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0 0 0 0 0 0 0 0 0 0 0 0 0.7145 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7124 16.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0269 17.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 18.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1821 17.4947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7447 17.0650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3696 17.3515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2750 16.4330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0875 16.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 14.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2427 15.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 16.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8393 17.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 18.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.8375 0.0000 O 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 7.1447 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 15.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 21.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 21.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6518 18.1267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5572 17.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8999 16.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 16.2897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5041 15.9929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 15.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 5 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 19 2 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 18 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 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 2 0 0 0 0 38 36 1 0 0 0 0 47 3 1 0 0 0 0 47 39 1 0 0 0 0 48 4 1 4 0 0 0 49 39 1 6 0 0 0 50 46 1 0 0 0 0 51 37 1 0 0 0 0 51 50 1 0 0 0 0 52 40 1 0 0 0 0 53 41 1 0 0 0 0 54 42 1 1 0 0 0 55 43 1 1 0 0 0 56 44 1 6 0 0 0 57 45 1 1 0 0 0 58 38 1 0 0 0 0 59 52 1 0 0 0 0 60 53 1 0 0 0 0 61 54 1 0 0 0 0 62 55 1 0 0 0 0 63 61 1 0 0 0 0 65 63 1 0 0 0 0 66 64 1 0 0 0 0 68 49 1 0 0 0 0 68 62 1 0 0 0 0 69 56 1 0 0 0 0 69 64 1 0 0 0 0 70 57 1 0 0 0 0 71 59 1 0 0 0 0 71 60 1 0 0 0 0 72 67 1 0 0 0 0 72 70 1 0 0 0 0 73 49 1 0 0 0 0 74 66 1 0 0 0 0 75 65 1 0 0 0 0 76 67 1 0 0 0 0 78 40 1 0 0 0 0 78 77 1 6 0 0 0 79 48 2 0 0 0 0 59 79 1 1 0 0 0 50 80 1 6 0 0 0 80 58 2 0 0 0 0 81 41 1 0 0 0 0 82 42 1 0 0 0 0 83 43 1 0 0 0 0 84 44 1 0 0 0 0 85 45 1 0 0 0 0 86 47 2 0 0 0 0 87 48 1 0 0 0 0 51 88 1 1 0 0 0 52 89 1 1 0 0 0 53 90 1 1 0 0 0 58 91 1 4 0 0 0 60 92 1 6 0 0 0 61 93 1 1 0 0 0 62 94 1 1 0 0 0 63 95 1 1 0 0 0 64 96 1 6 0 0 0 65 97 1 1 0 0 0 66 98 1 1 0 0 0 67 99 1 1 0 0 0 100 77 2 0 0 0 0 101 77 1 0 0 0 0 102 46 1 0 0 0 0 74102 1 6 0 0 0 103 55 1 0 0 0 0 103 73 1 0 0 0 0 104 54 1 0 0 0 0 104 75 1 0 0 0 0 105 56 1 0 0 0 0 105 74 1 0 0 0 0 106 57 1 0 0 0 0 106 76 1 0 0 0 0 68107 1 6 0 0 0 75107 1 1 0 0 0 69108 1 6 0 0 0 76108 1 1 0 0 0 70109 1 1 0 0 0 73109 1 1 0 0 0 110 71 1 0 0 0 0 110 78 1 0 0 0 0 72111 1 1 0 0 0 78111 1 1 0 0 0 112 19 1 0 0 0 0 113 20 1 0 0 0 0 114 35 1 0 0 0 0 115 37 1 0 0 0 0 49116 1 1 0 0 0 50117 1 6 0 0 0 51118 1 1 0 0 0 52119 1 6 0 0 0 53120 1 1 0 0 0 54121 1 6 0 0 0 55122 1 6 0 0 0 56123 1 1 0 0 0 57124 1 6 0 0 0 59125 1 1 0 0 0 60126 1 1 0 0 0 61127 1 6 0 0 0 62128 1 6 0 0 0 63129 1 6 0 0 0 64130 1 1 0 0 0 65131 1 1 0 0 0 66132 1 6 0 0 0 67133 1 1 0 0 0 68134 1 6 0 0 0 69135 1 6 0 0 0 70136 1 6 0 0 0 137 71 1 0 0 0 0 72138 1 6 0 0 0 73139 1 6 0 0 0 74140 1 1 0 0 0 75141 1 6 0 0 0 76142 1 6 0 0 0 M END > CHEM040559 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCC(O)=N[C@@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@@]3([H])CC(C)=O)[C@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC > InChI=1S/C78H138N2O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-58(91)80-50(51(88)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)46-102-74-66(98)64(96)69(56(44-84)105-74)108-76-67(99)72(111-78(77(100)101)40-52(89)59(79-48(4)87)71(110-78)60(92)53(90)41-81)70(57(45-85)106-76)109-73-49(39-47(3)86)68(62(94)55(43-83)103-73)107-75-65(97)63(95)61(93)54(42-82)104-75/h19-20,35,37,49-57,59-76,81-85,88-90,92-99H,5-18,21-34,36,38-46H2,1-4H3,(H,79,87)(H,80,91)(H,100,101)/b20-19+,37-35+/t49-,50+,51-,52+,53-,54-,55-,56-,57-,59-,60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,70+,71?,72-,73+,74-,75+,76+,78+/m1/s1 > RAJRIARULFTNFT-LVESDSFNSA-N > C78H138N2O31 > 1599.945 > 1598.928355672 > 33 > 249 > 176.84893087736629 > 0 > 19 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(13E)-1-hydroxydocos-13-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.31 > 5.453370521272644 > -4.61 > 1 > 5 > -1 > 5.3492374791891155 > 3.050596893045607 > 2.490716057522928 > 535.5300000000003 > 398.3961999999996 > 56 > 0 > 3.90e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(13E)-1-hydroxydocos-13-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GM1 (d18:1/22:1(13Z)) $$$$