Mrv1652310011601122D 130133 0 0 1 0 999 V2000 -10.0026 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 26.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2595 21.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7642 17.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 25.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 25.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 24.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 14.8500 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 -6.4302 15.2625 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 -5.7158 14.8500 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 -5.0013 15.2625 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 -4.2868 14.8500 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 14.8500 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 -1.4289 14.8500 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 5.7158 21.4500 0.0000 C 0 0 0 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 5.0013 21.0375 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 5.0013 20.2125 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 4.2868 19.8000 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 4.2868 18.9750 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 5.0013 18.5625 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 5.0013 17.7375 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 12.8305 20.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3874 15.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4029 19.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8911 18.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9740 21.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2339 17.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 16.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 17.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5450 20.7217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6696 16.1810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6884 19.4842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 16.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0787 18.0770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 14.8500 0.0000 C 0 0 2 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 14.2595 20.3092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1393 16.8130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9740 19.0717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 16.0875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7965 17.3017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 16.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 16.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 14.8500 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 14.2595 19.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3268 16.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 15.2625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 16.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 15.2625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0181 19.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8571 14.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8305 19.4842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5749 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9740 20.7217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4214 17.5882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 16.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4029 18.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1733 18.9955 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 15.6884 21.9592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5161 18.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5450 21.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4820 16.3243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6884 20.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9740 18.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9840 17.1585 0.0000 O 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 8.5737 17.3250 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 11.7359 20.4027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4878 18.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6696 14.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3268 13.8553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 16.0875 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 10.0026 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5484 18.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5450 19.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0446 15.8945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 18.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2595 21.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9517 16.9563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6884 18.6592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6090 17.4450 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 13.5450 19.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8571 16.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9740 19.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5403 18.0859 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 9.2881 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6082 18.7365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5299 16.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 16.9125 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 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 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 46 3 1 4 0 0 0 47 4 1 4 0 0 0 48 45 1 0 0 0 0 49 37 1 0 0 0 0 49 48 1 0 0 0 0 50 39 1 0 0 0 0 51 40 1 0 0 0 0 52 41 1 0 0 0 0 53 42 1 1 0 0 0 54 43 1 0 0 0 0 55 44 1 1 0 0 0 56 38 1 0 0 0 0 57 50 1 0 0 0 0 58 51 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 63 62 1 0 0 0 0 65 55 1 0 0 0 0 65 62 1 0 0 0 0 66 57 1 0 0 0 0 66 59 1 0 0 0 0 67 58 1 0 0 0 0 67 61 1 0 0 0 0 68 60 1 0 0 0 0 68 64 1 0 0 0 0 69 63 1 0 0 0 0 70 64 1 0 0 0 0 73 39 1 0 0 0 0 73 71 1 1 0 0 0 74 40 1 0 0 0 0 74 72 1 6 0 0 0 75 46 2 0 0 0 0 57 75 1 6 0 0 0 76 47 2 0 0 0 0 58 76 1 1 0 0 0 48 77 1 1 0 0 0 77 56 2 0 0 0 0 78 41 1 0 0 0 0 79 42 1 0 0 0 0 80 43 1 0 0 0 0 81 44 1 0 0 0 0 82 46 1 0 0 0 0 83 47 1 0 0 0 0 49 84 1 6 0 0 0 50 85 1 6 0 0 0 51 86 1 1 0 0 0 52 87 1 1 0 0 0 56 88 1 4 0 0 0 59 89 1 6 0 0 0 60 90 1 6 0 0 0 61 91 1 6 0 0 0 62 92 1 1 0 0 0 63 93 1 1 0 0 0 64 94 1 1 0 0 0 95 71 2 0 0 0 0 96 71 1 0 0 0 0 97 72 2 0 0 0 0 98 72 1 0 0 0 0 99 45 1 0 0 0 0 69 99 1 1 0 0 0 100 53 1 0 0 0 0 100 70 1 0 0 0 0 101 55 1 0 0 0 0 101 69 1 0 0 0 0 65102 1 1 0 0 0 70102 1 6 0 0 0 54103 1 1 0 0 0 73103 1 6 0 0 0 104 66 1 0 0 0 0 104 73 1 0 0 0 0 105 67 1 0 0 0 0 105 74 1 0 0 0 0 68106 1 6 0 0 0 74106 1 1 0 0 0 107 35 1 0 0 0 0 108 37 1 0 0 0 0 48109 1 1 0 0 0 49110 1 6 0 0 0 50111 1 1 0 0 0 51112 1 6 0 0 0 52113 1 1 0 0 0 53114 1 1 0 0 0 54115 1 1 0 0 0 55116 1 6 0 0 0 57117 1 6 0 0 0 58118 1 1 0 0 0 59119 1 6 0 0 0 60120 1 1 0 0 0 61121 1 1 0 0 0 62122 1 6 0 0 0 63123 1 6 0 0 0 64124 1 6 0 0 0 65125 1 1 0 0 0 126 66 1 0 0 0 0 127 67 1 0 0 0 0 68128 1 1 0 0 0 69129 1 6 0 0 0 70130 1 1 0 0 0 M END > BMDB0004916 > 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)CCCCCCCCCCCCCCCCCCCCC > InChI=1S/C74H133N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(88)77-48(49(84)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-99-69-63(93)62(92)65(55(44-81)101-69)102-70-64(94)68(60(90)53(42-79)100-70)106-74(72(97)98)40-51(86)58(76-47(4)83)67(105-74)61(91)54(43-80)103-73(71(95)96)39-50(85)57(75-46(3)82)66(104-73)59(89)52(87)41-78/h35,37,48-55,57-70,78-81,84-87,89-94H,5-34,36,38-45H2,1-4H3,(H,75,82)(H,76,83)(H,77,88)(H,95,96)(H,97,98)/b37-35+/t48-,49+,50-,51-,52+,53+,54+,55+,57+,58+,59+,60-,61+,62+,63-,64+,65+,66?,67?,68-,69+,70-,73+,74-/m0/s1 > AAYRYMHCWIZRLA-AZEOEPTCSA-N > C74H133N3O29 > 1528.87 > 1527.902475275 > 32 > 239 > 170.6371314869641 > 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-hydroxydocosylidene)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 > 3.38 > 6.794240544875948 > -4.79 > 1 > 4 > -2 > 3.208271107337066 > 2.6997116278126096 > 2.2025341242599095 > 529.4300000000002 > 380.31599999999963 > 56 > 0 > 2.49e-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-hydroxydocosylidene)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 > BMDB0004916 > Ganglioside GD3 (d18:1/22:0) > 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 $$$$