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0 0 0 0 0 0 0 0 12.1460 18.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 17.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1326 14.6365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0720 14.6365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2861 16.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 17.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6952 12.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1591 18.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1989 15.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5682 16.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7898 13.8613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8164 17.5942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4470 14.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9110 16.6757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5417 15.2685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8738 17.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3227 18.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 19.3875 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 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 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 18 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 1 0 0 0 0 38 36 1 4 0 0 0 39 37 1 0 0 0 0 40 38 2 0 0 0 0 41 39 1 0 0 0 0 49 3 1 4 0 0 0 50 4 1 4 0 0 0 51 48 1 0 0 0 0 52 40 1 0 0 0 0 52 51 1 0 0 0 0 53 42 1 0 0 0 0 54 43 1 0 0 0 0 55 44 1 0 0 0 0 56 45 1 6 0 0 0 57 46 1 0 0 0 0 58 47 1 1 0 0 0 59 41 1 0 0 0 0 60 53 1 0 0 0 0 61 54 1 0 0 0 0 62 55 1 0 0 0 0 63 56 1 0 0 0 0 64 57 1 0 0 0 0 66 65 1 0 0 0 0 68 58 1 0 0 0 0 68 65 1 0 0 0 0 69 60 1 0 0 0 0 69 62 1 0 0 0 0 70 61 1 0 0 0 0 70 64 1 0 0 0 0 71 63 1 0 0 0 0 71 67 1 0 0 0 0 72 66 1 0 0 0 0 73 67 1 0 0 0 0 76 42 1 0 0 0 0 76 74 1 1 0 0 0 77 43 1 0 0 0 0 77 75 1 1 0 0 0 78 49 2 0 0 0 0 60 78 1 6 0 0 0 79 50 2 0 0 0 0 61 79 1 6 0 0 0 51 80 1 1 0 0 0 80 59 2 0 0 0 0 81 44 1 0 0 0 0 82 45 1 0 0 0 0 83 46 1 0 0 0 0 84 47 1 0 0 0 0 85 49 1 0 0 0 0 86 50 1 0 0 0 0 52 87 1 6 0 0 0 53 88 1 6 0 0 0 54 89 1 6 0 0 0 55 90 1 1 0 0 0 59 91 1 4 0 0 0 62 92 1 6 0 0 0 63 93 1 1 0 0 0 64 94 1 6 0 0 0 65 95 1 1 0 0 0 96 66 1 0 0 0 0 67 97 1 1 0 0 0 98 74 2 0 0 0 0 99 74 1 0 0 0 0 100 75 2 0 0 0 0 101 75 1 0 0 0 0 102 48 1 0 0 0 0 72102 1 1 0 0 0 103 56 1 0 0 0 0 103 73 1 0 0 0 0 104 58 1 0 0 0 0 104 72 1 0 0 0 0 68105 1 1 0 0 0 73105 1 6 0 0 0 57106 1 1 0 0 0 76106 1 6 0 0 0 107 69 1 0 0 0 0 107 76 1 0 0 0 0 108 70 1 0 0 0 0 108 77 1 0 0 0 0 71109 1 6 0 0 0 77109 1 6 0 0 0 51110 1 1 0 0 0 52111 1 6 0 0 0 53112 1 1 0 0 0 54113 1 1 0 0 0 55114 1 1 0 0 0 56115 1 1 0 0 0 57116 1 1 0 0 0 58117 1 6 0 0 0 60118 1 6 0 0 0 61119 1 6 0 0 0 62120 1 6 0 0 0 63121 1 1 0 0 0 64122 1 1 0 0 0 65123 1 6 0 0 0 124 66 1 0 0 0 0 67125 1 6 0 0 0 68126 1 1 0 0 0 127 69 1 0 0 0 0 128 70 1 0 0 0 0 71129 1 1 0 0 0 72130 1 6 0 0 0 73131 1 1 0 0 0 M END > FDB023512 > foodb > [H][C@@](O)(CO)[C@@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@]([H])(CO)[C@@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@@]1([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(N=C(O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)C([H])(O)[C@@]2([H])O)[C@]1([H])O)C(O)=O)C(O)=O > InChI=1S/C77H139N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-59(91)80-51(52(87)40-38-36-34-32-30-28-18-16-14-12-10-8-6-2)48-102-72-66(96)65(95)68(58(47-84)104-72)105-73-67(97)71(63(93)56(45-82)103-73)109-77(75(100)101)43-54(89)61(79-50(4)86)70(108-77)64(94)57(46-83)106-76(74(98)99)42-53(88)60(78-49(3)85)69(107-76)62(92)55(90)44-81/h38,40,51-58,60-73,81-84,87-90,92-97H,5-37,39,41-48H2,1-4H3,(H,78,85)(H,79,86)(H,80,91)(H,98,99)(H,100,101)/t51-,52+,53-,54-,55+,56+,57+,58+,60+,61+,62+,63-,64+,65+,66?,67+,68+,69?,70?,71-,72+,73-,76+,77-/m0/s1 > JPESBGCWGOEENH-CYRQSPPESA-N > C77H139N3O29 > 1570.9303 > 1569.949425501 > 32 > 248 > 177.9066662628534 > 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,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxypentacosylidene)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 > 3.85 > 8.12794653987595 > -4.89 > 1 > 4 > -2 > 3.208271107337066 > 2.6997116278126096 > 2.2025341242599095 > 529.4300000000002 > 394.11899999999963 > 59 > 0 > 2.04e-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,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxypentacosylidene)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 > FDB023512 > Ganglioside GD3 (d18:1/25:0) $$$$