Mrv1572004261605522D 97 99 0 0 1 0 999 V2000 -8.5737 21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 20.2125 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 -7.1447 19.8000 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 -7.1447 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 12.7875 0.0000 C 0 0 0 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 -5.7158 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 17.3250 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 -5.7158 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 15.2625 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 -1.4289 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 12.3750 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 9.2881 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 12.7875 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 10.0026 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 13.6125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 14.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0026 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 14.0250 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 5.7158 14.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 14.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 16.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 11.5500 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 -0.0000 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 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 10.0026 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 14.4375 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 7.8592 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 15.6750 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 3.5724 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 13.2000 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 5.7158 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 4 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 18 2 0 0 0 0 20 17 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 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 2 0 0 0 0 33 31 1 0 0 0 0 38 3 1 4 0 0 0 39 37 1 0 0 0 0 40 32 1 0 0 0 0 40 39 1 0 0 0 0 41 34 1 6 0 0 0 42 35 1 6 0 0 0 43 36 1 1 0 0 0 44 33 1 0 0 0 0 46 41 1 0 0 0 0 47 45 1 0 0 0 0 47 46 1 0 0 0 0 50 48 1 0 0 0 0 51 49 1 0 0 0 0 52 43 1 0 0 0 0 52 49 1 0 0 0 0 53 42 1 0 0 0 0 53 48 1 0 0 0 0 54 45 1 0 0 0 0 55 50 1 0 0 0 0 56 51 1 0 0 0 0 57 38 2 0 0 0 0 45 57 1 1 0 0 0 39 58 1 6 0 0 0 58 44 2 0 0 0 0 59 34 1 0 0 0 0 60 35 1 0 0 0 0 61 36 1 0 0 0 0 62 38 1 0 0 0 0 40 63 1 1 0 0 0 44 64 1 4 0 0 0 46 65 1 6 0 0 0 47 66 1 1 0 0 0 48 67 1 6 0 0 0 49 68 1 1 0 0 0 50 69 1 1 0 0 0 51 70 1 6 0 0 0 71 37 1 0 0 0 0 55 71 1 6 0 0 0 72 41 1 0 0 0 0 72 54 1 0 0 0 0 73 42 1 0 0 0 0 73 55 1 0 0 0 0 74 43 1 0 0 0 0 74 56 1 0 0 0 0 52 75 1 6 0 0 0 54 75 1 6 0 0 0 53 76 1 6 0 0 0 56 76 1 1 0 0 0 77 18 1 0 0 0 0 78 19 1 0 0 0 0 79 30 1 0 0 0 0 80 32 1 0 0 0 0 39 81 1 6 0 0 0 40 82 1 1 0 0 0 41 83 1 1 0 0 0 42 84 1 1 0 0 0 43 85 1 6 0 0 0 45 86 1 6 0 0 0 46 87 1 1 0 0 0 47 88 1 1 0 0 0 48 89 1 1 0 0 0 49 90 1 6 0 0 0 50 91 1 6 0 0 0 51 92 1 1 0 0 0 52 93 1 6 0 0 0 53 94 1 6 0 0 0 54 95 1 1 0 0 0 55 96 1 1 0 0 0 56 97 1 6 0 0 0 M END > CHEM035761 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(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@@]3([H])N=C(C)O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC > InChI=1S/C56H102N2O18/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(64)58-39(40(63)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-71-55-50(69)48(67)53(42(35-60)73-55)76-56-51(70)49(68)52(43(36-61)74-56)75-54-45(57-38(3)62)47(66)46(65)41(34-59)72-54/h18-19,30,32,39-43,45-56,59-61,63,65-70H,4-17,20-29,31,33-37H2,1-3H3,(H,57,62)(H,58,64)/b19-18+,32-30+/t39-,40+,41+,42+,43+,45+,46-,47+,48+,49+,50+,51+,52-,53+,54-,55+,56-/m0/s1 > SUEZBAAUECMPJR-ABUHVSABSA-N > C56H102N2O18 > 1091.428 > 1090.712764452 > 20 > 178 > 125.24432072806617 > 0 > 12 > 0 > 0 > (9E)-N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidic acid > 5.10 > 7.431236940333334 > -4.74 > 1 > 3 > 0 > 6.022712949822183 > 5.39223613869724 > 2.6082767870991854 > 322.86000000000007 > 285.4788999999999 > 41 > 0 > 1.97e-02 g/l > (9E)-N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidic acid > 0 > Ganglioside GA2 (d18:1/9Z-18:1) $$$$