Mrv1652310011601112D 95 97 0 0 1 0 999 V2000 -10.0026 5.7750 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 5.5434 -5.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 -4.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3293 -1.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8256 -4.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2007 -4.6137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0471 -2.2880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4828 -3.8385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2347 -2.4312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9525 -3.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3276 -4.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2953 -3.6952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -0.8808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6380 -4.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 -5.2457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 -2.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -1.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6098 -5.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 -4.6137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 -3.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0131 -4.4705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5169 -1.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 -3.9817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7650 -3.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 -2.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 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 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 13 1 0 0 0 0 19 17 1 0 0 0 0 20 19 1 0 0 0 0 21 18 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 2 0 0 0 0 27 25 1 0 0 0 0 33 3 1 4 0 0 0 34 32 1 0 0 0 0 35 26 1 0 0 0 0 35 34 1 0 0 0 0 36 28 1 0 0 0 0 37 29 1 0 0 0 0 38 30 1 1 0 0 0 39 31 1 1 0 0 0 40 27 1 0 0 0 0 41 36 1 0 0 0 0 42 37 1 0 0 0 0 43 38 1 0 0 0 0 45 44 1 0 0 0 0 47 39 1 0 0 0 0 47 44 1 0 0 0 0 48 41 1 0 0 0 0 48 42 1 0 0 0 0 49 43 1 0 0 0 0 49 46 1 0 0 0 0 50 45 1 0 0 0 0 51 46 1 0 0 0 0 53 28 1 0 0 0 0 53 52 1 6 0 0 0 54 33 2 0 0 0 0 41 54 1 1 0 0 0 34 55 1 6 0 0 0 55 40 2 0 0 0 0 56 29 1 0 0 0 0 57 30 1 0 0 0 0 58 31 1 0 0 0 0 59 33 1 0 0 0 0 35 60 1 6 0 0 0 36 61 1 1 0 0 0 37 62 1 6 0 0 0 40 63 1 4 0 0 0 42 64 1 1 0 0 0 43 65 1 6 0 0 0 44 66 1 1 0 0 0 45 67 1 1 0 0 0 46 68 1 1 0 0 0 69 52 2 0 0 0 0 70 52 1 0 0 0 0 71 32 1 0 0 0 0 50 71 1 1 0 0 0 72 38 1 0 0 0 0 72 51 1 0 0 0 0 73 39 1 0 0 0 0 73 50 1 0 0 0 0 47 74 1 1 0 0 0 51 74 1 6 0 0 0 75 48 1 0 0 0 0 75 53 1 0 0 0 0 49 76 1 6 0 0 0 53 76 1 1 0 0 0 77 24 1 0 0 0 0 78 26 1 0 0 0 0 34 79 1 6 0 0 0 35 80 1 1 0 0 0 36 81 1 6 0 0 0 37 82 1 6 0 0 0 38 83 1 1 0 0 0 39 84 1 6 0 0 0 41 85 1 1 0 0 0 42 86 1 1 0 0 0 43 87 1 1 0 0 0 44 88 1 6 0 0 0 45 89 1 6 0 0 0 46 90 1 6 0 0 0 47 91 1 1 0 0 0 92 48 1 0 0 0 0 49 93 1 1 0 0 0 50 94 1 6 0 0 0 51 95 1 1 0 0 0 M END > BMDB0004842 > bmdb > [H]C(CCCCCCCCCCCCC)=C([H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(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)N=C(O)CCCCCCCCCCC > InChI=1S/C53H96N2O21/c1-4-6-8-10-12-14-15-16-17-19-20-22-24-26-35(60)34(55-40(63)27-25-23-21-18-13-11-9-7-5-2)32-71-50-45(67)44(66)47(39(31-58)73-50)74-51-46(68)49(43(65)38(30-57)72-51)76-53(52(69)70)28-36(61)41(54-33(3)59)48(75-53)42(64)37(62)29-56/h24,26,34-39,41-51,56-58,60-62,64-68H,4-23,25,27-32H2,1-3H3,(H,54,59)(H,55,63)(H,69,70)/b26-24+/t34-,35+,36-,37+,38+,39+,41+,42+,43-,44+,45-,46+,47+,48?,49-,50+,51-,53-/m0/s1 > WWDJRYLWFWMNJE-XDBBIGAJSA-N > C53H96N2O21 > 1097.344 > 1096.650558119 > 23 > 172 > 122.1842722539297 > 0 > 14 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxydodecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 2.91 > 4.18588516161092 > -4.36 > 1 > 3 > -1 > 5.349564611584274 > 3.0638042350267387 > 2.50895711689865 > 380.3900000000001 > 273.51300000000003 > 39 > 0 > 4.76e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxydodecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0004842 > Ganglioside GM3 (d18:1/12:0) > (N-Acetylneuraminyl)-D-galactosyl-D-glucosylceramide; (N-Acetylneuraminyl)-delta-galactosyl-delta-glucosylceramide; alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide; alpha-N-Acetylneuraminyl-2,3-beta-delta-galactosyl-1,4-beta-delta-glucosylceramide; Ganglioside GM3; Ganglioside M3; GLac1; GM3; Hematoside; N-Acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D-glucosylceramide; N-Acetylneuraminyl-2,3-alpha-delta-galactosyl-1,4-beta-delta-glucosylceramide; Neu5Ac-alpha2->3Gal-beta1->4Glc-beta1->1'Cer; Sialosyllactosylceramide $$$$