Mrv1652310011601122D 126129 0 0 1 0 999 V2000 -8.5737 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 23.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8305 19.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3353 14.6245 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 6.4302 23.5125 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 22.6875 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 5.7158 22.2750 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 21.4500 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 5.0013 21.0375 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 20.2125 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 19.8000 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 -2.1434 12.7875 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 -1.4289 12.3750 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 -0.7145 12.7875 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 -0.0000 12.3750 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 0.7145 12.7875 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 1.4289 12.3750 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 2.1434 12.7875 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 2.8579 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4016 17.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9585 12.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9740 16.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4622 15.7452 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 5.0013 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5450 19.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8050 15.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 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 12.1161 18.2467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2406 13.7060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2595 17.0092 0.0000 C 0 0 2 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 11.6497 15.6020 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 3.5724 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8305 17.8342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7103 14.3380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5450 16.5967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 13.6125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3676 14.8267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 13.6125 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 10.0026 12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8305 17.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8979 14.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 12.7875 0.0000 C 0 0 1 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 9.2881 12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5891 17.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4282 12.0123 0.0000 C 0 0 0 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 12.1460 12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5450 18.2467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9925 15.1132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 13.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9740 15.7717 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 12.7444 16.5205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2595 19.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0871 16.0317 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 12.1161 19.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0531 13.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2595 17.8342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5450 15.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5551 14.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3070 17.9277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0588 16.5205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8979 11.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2406 11.8690 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 9.2881 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 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 11.1194 16.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1161 16.5967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6157 13.4195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 12.3750 0.0000 O 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 2.8579 14.8500 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 3.5724 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8305 18.6592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5228 14.4813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2595 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 12.1800 14.9700 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 12.1161 17.4217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4282 13.5627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5450 17.4217 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 11.1114 15.6109 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 7.8592 14.4375 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 7.1447 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1792 16.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1010 14.4083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 13.2000 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 9.2881 11.9625 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 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 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 2 0 0 0 0 34 32 1 0 0 0 0 42 3 1 4 0 0 0 43 4 1 4 0 0 0 44 41 1 0 0 0 0 45 33 1 0 0 0 0 45 44 1 0 0 0 0 46 35 1 0 0 0 0 47 36 1 0 0 0 0 48 37 1 0 0 0 0 49 38 1 1 0 0 0 50 39 1 0 0 0 0 51 40 1 1 0 0 0 52 34 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 56 49 1 0 0 0 0 57 50 1 0 0 0 0 59 58 1 0 0 0 0 61 51 1 0 0 0 0 61 58 1 0 0 0 0 62 53 1 0 0 0 0 62 55 1 0 0 0 0 63 54 1 0 0 0 0 63 57 1 0 0 0 0 64 56 1 0 0 0 0 64 60 1 0 0 0 0 65 59 1 0 0 0 0 66 60 1 0 0 0 0 69 35 1 0 0 0 0 69 67 1 1 0 0 0 70 36 1 0 0 0 0 70 68 1 6 0 0 0 71 42 2 0 0 0 0 53 71 1 6 0 0 0 72 43 2 0 0 0 0 54 72 1 1 0 0 0 44 73 1 1 0 0 0 73 52 2 0 0 0 0 74 37 1 0 0 0 0 75 38 1 0 0 0 0 76 39 1 0 0 0 0 77 40 1 0 0 0 0 78 42 1 0 0 0 0 79 43 1 0 0 0 0 45 80 1 6 0 0 0 46 81 1 6 0 0 0 47 82 1 1 0 0 0 48 83 1 1 0 0 0 52 84 1 4 0 0 0 55 85 1 6 0 0 0 56 86 1 6 0 0 0 57 87 1 6 0 0 0 58 88 1 1 0 0 0 59 89 1 1 0 0 0 60 90 1 1 0 0 0 91 67 2 0 0 0 0 92 67 1 0 0 0 0 93 68 2 0 0 0 0 94 68 1 0 0 0 0 95 41 1 0 0 0 0 65 95 1 1 0 0 0 96 49 1 0 0 0 0 96 66 1 0 0 0 0 97 51 1 0 0 0 0 97 65 1 0 0 0 0 61 98 1 1 0 0 0 66 98 1 6 0 0 0 50 99 1 1 0 0 0 69 99 1 6 0 0 0 100 62 1 0 0 0 0 100 69 1 0 0 0 0 101 63 1 0 0 0 0 101 70 1 0 0 0 0 64102 1 6 0 0 0 70102 1 1 0 0 0 103 31 1 0 0 0 0 104 33 1 0 0 0 0 44105 1 1 0 0 0 45106 1 6 0 0 0 46107 1 1 0 0 0 47108 1 6 0 0 0 48109 1 1 0 0 0 49110 1 1 0 0 0 50111 1 1 0 0 0 51112 1 6 0 0 0 53113 1 6 0 0 0 54114 1 1 0 0 0 55115 1 6 0 0 0 56116 1 1 0 0 0 57117 1 1 0 0 0 58118 1 6 0 0 0 59119 1 6 0 0 0 60120 1 6 0 0 0 61121 1 1 0 0 0 122 62 1 0 0 0 0 123 63 1 0 0 0 0 64124 1 1 0 0 0 65125 1 6 0 0 0 66126 1 1 0 0 0 M END > BMDB0004914 > 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)CCCCCCCCCCCCCCCCC > InChI=1S/C70H125N3O29/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(84)73-44(45(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-95-65-59(89)58(88)61(51(40-77)97-65)98-66-60(90)64(56(86)49(38-75)96-66)102-70(68(93)94)36-47(82)54(72-43(4)79)63(101-70)57(87)50(39-76)99-69(67(91)92)35-46(81)53(71-42(3)78)62(100-69)55(85)48(83)37-74/h31,33,44-51,53-66,74-77,80-83,85-90H,5-30,32,34-41H2,1-4H3,(H,71,78)(H,72,79)(H,73,84)(H,91,92)(H,93,94)/b33-31+/t44-,45+,46-,47-,48+,49+,50+,51+,53+,54+,55+,56-,57+,58+,59-,60+,61+,62?,63?,64-,65+,66-,69+,70-/m0/s1 > CSXAHYACQIWDLT-UMRKITCQSA-N > C70H125N3O29 > 1472.762 > 1471.839875017 > 32 > 227 > 162.31977701791288 > 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-hydroxyoctadecylidene)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 > 2.63 > 5.015965884875948 > -4.61 > 1 > 4 > -2 > 3.208271107337066 > 2.6997116278126096 > 2.2025341242599095 > 529.4300000000002 > 361.91199999999964 > 52 > 0 > 3.60e-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-hydroxyoctadecylidene)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 > BMDB0004914 > Ganglioside GD3 (d18:1/18:0) > 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 $$$$