Mrv1652305221921112D 130133 0 0 1 0 999 V2000 -11.4315 7.4250 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 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 -10.7171 7.8375 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 -10.7171 8.6625 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 -10.0026 9.0750 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 -10.0026 9.9000 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 -9.2881 10.3125 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 -9.2881 11.1375 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 -8.5737 11.5500 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 -7.8592 11.1375 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 -6.4302 11.1375 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 11.1375 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 -3.5724 11.1375 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 0 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 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 19 2 0 0 0 0 20 21 1 4 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 18 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 1 4 0 0 0 38 36 1 0 0 0 0 39 37 2 0 0 0 0 40 38 1 0 0 0 0 48 3 1 4 0 0 0 49 4 1 4 0 0 0 50 47 1 0 0 0 0 51 39 1 0 0 0 0 51 50 1 0 0 0 0 52 41 1 0 0 0 0 53 42 1 0 0 0 0 54 43 1 0 0 0 0 55 44 1 1 0 0 0 56 45 1 0 0 0 0 57 46 1 1 0 0 0 58 40 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 62 55 1 0 0 0 0 63 56 1 0 0 0 0 65 64 1 0 0 0 0 67 57 1 0 0 0 0 67 64 1 0 0 0 0 68 59 1 0 0 0 0 68 61 1 0 0 0 0 69 60 1 0 0 0 0 69 63 1 0 0 0 0 70 62 1 0 0 0 0 70 66 1 0 0 0 0 71 65 1 0 0 0 0 72 66 1 0 0 0 0 75 41 1 0 0 0 0 75 73 1 1 0 0 0 76 42 1 0 0 0 0 76 74 1 6 0 0 0 77 48 2 0 0 0 0 59 77 1 6 0 0 0 78 49 2 0 0 0 0 60 78 1 1 0 0 0 50 79 1 1 0 0 0 79 58 2 0 0 0 0 80 43 1 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 48 1 0 0 0 0 85 49 1 0 0 0 0 51 86 1 6 0 0 0 52 87 1 6 0 0 0 53 88 1 1 0 0 0 54 89 1 1 0 0 0 58 90 1 4 0 0 0 61 91 1 6 0 0 0 62 92 1 6 0 0 0 63 93 1 6 0 0 0 64 94 1 1 0 0 0 95 65 1 0 0 0 0 66 96 1 1 0 0 0 97 73 2 0 0 0 0 98 73 1 0 0 0 0 99 74 2 0 0 0 0 100 74 1 0 0 0 0 101 47 1 0 0 0 0 71101 1 1 0 0 0 102 55 1 0 0 0 0 102 72 1 0 0 0 0 103 57 1 0 0 0 0 103 71 1 0 0 0 0 67104 1 1 0 0 0 72104 1 6 0 0 0 56105 1 1 0 0 0 75105 1 6 0 0 0 106 68 1 0 0 0 0 106 75 1 0 0 0 0 107 69 1 0 0 0 0 107 76 1 0 0 0 0 70108 1 6 0 0 0 76108 1 1 0 0 0 50109 1 1 0 0 0 51110 1 6 0 0 0 52111 1 1 0 0 0 53112 1 6 0 0 0 54113 1 1 0 0 0 55114 1 1 0 0 0 56115 1 1 0 0 0 57116 1 6 0 0 0 59117 1 6 0 0 0 60118 1 1 0 0 0 61119 1 6 0 0 0 62120 1 1 0 0 0 63121 1 1 0 0 0 64122 1 6 0 0 0 123 65 1 0 0 0 0 66124 1 6 0 0 0 67125 1 1 0 0 0 126 68 1 0 0 0 0 127 69 1 0 0 0 0 70128 1 1 0 0 0 71129 1 6 0 0 0 72130 1 1 0 0 0 M END > FDB023508 > 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)CCCCCCCCCCCCCC=CCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)C([H])(O)[C@@]2([H])O)[C@]1([H])O)C(O)=O)C(O)=O > InChI=1S/C76H135N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(90)79-50(51(86)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-101-71-65(95)64(94)67(57(46-83)103-71)104-72-66(96)70(62(92)55(44-81)102-72)108-76(74(99)100)42-53(88)60(78-49(4)85)69(107-76)63(93)56(45-82)105-75(73(97)98)41-52(87)59(77-48(3)84)68(106-75)61(91)54(89)43-80/h19-20,37,39,50-57,59-72,80-83,86-89,91-96H,5-18,21-36,38,40-47H2,1-4H3,(H,77,84)(H,78,85)(H,79,90)(H,97,98)(H,99,100)/t50-,51+,52-,53-,54+,55+,56+,57+,59+,60+,61+,62-,63+,64+,65?,66+,67+,68?,69?,70-,71+,72-,75+,76-/m0/s1 > KTMUAIZWYIXNJC-PZFYMBSASA-N > C76H135N3O29 > 1554.8878 > 1553.918125373 > 32 > 243 > 174.5693416378364 > 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-hydroxytetracos-15-en-1-ylidene)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 > 3.67 > 7.321456218209287 > -4.93 > 1 > 4 > -2 > 3.208271107337066 > 2.6997116278126096 > 2.2025341242599095 > 529.4300000000002 > 390.63459999999964 > 57 > 0 > 1.82e-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-hydroxytetracos-15-en-1-ylidene)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 > FDB023508 > Ganglioside GD3 (d18:1/24:1(15Z)) $$$$