Mrv0541 02251207262D 126129 0 0 1 0 999 V2000 2.5450 9.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 10.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 11.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 11.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2485 12.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3431 13.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1002 13.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1948 14.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9519 14.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 15.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8036 15.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8982 16.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6553 16.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7499 17.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5070 18.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6016 18.8297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9392 19.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3587 19.1575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4533 19.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7909 20.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8855 21.2883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6426 21.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7372 22.4357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4943 22.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1567 22.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0748 22.9274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1694 23.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5070 24.2387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6016 25.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9392 25.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0338 26.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3714 26.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1821 25.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2849 26.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 24.4026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3328 24.0664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6680 24.5665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2137 25.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3901 25.2061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1294 26.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 24.4683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1994 24.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 25.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 25.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 25.1747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4752 23.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2987 23.8288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8060 23.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9597 23.0991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 22.4122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4458 22.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 21.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 22.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8381 21.7137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5006 21.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4059 20.4024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2275 20.2610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6488 20.0746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9994 19.2690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2972 18.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1752 17.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1749 18.4091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 20.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0810 21.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 20.1217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3613 20.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 19.3697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8207 18.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2758 18.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0644 17.8448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6957 21.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8281 22.7714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5574 21.9798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8034 25.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8309 26.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 25.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7499 23.9109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2930 23.3226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3177 22.5996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6553 23.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2231 21.7801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4660 21.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0211 18.6658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9265 17.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1694 17.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5889 17.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4943 16.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1567 16.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0621 15.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7245 14.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6299 13.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2923 13.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1977 12.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8602 12.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7655 11.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4280 10.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3333 9.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9958 9.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9011 8.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5636 8.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3206 8.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9831 8.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7401 8.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4026 7.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1597 8.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8221 7.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6926 18.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1886 19.4474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8546 21.1762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4420 22.1509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5458 23.9759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2796 24.8706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 26.4139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8661 24.8183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4606 23.6218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 25.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5714 23.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9464 23.6962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 21.5951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3659 20.6502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9533 19.6395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4315 20.5318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3979 18.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 23.7594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9410 22.1923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4411 20.9181 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 1 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 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 6 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 6 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 6 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 6 0 0 0 56 58 1 0 0 0 0 58 59 1 1 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 6 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 54 71 1 1 0 0 0 71 72 1 0 0 0 0 71 73 2 0 0 0 0 37 74 1 6 0 0 0 74 75 1 0 0 0 0 74 76 2 0 0 0 0 35 77 1 0 0 0 0 28 77 1 0 0 0 0 77 78 1 6 0 0 0 26 79 1 0 0 0 0 79 80 1 1 0 0 0 79 81 1 0 0 0 0 21 81 1 0 0 0 0 81 82 1 6 0 0 0 18 83 1 6 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 84 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 97 96 1 4 0 0 0 97 98 2 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 16107 1 6 0 0 0 18108 1 1 0 0 0 21109 1 6 0 0 0 23110 1 6 0 0 0 26111 1 1 0 0 0 28112 1 6 0 0 0 30113 1 6 0 0 0 33114 1 6 0 0 0 35115 1 6 0 0 0 39116 1 6 0 0 0 41117 1 1 0 0 0 48118 1 6 0 0 0 50119 1 1 0 0 0 56120 1 1 0 0 0 58121 1 6 0 0 0 65122 1 6 0 0 0 67123 1 1 0 0 0 77124 1 1 0 0 0 79125 1 6 0 0 0 81126 1 1 0 0 0 M END > FDB028533 > 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])(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCC=CCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O)C(O)=O)C(O)=O > InChI=1S/C74H133N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(88)77-48(49(84)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-99-69-63(93)62(92)65(55(44-81)101-69)102-70-64(94)68(60(90)53(42-79)100-70)106-74(72(97)98)40-51(86)58(76-47(4)83)67(105-74)61(91)54(43-80)103-73(71(95)96)39-50(85)57(75-46(3)82)66(104-73)59(89)52(87)41-78/h19-20,48-55,57-70,78-81,84-87,89-94H,5-18,21-45H2,1-4H3,(H,75,82)(H,76,83)(H,77,88)(H,95,96)(H,97,98)/t48-,49+,50-,51-,52+,53+,54+,55+,57+,58+,59+,60-,61+,62+,63+,64+,65+,66?,67?,68-,69+,70-,73+,74-/m0/s1 > VYCIXQWAQVMVFD-WJTIAGGISA-N > C74H133N3O29 > 1528.8505 > 1527.902475309 > 29 > 172.03054181243164 > 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,5R,6R)-6-{[(2S,3R)-2-(docos-13-enamido)-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-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}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 2.80 > 5.030720488999998 > -4.51 > 1 > 4 > -2 > 3.1223218442132237 > 2.454421084205437 > -3.65580340121359 > 518.96 > 378.9049 > 56 > 0 > 4.70e-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,5R,6R)-6-{[(2S,3R)-2-(docos-13-enamido)-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-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}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > FDB028533 > Ganglioside GD3 (d18:0/22:1(13Z)) $$$$