Mrv0541 02241202172D 124128 0 0 1 0 999 V2000 2.8291 -12.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 -12.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4001 -12.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 -11.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -11.3136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5435 -11.7261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2580 -11.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 -10.4886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5435 -10.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -10.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 -10.0761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1146 -9.2511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3759 -8.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 -9.2511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8533 -8.8247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4001 -10.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 -9.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1774 -9.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 -9.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 -10.2612 0.0000 O 0 0 0 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0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4981 -4.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -5.1580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2798 -5.8011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5783 -6.5701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3937 -6.6962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9104 -6.0531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6119 -5.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7257 -6.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6921 -7.4652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4645 -5.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0545 -3.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7761 -4.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0645 -5.6796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5395 -6.3158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8278 -7.0888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6414 -7.2254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1666 -6.5892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8782 -5.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9802 -6.7259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9299 -7.9984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 16.2668 -6.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9861 -7.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6958 -6.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4149 -7.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1246 -6.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8438 -7.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5535 -6.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2727 -7.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9823 -6.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7016 -7.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4112 -6.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1304 -6.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1378 -7.9388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3996 -5.8845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8401 -6.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5469 -5.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8322 -5.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1179 -5.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4033 -5.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6890 -5.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9743 -5.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2601 -5.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5455 -5.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8312 -5.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1164 -5.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4021 -5.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6876 -5.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9733 -5.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2587 -5.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5444 -5.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8297 -5.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1154 -5.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4008 -5.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6865 -5.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9719 -5.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2575 -5.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5429 -5.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8286 -5.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1140 -5.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1137 -4.6468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2612 -5.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9758 -5.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 1 0 0 0 8 20 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 6 0 0 0 12 13 1 0 0 0 0 12 15 1 1 0 0 0 13 14 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 37 1 1 0 0 0 29 40 1 6 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 6 0 0 0 33 34 1 0 0 0 0 33 20 1 1 0 0 0 34 35 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 43 42 1 1 0 0 0 42 52 1 0 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 44 51 1 1 0 0 0 45 46 1 0 0 0 0 45 40 1 1 0 0 0 46 47 1 0 0 0 0 46 50 1 6 0 0 0 47 48 1 0 0 0 0 47 49 1 1 0 0 0 54 53 1 1 0 0 0 53 63 1 0 0 0 0 54 55 1 0 0 0 0 54 59 1 0 0 0 0 55 56 1 0 0 0 0 55 49 1 6 0 0 0 56 57 1 0 0 0 0 56 62 1 1 0 0 0 57 58 1 0 0 0 0 57 61 1 6 0 0 0 58 59 1 0 0 0 0 58 60 1 1 0 0 0 65 64 1 1 0 0 0 64 74 1 0 0 0 0 65 66 1 0 0 0 0 65 70 1 0 0 0 0 66 67 1 0 0 0 0 66 73 1 1 0 0 0 67 68 1 0 0 0 0 67 72 1 1 0 0 0 68 69 1 0 0 0 0 68 71 1 6 0 0 0 69 70 1 0 0 0 0 69 51 1 1 0 0 0 75 71 1 0 0 0 0 76 75 1 0 0 0 0 77 75 2 0 0 0 0 78 60 1 0 0 0 0 79 78 1 0 0 0 0 80 79 1 0 0 0 0 81 80 1 0 0 0 0 82 81 1 0 0 0 0 83 82 1 0 0 0 0 84 83 1 0 0 0 0 85 84 1 0 0 0 0 86 85 1 0 0 0 0 87 86 1 0 0 0 0 88 87 1 0 0 0 0 89 88 1 0 0 0 0 90 89 1 0 0 0 0 91 90 1 0 0 0 0 92 91 1 0 0 0 0 93 92 1 0 0 0 0 94 93 1 0 0 0 0 80 95 1 1 0 0 0 79 96 1 6 0 0 0 97 94 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 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 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 0 121 96 1 0 0 0 0 121122 2 0 0 0 0 123 98 1 0 0 0 0 124123 1 0 0 0 0 M END > FDB028519 > foodb > CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC > InChI=1S/C87H157N3O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(103)90-57(58(99)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-115-82-74(109)73(108)76(64(50-94)117-82)119-83-75(110)80(77(65(51-95)118-83)120-81-56(44-53(3)96)69(104)71(106)62(48-92)116-81)124-87(85(113)114)46-60(101)68(89-55(5)98)79(123-87)72(107)63(49-93)121-86(84(111)112)45-59(100)67(88-54(4)97)78(122-86)70(105)61(102)47-91/h56-65,67-83,91-95,99-102,104-110H,6-52H2,1-5H3,(H,88,97)(H,89,98)(H,90,103)(H,111,112)(H,113,114)/t56-,57+,58-,59+,60+,61-,62-,63-,64-,65-,67-,68-,69-,70-,71+,72-,73-,74-,75-,76-,77+,78?,79?,80-,81+,82-,83+,86-,87+/m1/s1 > KQSXEBVKLJNYAJ-BNLXEGNASA-N > C87H157N3O34 > 1789.1772 > 1788.064849187 > 34 > 201.52522493790508 > 0 > 21 > 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]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexacosanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 2.90 > 6.1288235140000005 > -4.52 > 1 > 5 > -2 > 3.1250382092230886 > 2.4576634472366403 > -3.6400320114521794 > 594.9500000000003 > 441.5356 > 66 > 0 > 5.36e-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]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexacosanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > FDB028519 > Ganglioside GD2 (d18:0/26:0) $$$$