Mrv0541 02241202182D 116120 0 0 1 0 999 V2000 5.6222 -13.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9077 -12.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1932 -13.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9077 -12.0045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 -11.5920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3366 -12.0045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0511 -11.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0511 -10.7670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3366 -10.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 -10.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9077 -10.3545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9077 -9.5295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1690 -9.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 -9.5295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6463 -9.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1932 -10.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2499 -10.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9705 -9.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5491 -9.4935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9010 -10.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3366 -12.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5022 -8.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5003 -9.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2138 -9.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7849 -9.7352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0713 -9.3211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0733 -8.4961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3597 -8.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6443 -8.4928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6424 -9.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3559 -9.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3540 -10.5569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6386 -10.9678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6366 -11.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3743 -12.2488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0675 -10.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9551 -8.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4084 -8.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7530 -7.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7437 -7.5466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7886 -8.0852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2912 -4.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5897 -5.4363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0729 -6.0794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3714 -6.8485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1868 -6.9745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7035 -6.3314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4050 -5.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5189 -6.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4853 -7.7436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2576 -5.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8476 -4.0442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5692 -5.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8577 -5.9579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3326 -6.5942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6209 -7.3671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4345 -7.5038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9597 -6.8675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6713 -6.0946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7733 -7.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7230 -8.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0957 -8.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7557 -5.0483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1916 -3.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7956 -3.8201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9709 -3.8391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5750 -4.5629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0039 -5.2677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8287 -5.2486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2246 -4.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -5.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7502 -4.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5419 -3.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7626 -2.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -5.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3683 -6.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3650 -5.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4929 -7.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2023 -6.9864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9218 -7.3899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6311 -6.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3507 -7.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0599 -6.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7795 -7.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4888 -6.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2084 -7.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9176 -6.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6373 -7.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3465 -6.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0661 -7.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7753 -6.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4950 -7.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2042 -6.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9238 -7.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9321 -8.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1918 -6.1614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6332 -6.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0517 -5.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3378 -6.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6228 -5.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9089 -6.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1939 -5.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4799 -6.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7649 -5.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0504 -5.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3365 -6.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6215 -5.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9076 -6.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1926 -5.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4787 -6.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7636 -5.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0497 -6.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3347 -5.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6208 -6.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9057 -5.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9046 -4.9229 0.0000 O 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 2 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 99 98 1 0 0 0 0 100 99 1 0 0 0 0 101100 1 0 0 0 0 102101 1 0 0 0 0 103102 1 0 0 0 0 104103 1 0 0 0 0 105104 2 0 0 0 0 106105 1 0 0 0 0 107106 1 0 0 0 0 108107 1 0 0 0 0 109108 1 0 0 0 0 110109 1 0 0 0 0 111110 1 0 0 0 0 112111 1 0 0 0 0 113112 1 0 0 0 0 114113 1 0 0 0 0 115114 1 0 0 0 0 116115 2 0 0 0 0 96115 1 0 0 0 0 M END > BMDB0011853 > bmdb > CCCCCCCCCCCCC\C=C\[C@@H](O)[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)NC(=O)CCCCCCCCC\C=C/CCCCCC > InChI=1S/C79H137N3O34/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(95)82-49(50(91)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-107-74-66(101)65(100)68(56(42-86)109-74)111-75-67(102)72(69(57(43-87)110-75)112-73-48(36-45(3)88)61(96)63(98)54(40-84)108-73)116-79(77(105)106)38-52(93)60(81-47(5)90)71(115-79)64(99)55(41-85)113-78(76(103)104)37-51(92)59(80-46(4)89)70(114-78)62(97)53(94)39-83/h16,18,32,34,48-57,59-75,83-87,91-94,96-102H,6-15,17,19-31,33,35-44H2,1-5H3,(H,80,89)(H,81,90)(H,82,95)(H,103,104)(H,105,106)/b18-16-,34-32+/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+,78-,79+/m1/s1 > RGJYAXNXZYDRCC-BKCQNFCASA-N > C79H137N3O34 > 1672.9328 > 1671.908348547 > 34 > 181.43955348667546 > 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)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 1.69 > 2.0043383406666626 > -4.06 > 1 > 5 > -2 > 3.1250382092230886 > 2.4576634472366403 > -3.6400320114521794 > 594.9500000000003 > 406.80679999999995 > 56 > 0 > 1.45e-01 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)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > BMDB0011853 > Ganglioside GD2 (d18:1/18:1(11Z)) $$$$