Mrv1652307191923432D 149153 0 0 1 0 999 V2000 -21.4058 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.6913 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9769 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2624 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5479 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8335 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1190 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4045 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6900 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9756 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2611 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5466 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8322 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1177 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4032 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6887 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9743 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2598 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5453 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8309 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1164 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4019 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6874 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2585 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 10.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 9.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 10.7253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1151 10.3128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4006 10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 10.3128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0283 10.7253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7428 10.3128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 10.7253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7186 9.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 9.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 11.5503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1680 11.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 11.5503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8862 10.7253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 10.3128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4732 9.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 8.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3151 10.7253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8560 10.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 9.3408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4249 8.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 7.9867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8571 7.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9722 6.5553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4804 7.7233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2140 6.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8613 8.2686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2984 7.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0241 9.0774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0245 9.1952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2268 8.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0688 8.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 9.4628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3151 11.5503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0051 12.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 5.2478 16.0147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8855 16.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3337 17.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 17.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4535 18.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9623 15.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9623 14.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6318 16.1969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4572 16.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0007 16.9998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3835 17.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6013 17.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8247 18.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 13.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4714 13.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 13.9318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 10.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2387 9.9140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0290 11.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 11.9628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2385 12.7217 0.0000 O 0 0 0 0 0 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0 0 0 0 0 0 0 0 -2.2792 11.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 9.9267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 11.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3972 12.4043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 11.4858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 9.8749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 10.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5426 9.7678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3285 7.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6963 6.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 8.3065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 9.9056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 12.3289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9008 10.8739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3357 12.1382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6358 12.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5050 14.7385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5995 16.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5009 16.8026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5052 15.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9140 17.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8014 12.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0261 12.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 10.8812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6589 10.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 6 0 0 0 39 38 1 1 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 1 0 0 0 42 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 1 0 0 0 46 45 1 6 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 6 0 0 0 49 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 6 0 0 0 51 53 1 0 0 0 0 53 54 1 6 0 0 0 53 55 1 0 0 0 0 46 55 1 0 0 0 0 55 56 1 1 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 44 60 1 0 0 0 0 60 61 1 1 0 0 0 62 61 1 1 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 1 0 0 0 64 66 1 0 0 0 0 66 67 1 6 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 2 0 0 0 0 66 71 1 0 0 0 0 71 72 1 0 0 0 0 62 72 1 0 0 0 0 71 73 1 0 0 0 0 73 74 1 1 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 75 78 1 6 0 0 0 79 78 1 6 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 6 0 0 0 81 83 1 0 0 0 0 83 84 1 1 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 2 0 0 0 0 83 88 1 0 0 0 0 88 89 1 0 0 0 0 79 89 1 0 0 0 0 88 90 1 0 0 0 0 90 91 1 1 0 0 0 90 92 1 0 0 0 0 92 93 1 1 0 0 0 92 94 1 0 0 0 0 94 95 1 0 0 0 0 79 96 1 1 0 0 0 96 97 1 0 0 0 0 96 98 2 0 0 0 0 62 99 1 6 0 0 0 99100 1 0 0 0 0 99101 2 0 0 0 0 60102 1 0 0 0 0 39102 1 0 0 0 0 102103 1 6 0 0 0 37104 1 0 0 0 0 104105 1 1 0 0 0 104106 1 0 0 0 0 32106 1 0 0 0 0 106107 1 6 0 0 0 29108 1 0 0 0 0 108109 1 1 0 0 0 108110 1 0 0 0 0 110111 2 0 0 0 0 111112 1 4 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 29125 1 6 0 0 0 32126 1 6 0 0 0 34127 1 6 0 0 0 37128 1 1 0 0 0 39129 1 6 0 0 0 41130 1 6 0 0 0 44131 1 6 0 0 0 46132 1 1 0 0 0 48133 1 1 0 0 0 51134 1 1 0 0 0 53135 1 1 0 0 0 55136 1 6 0 0 0 60137 1 6 0 0 0 64138 1 6 0 0 0 66139 1 1 0 0 0 73140 1 6 0 0 0 75141 1 1 0 0 0 81142 1 1 0 0 0 83143 1 6 0 0 0 90144 1 6 0 0 0 92145 1 1 0 0 0 102146 1 1 0 0 0 104147 1 6 0 0 0 106148 1 1 0 0 0 108149 1 1 0 0 0 M END > FDB023521 > foodb > [H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])NC(C)=O)C(O)=O)C(O)=O > InChI=1S/C86H154N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(103)90-55(56(99)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-115-81-73(109)72(108)75(62(49-94)117-81)119-82-74(110)79(76(63(50-95)118-82)120-80-67(89-54(5)98)71(107)69(105)60(47-92)116-80)124-86(84(113)114)45-58(101)66(88-53(4)97)78(123-86)70(106)61(48-93)121-85(83(111)112)44-57(100)65(87-52(3)96)77(122-85)68(104)59(102)46-91/h40,42,55-63,65-82,91-95,99-102,104-110H,6-39,41,43-51H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,103)(H,111,112)(H,113,114)/t55-,56+,57-,58-,59+,60+,61+,62+,63+,65+,66+,67+,68+,69-,70+,71+,72+,73+,74+,75+,76-,77?,78?,79+,80-,81+,82-,85+,86-/m0/s1 > RAJYONVJQNVGEK-SCBVKSGCSA-N > C86H154N4O34 > 1788.1494 > 1787.044448096 > 34 > 278 > 200.70826105610286 > 0 > 22 > 0 > 0 > (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid > 2.81 > 4.906031769666666 > -4.44 > 1 > 5 > -2 > 3.118054003223601 > 2.4492356253686416 > -3.685478687168658 > 606.9800000000002 > 440.6694999999998 > 64 > 0 > 6.56e-02 g/l > (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid > 0 > FDB023521 > Ganglioside GD2 (d18:1/26:0) $$$$