Mrv0541 02251203142D 146150 0 0 1 0 999 V2000 -9.5717 8.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1694 8.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4046 7.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9474 7.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1414 6.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8056 6.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9904 6.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6964 5.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 5.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6659 4.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8436 4.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5176 3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 3.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2117 3.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4437 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 2.5716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9635 1.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 2.1519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0001 1.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 0.7047 0.0000 O 0 0 0 0 0 0 0 0 0 0 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C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0990 -5.1751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7000 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5417 -5.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6868 -6.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9630 -3.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 -3.1558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3028 -4.4967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7935 -5.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5752 -4.9231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9527 -5.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3326 -6.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 -4.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -4.8541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7495 -5.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 -5.9151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0863 -6.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6471 -5.3635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3109 -5.9245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8491 -6.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 -7.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0.0594 3.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6622 4.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7807 4.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3615 4.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 5.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 6.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7643 6.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 7.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 8.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7536 8.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 9.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7876 10.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2165 11.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 11.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 11.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2934 11.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 12.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5463 12.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9752 13.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 2.2968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 1.9329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 -0.2489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4965 -0.3422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5504 1.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3133 0.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4559 -0.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5001 -1.8369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8235 -1.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6448 -4.8141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 -5.0295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1201 -4.6089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0231 -5.5362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 -6.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 -5.0545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7267 -4.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3783 -2.5043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 -0.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 -0.3737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 -2.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1883 -0.0846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2032 -0.5492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2359 2.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 1.9036 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 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 6 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 1 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 1 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 1 0 0 0 39 41 1 0 0 0 0 41 42 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 41 46 1 0 0 0 0 46 47 1 0 0 0 0 37 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 1 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 50 53 1 6 0 0 0 54 53 1 1 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 1 0 0 0 56 58 1 0 0 0 0 58 59 1 6 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 58 63 1 0 0 0 0 63 64 1 0 0 0 0 54 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 1 1 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 67 70 1 6 0 0 0 71 70 1 6 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 6 0 0 0 73 75 1 0 0 0 0 75 76 1 1 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 2 0 0 0 0 75 80 1 0 0 0 0 80 81 1 0 0 0 0 71 81 1 0 0 0 0 80 82 1 0 0 0 0 82 83 1 1 0 0 0 82 84 1 0 0 0 0 84 85 1 6 0 0 0 84 86 1 0 0 0 0 86 87 1 0 0 0 0 71 88 1 1 0 0 0 88 89 1 0 0 0 0 88 90 2 0 0 0 0 54 91 1 6 0 0 0 91 92 1 0 0 0 0 91 93 2 0 0 0 0 37 94 1 6 0 0 0 94 95 1 0 0 0 0 94 96 2 0 0 0 0 35 97 1 0 0 0 0 28 97 1 0 0 0 0 97 98 1 6 0 0 0 26 99 1 0 0 0 0 99100 1 6 0 0 0 99101 1 0 0 0 0 21101 1 0 0 0 0 101102 1 1 0 0 0 18103 1 1 0 0 0 103104 1 0 0 0 0 104105 2 0 0 0 0 104106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 113112 1 4 0 0 0 113114 2 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 16123 1 1 0 0 0 18124 1 6 0 0 0 21125 1 1 0 0 0 23126 1 1 0 0 0 26127 1 6 0 0 0 28128 1 6 0 0 0 30129 1 6 0 0 0 33130 1 6 0 0 0 35131 1 6 0 0 0 39132 1 6 0 0 0 41133 1 1 0 0 0 48134 1 6 0 0 0 50135 1 1 0 0 0 56136 1 6 0 0 0 58137 1 1 0 0 0 65138 1 6 0 0 0 67139 1 1 0 0 0 73140 1 1 0 0 0 75141 1 6 0 0 0 82142 1 6 0 0 0 84143 1 1 0 0 0 97144 1 1 0 0 0 99145 1 1 0 0 0 101146 1 6 0 0 0 M END > FDB028726 > 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@]([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])(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCC=CCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O)C(O)=O)C(O)=O)C(O)=O > InChI=1S/C81H142N4O37/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(99)85-48(49(94)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-113-74-67(105)66(104)69(57(43-90)115-74)116-75-68(106)73(63(101)54(40-87)114-75)122-81(78(111)112)38-52(97)61(84-47(5)93)72(121-81)65(103)56(42-89)118-80(77(109)110)37-51(96)60(83-46(4)92)71(120-80)64(102)55(41-88)117-79(76(107)108)36-50(95)59(82-45(3)91)70(119-79)62(100)53(98)39-86/h20-21,48-57,59-75,86-90,94-98,100-106H,6-19,22-44H2,1-5H3,(H,82,91)(H,83,92)(H,84,93)(H,85,99)(H,107,108)(H,109,110)(H,111,112)/t48-,49+,50-,51-,52-,53+,54+,55+,56+,57+,59+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69+,70?,71?,72?,73-,74+,75-,79+,80+,81-/m0/s1 > MFGCVLNBGVJHKU-WFYCZZSCSA-N > C81H142N4O37 > 1763.9988 > 1762.935291578 > 37 > 191.32745142254151 > 0 > 24 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(octadec-9-enamido)octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3-acetamido-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-3-acetamido-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 1.03 > 0.8502118823333297 > -4.02 > 1 > 5 > -3 > 2.7750602763602767 > 2.255693737430832 > -3.947612050804726 > 664.5100000000002 > 420.77219999999994 > 59 > 0 > 1.67e-01 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(octadec-9-enamido)octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3-acetamido-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-3-acetamido-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > FDB028726 > Ganglioside GT3 (d18:0/18:1(9Z)) $$$$