Mrv1652310011601122D 124127 0 0 1 0 999 V2000 6.4302 22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1161 18.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6208 13.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 20.2125 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 4.2868 19.8000 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 4.2868 18.9750 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 3.5724 18.5625 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 3.5724 17.7375 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 2.8579 17.3250 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 2.8579 16.5000 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 2.1434 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 11.5500 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 11.1375 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 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 14.0250 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 10.6871 16.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2440 11.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2595 15.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7477 14.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 10.3125 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 12.8305 17.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0905 14.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 12.7875 0.0000 C 0 0 1 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 11.4016 17.0092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5262 12.4685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5450 15.7717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9353 14.3645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 11.1375 0.0000 C 0 0 2 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 12.1161 16.5967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9959 13.1005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8305 15.3592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6531 13.5892 0.0000 C 0 0 2 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 6.4302 12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 11.1375 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 12.1161 15.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1834 12.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8747 15.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7137 10.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6871 15.7717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8305 17.0092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2780 13.8757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 12.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2595 14.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0299 15.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5450 18.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3727 14.7942 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 11.4016 17.8342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3386 12.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5450 16.5967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8305 14.5342 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 9.8406 13.4460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 12.7875 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 9.2881 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5925 16.6902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3444 15.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1834 10.1428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5262 10.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 11.5500 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 10.4050 14.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4016 15.3592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9012 12.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 15.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 13.6125 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 2.8579 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1161 17.4217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8083 13.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5450 14.9467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4656 13.7325 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 11.4016 16.1842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7137 12.3252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8305 16.1842 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 10.3969 14.3734 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 7.1447 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 10.7250 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 12.4647 15.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3865 13.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 11.9625 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 8.5737 10.7250 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 18 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 2 0 0 0 0 32 30 1 0 0 0 0 40 3 1 4 0 0 0 41 4 1 4 0 0 0 42 39 1 0 0 0 0 43 31 1 0 0 0 0 43 42 1 0 0 0 0 44 33 1 0 0 0 0 45 34 1 0 0 0 0 46 35 1 0 0 0 0 47 36 1 1 0 0 0 48 37 1 0 0 0 0 49 38 1 1 0 0 0 50 32 1 0 0 0 0 51 44 1 0 0 0 0 52 45 1 0 0 0 0 53 46 1 0 0 0 0 54 47 1 0 0 0 0 55 48 1 0 0 0 0 57 56 1 0 0 0 0 59 49 1 0 0 0 0 59 56 1 0 0 0 0 60 51 1 0 0 0 0 60 53 1 0 0 0 0 61 52 1 0 0 0 0 61 55 1 0 0 0 0 62 54 1 0 0 0 0 62 58 1 0 0 0 0 63 57 1 0 0 0 0 64 58 1 0 0 0 0 67 33 1 0 0 0 0 67 65 1 1 0 0 0 68 34 1 0 0 0 0 68 66 1 6 0 0 0 69 40 2 0 0 0 0 51 69 1 6 0 0 0 70 41 2 0 0 0 0 52 70 1 1 0 0 0 42 71 1 1 0 0 0 71 50 2 0 0 0 0 72 35 1 0 0 0 0 73 36 1 0 0 0 0 74 37 1 0 0 0 0 75 38 1 0 0 0 0 76 40 1 0 0 0 0 77 41 1 0 0 0 0 43 78 1 6 0 0 0 44 79 1 6 0 0 0 45 80 1 1 0 0 0 46 81 1 1 0 0 0 50 82 1 4 0 0 0 53 83 1 6 0 0 0 54 84 1 6 0 0 0 55 85 1 6 0 0 0 56 86 1 1 0 0 0 57 87 1 1 0 0 0 58 88 1 1 0 0 0 89 65 2 0 0 0 0 90 65 1 0 0 0 0 91 66 2 0 0 0 0 92 66 1 0 0 0 0 93 39 1 0 0 0 0 63 93 1 1 0 0 0 94 47 1 0 0 0 0 94 64 1 0 0 0 0 95 49 1 0 0 0 0 95 63 1 0 0 0 0 59 96 1 1 0 0 0 64 96 1 6 0 0 0 48 97 1 1 0 0 0 67 97 1 6 0 0 0 98 60 1 0 0 0 0 98 67 1 0 0 0 0 99 61 1 0 0 0 0 99 68 1 0 0 0 0 62100 1 6 0 0 0 68100 1 1 0 0 0 101 29 1 0 0 0 0 102 31 1 0 0 0 0 42103 1 1 0 0 0 43104 1 6 0 0 0 44105 1 1 0 0 0 45106 1 6 0 0 0 46107 1 1 0 0 0 47108 1 1 0 0 0 48109 1 1 0 0 0 49110 1 6 0 0 0 51111 1 6 0 0 0 52112 1 1 0 0 0 53113 1 6 0 0 0 54114 1 1 0 0 0 55115 1 1 0 0 0 56116 1 6 0 0 0 57117 1 6 0 0 0 58118 1 6 0 0 0 59119 1 1 0 0 0 120 60 1 0 0 0 0 121 61 1 0 0 0 0 62122 1 1 0 0 0 63123 1 6 0 0 0 64124 1 1 0 0 0 M END > BMDB0004913 > 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])(CO)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(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@]1([H])O)N=C(O)CCCCCCCCCCCCCCC > InChI=1S/C68H121N3O29/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(78)42(71-50(82)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-93-63-57(87)56(86)59(49(38-75)95-63)96-64-58(88)62(54(84)47(36-73)94-64)100-68(66(91)92)34-45(80)52(70-41(4)77)61(99-68)55(85)48(37-74)97-67(65(89)90)33-44(79)51(69-40(3)76)60(98-67)53(83)46(81)35-72/h29,31,42-49,51-64,72-75,78-81,83-88H,5-28,30,32-39H2,1-4H3,(H,69,76)(H,70,77)(H,71,82)(H,89,90)(H,91,92)/b31-29+/t42-,43+,44-,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57-,58+,59+,60?,61?,62-,63+,64-,67+,68-/m0/s1 > WGTSGZPPZIZIMI-SWXXEKTCSA-N > C68H121N3O29 > 1444.708 > 1443.808574888 > 32 > 221 > 157.77214300888673 > 0 > 19 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxyhexadecylidene)amino]octadec-4-en-1-yl]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-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 2.24 > 4.126828554875949 > -4.50 > 1 > 4 > -2 > 3.208271107337066 > 2.6997116278126096 > 2.2025341242599095 > 529.4300000000002 > 352.70999999999964 > 50 > 0 > 4.61e-02 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxyhexadecylidene)amino]octadec-4-en-1-yl]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-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0004913 > Ganglioside GD3 (d18:1/16:0) > alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-glucosyl-1,1'-ceramide; alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-delta-galactosyl-1,4-beta-glucosyl-1,1'-ceramide; Ganglioside GD3; Ganglioside Glac2; GD3; Glac2; II3(NeuAc)2-LacCer; LMG 4; N,N'-diacetyl-Ganglioside GD3; N,N'-Diacetylganglioside GD3; N-Acetylneuraminyl N-acetylneuraminylgalactosylglucosylceramide; NeuAc-alpha2->8NeuAc-alpha2->3Gal-beta1->4Glc-beta1->1'Cer; NeuAc-alpha2->8NeuAc2->3LacCer; NeuAc-GD3 $$$$