Mrv0541 02241202212D 108111 0 0 1 0 999 V2000 4.4095 -15.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -14.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -15.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -13.7738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 -13.3613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1240 -13.7738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8385 -13.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8385 -12.5363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1240 -12.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 -12.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -12.1238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6951 -11.2988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9564 -10.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2178 -11.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4337 -10.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -12.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 -11.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7579 -11.4540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 -11.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6883 -12.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1240 -14.5988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2896 -10.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2876 -11.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0012 -11.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5722 -11.5045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8587 -11.0904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8606 -10.2654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1471 -9.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4317 -10.2621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4298 -11.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1433 -11.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1414 -12.3262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4260 -12.7371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4240 -13.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1617 -14.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8549 -12.7403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7425 -9.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 -10.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6298 -9.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6603 -9.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5760 -9.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2425 -6.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9551 -7.2503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9513 -8.0753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6639 -8.4909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3803 -8.0817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3840 -7.2567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6714 -6.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1003 -6.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0929 -8.4974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2350 -8.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5261 -7.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1293 -5.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8365 -5.6227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8220 -6.4475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5290 -6.8725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2506 -6.4727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2652 -5.6478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5581 -5.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9868 -5.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9578 -6.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5145 -7.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4077 -5.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7056 -5.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4157 -5.2330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1345 -5.6380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8446 -5.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5634 -5.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2735 -5.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9923 -5.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7025 -5.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4211 -5.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1313 -5.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8501 -5.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5602 -5.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2789 -5.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9890 -5.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7079 -5.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4179 -5.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1367 -5.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1430 -6.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4071 -4.4080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8469 -5.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5547 -4.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8398 -4.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1257 -4.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4109 -4.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6967 -4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9820 -4.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2678 -4.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5530 -4.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8389 -4.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1244 -4.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4096 -4.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6954 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9807 -4.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2665 -4.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5517 -4.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8376 -3.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1228 -4.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4086 -3.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6938 -4.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9797 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2649 -4.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5508 -3.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8360 -4.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1218 -3.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1224 -3.1710 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 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 84 85 1 0 0 0 0 85 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 2 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 96 97 1 0 0 0 0 97 98 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 0 107 82 1 0 0 0 0 107108 2 0 0 0 0 M END > BMDB0011867 > 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\C=C/CCCCCCCC > InChI=1S/C76H135N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(90)79-50(51(86)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-101-71-65(95)64(94)67(57(46-83)103-71)104-72-66(96)70(62(92)55(44-81)102-72)108-76(74(99)100)42-53(88)60(78-49(4)85)69(107-76)63(93)56(45-82)105-75(73(97)98)41-52(87)59(77-48(3)84)68(106-75)61(91)54(89)43-80/h19-20,37,39,50-57,59-72,80-83,86-89,91-96H,5-18,21-36,38,40-47H2,1-4H3,(H,77,84)(H,78,85)(H,79,90)(H,97,98)(H,99,100)/b20-19-,39-37+/t50-,51+,52-,53-,54+,55+,56+,57+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68?,69?,70-,71+,72-,75+,76-/m0/s1 > KTMUAIZWYIXNJC-YOHNYBRDSA-N > C76H135N3O29 > 1554.8878 > 1553.918125373 > 29 > 174.3304895843096 > 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-[(15Z)-tetracos-15-enamido]octadec-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 > 3.20 > 5.713843622333334 > -4.68 > 1 > 4 > -2 > 3.1223218442132237 > 2.454421084205437 > -3.65580340121359 > 518.9600000000002 > 389.0694999999999 > 57 > 0 > 3.21e-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-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadec-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 > BMDB0011867 > Ganglioside GD3 (d18:0/24:1(15Z)) $$$$