0 0 128 88 1 0 0 0 0 129 80 1 0 0 0 0 129 89 1 0 0 0 0 81130 1 6 0 0 0 89130 1 1 0 0 0 56131 1 1 0 0 0 57132 1 1 0 0 0 58133 1 6 0 0 0 59134 1 1 0 0 0 60135 1 6 0 0 0 61136 1 6 0 0 0 62137 1 1 0 0 0 63138 1 6 0 0 0 64139 1 1 0 0 0 65140 1 6 0 0 0 67141 1 1 0 0 0 68142 1 6 0 0 0 69143 1 1 0 0 0 70144 1 1 0 0 0 71145 1 1 0 0 0 72146 1 6 0 0 0 73147 1 1 0 0 0 74148 1 6 0 0 0 75149 1 1 0 0 0 76150 1 6 0 0 0 77151 1 1 0 0 0 152 78 1 0 0 0 0 153 79 1 0 0 0 0 154 80 1 0 0 0 0 81155 1 1 0 0 0 82156 1 6 0 0 0 83157 1 1 0 0 0 M END > CHEM040619 > chemdb > [H]C(O)(CO)C([H])(O)C1([H])OC(CC([H])(O)C1([H])N=C(C)O)(OC([H])(CO)C([H])(O)C1([H])OC(CC([H])(O)C1([H])N=C(C)O)(OC([H])(CO)C([H])(O)C1([H])OC(CC([H])(O)C1([H])N=C(C)O)(OC1([H])C([H])(O)C([H])(CO)OC([H])(OC2([H])C([H])(CO)OC([H])(OCC([H])(N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC)C([H])(O)CCCCCCCCCCCCCCC)C([H])(O)C2([H])O)C1([H])O)C(O)=O)C(O)=O)C(O)=O > InChI=1S/C89H160N4O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(107)93-56(57(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-121-82-75(113)74(112)77(65(51-98)123-82)124-83-76(114)81(71(109)62(48-95)122-83)130-89(86(119)120)46-60(105)69(92-55(5)101)80(129-89)73(111)64(50-97)126-88(85(117)118)45-59(104)68(91-54(4)100)79(128-88)72(110)63(49-96)125-87(84(115)116)44-58(103)67(90-53(3)99)78(127-87)70(108)61(106)47-94/h56-65,67-83,94-98,102-106,108-114H,6-52H2,1-5H3,(H,90,99)(H,91,100)(H,92,101)(H,93,107)(H,115,116)(H,117,118)(H,119,120) > KCCVDWWYQWAAED-UHFFFAOYSA-N > C89H160N4O37 > 1878.25 > 1877.076142108 > 41 > 290 > 207.98492991301748 > 0 > 24 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyhexacosylidene)amino]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 2.67 > 6.994199393210454 > -4.90 > 1 > 5 > -3 > 2.553607177047795 > 2.1063355830419286 > 3.364909932452347 > 678.4700000000005 > 458.5503999999995 > 68 > 0 > 2.34e-02 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyhexacosylidene)amino]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > LysoSM(d18:0) $$$$