Mrv0541 02251200402D 146150 0 0 1 0 999 V2000 -9.4505 8.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1537 8.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4365 7.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0827 6.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3093 6.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0808 5.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2898 5.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1029 4.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3042 4.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2003 3.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3865 3.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1796 2.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3779 3.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9239 2.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 2.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5873 1.4727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8986 0.7212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 0.9465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0249 0.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 -0.4135 0.0000 O 0 0 0 0 0 0 0 0 0 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0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9429 -5.5895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6142 -6.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4445 -5.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7196 -6.9498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6497 -4.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5663 -3.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0656 -5.1676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6517 -5.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4076 -5.6884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8874 -6.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3556 -7.1124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 -5.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 -5.8466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6981 -6.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9569 -7.0262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0224 -7.8687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 -6.5636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6955 -7.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2532 -7.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 -8.7343 0.0000 C 0 0 0 0 0 0 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0 0 -0.3936 1.5870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6447 2.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 2.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1198 2.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2082 3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 4.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 4.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 5.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 6.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 6.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6901 7.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 8.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 8.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6783 9.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 10.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 10.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2747 11.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 11.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8337 12.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 12.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5313 1.4207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 0.7014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 -1.5731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 -1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7686 0.5722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1039 0.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8784 -0.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9852 -2.0932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 -2.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5836 -5.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4321 -5.8921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9057 -5.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8638 -6.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 -7.6865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 -6.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 -6.1947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 -3.8129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8797 -1.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 -2.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6642 -3.5572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 -1.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7493 -0.5276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 1.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 1.0140 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 112113 1 0 0 0 0 113114 1 0 0 0 0 115114 1 4 0 0 0 115116 2 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 > FDB028725 > 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)CCCCCCCCCC=CCCCCCC)[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/h16,18,48-57,59-75,86-90,94-98,100-106H,6-15,17,19-44H2,1-5H3,(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 > ISWYYMKVFVQNRT-WFYCZZSCSA-N > C81H142N4O37 > 1763.9988 > 1762.935291578 > 37 > 191.41772791839915 > 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-11-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 > 1.02 > 0.8502118823333297 > -4.02 > 1 > 5 > -3 > 2.7750602763602767 > 2.255693737430832 > -3.947612050804726 > 664.5100000000002 > 420.77219999999994 > 59 > 0 > 1.68e-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-11-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 > FDB028725 > Ganglioside GT3 (d18:0/18:1(11Z)) $$$$