Mrv0541 02241202222D 98101 0 0 1 0 999 V2000 4.5985 -15.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -14.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 -15.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -13.7640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -13.3515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3129 -13.7640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0274 -13.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0274 -12.5265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3129 -12.1140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -12.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -12.1140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8840 -11.2890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1453 -10.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -11.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 -10.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 -12.5265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2262 -11.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9468 -11.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5254 -11.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8773 -12.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3129 -14.5890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4785 -10.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4766 -11.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1901 -11.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7612 -11.4946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0477 -11.0805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0496 -10.2555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3360 -9.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6206 -10.2522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6187 -11.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3323 -11.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3303 -12.3164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6149 -12.7273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6130 -13.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3506 -14.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0439 -12.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 -9.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3848 -10.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8188 -9.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8492 -9.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7650 -9.8447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4314 -6.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1440 -7.2404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1403 -8.0654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8529 -8.4811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5692 -8.0718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5729 -7.2468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8603 -6.8311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2893 -6.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2818 -8.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4240 -8.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -7.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 -5.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0255 -5.6128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0109 -6.4376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7180 -6.8626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4396 -6.4628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4541 -5.6379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7471 -5.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1758 -5.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1468 -6.8878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7035 -7.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5967 -5.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8949 -5.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6047 -5.2221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3237 -5.6266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0336 -5.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7527 -5.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4625 -5.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1815 -5.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8914 -5.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6104 -5.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3202 -5.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0394 -5.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7491 -5.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4682 -5.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1781 -5.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8972 -5.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6069 -5.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3259 -5.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3329 -6.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5955 -4.3971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0359 -5.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1693 -4.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4547 -3.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7403 -4.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0258 -3.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3113 -4.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5968 -3.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8824 -4.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1679 -3.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4534 -4.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7389 -3.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0244 -4.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3100 -3.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3100 -3.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8837 -3.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5983 -4.3970 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 64 60 1 0 0 0 0 65 64 1 0 0 0 0 66 65 1 0 0 0 0 67 66 1 0 0 0 0 68 67 2 0 0 0 0 69 68 1 0 0 0 0 70 69 1 0 0 0 0 71 70 1 0 0 0 0 72 71 1 0 0 0 0 73 72 1 0 0 0 0 74 73 1 0 0 0 0 75 74 1 0 0 0 0 76 75 1 0 0 0 0 77 76 1 0 0 0 0 78 77 1 0 0 0 0 79 78 1 0 0 0 0 80 79 1 0 0 0 0 66 81 1 1 0 0 0 65 82 1 6 0 0 0 83 80 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 95 94 1 0 0 0 0 82 95 1 0 0 0 0 96 95 2 0 0 0 0 97 84 1 0 0 0 0 98 97 1 0 0 0 0 M END > BMDB0011871 > 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](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)CCCCCCCCCCCCC > InChI=1S/C66H117N3O29/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-41(76)40(69-48(80)30-28-26-24-22-19-16-14-12-10-8-6-2)37-91-61-55(85)54(84)57(47(36-73)93-61)94-62-56(86)60(52(82)45(34-71)92-62)98-66(64(89)90)32-43(78)50(68-39(4)75)59(97-66)53(83)46(35-72)95-65(63(87)88)31-42(77)49(67-38(3)74)58(96-65)51(81)44(79)33-70/h27,29,40-47,49-62,70-73,76-79,81-86H,5-26,28,30-37H2,1-4H3,(H,67,74)(H,68,75)(H,69,80)(H,87,88)(H,89,90)/b29-27+/t40-,41+,42-,43-,44+,45+,46+,47+,49+,50+,51+,52-,53+,54+,55+,56+,57+,58?,59?,60-,61+,62-,65+,66-/m0/s1 > FAYSGGPXSQJANP-IGEPHIKYSA-N > C66H117N3O29 > 1416.6379 > 1415.777274797 > 29 > 154.2541619198303 > 0 > 19 > 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-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-tetradecanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 1.41 > 1.6300786289999971 > -3.99 > 1 > 4 > -2 > 3.1223218442132237 > 2.454421084205437 > -3.65580340121359 > 518.9600000000002 > 341.94289999999995 > 48 > 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-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-tetradecanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > BMDB0011871 > Ganglioside GD3 (d18:1/14:0) $$$$