Mrv0541 02241202212D 109112 0 0 1 0 999 V2000 4.4096 -15.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -14.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -15.0114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -13.7739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4096 -13.3614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1240 -13.7739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8385 -13.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8385 -12.5364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1240 -12.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4096 -12.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -12.1239 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 -10.8724 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 4.4338 -10.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -12.5364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 -11.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7579 -11.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 -11.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6884 -12.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1240 -14.5989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2896 -10.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2877 -11.0937 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 9.5723 -11.5045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8588 -11.0904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8607 -10.2654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1471 -9.8513 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 8.1434 -11.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1414 -12.3263 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 7.4241 -13.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1617 -14.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8550 -12.7404 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 -10.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6299 -9.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6603 -9.3160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5761 -9.8546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2425 -6.8346 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 6.9514 -8.0753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6640 -8.4910 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 9.1004 -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 6.2351 -8.4846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5262 -7.2439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1294 -5.1977 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 10.5291 -6.8725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2507 -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 -5.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9869 -5.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9579 -6.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5146 -7.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4078 -5.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7057 -5.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4158 -5.2329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1346 -5.6378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8447 -5.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5635 -5.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2736 -5.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9925 -5.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7026 -5.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4213 -5.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1314 -5.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8502 -5.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5604 -5.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2791 -5.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9892 -5.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7080 -5.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4180 -5.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1369 -5.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1433 -6.4628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4071 -4.4079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8470 -5.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5545 -4.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8402 -4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1255 -4.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4113 -4.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6965 -4.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9823 -4.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2676 -4.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5534 -4.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8387 -4.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1244 -4.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4097 -4.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6955 -4.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9808 -4.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2666 -4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5519 -4.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8376 -3.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1229 -4.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4087 -3.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6939 -4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9797 -3.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2650 -4.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5507 -3.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8360 -4.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1218 -3.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1223 -3.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2692 -4.0061 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 1 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 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 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 0 109 84 1 0 0 0 0 M END > BMDB0011868 > bmdb > CCCCCCCCCCCCCCCCCCCCCCCCC(=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](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/C77H141N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-59(91)80-51(52(87)40-38-36-34-32-30-28-18-16-14-12-10-8-6-2)48-102-72-66(96)65(95)68(58(47-84)104-72)105-73-67(97)71(63(93)56(45-82)103-73)109-77(75(100)101)43-54(89)61(79-50(4)86)70(108-77)64(94)57(46-83)106-76(74(98)99)42-53(88)60(78-49(3)85)69(107-76)62(92)55(90)44-81/h51-58,60-73,81-84,87-90,92-97H,5-48H2,1-4H3,(H,78,85)(H,79,86)(H,80,91)(H,98,99)(H,100,101)/t51-,52+,53-,54-,55+,56+,57+,58+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69?,70?,71-,72+,73-,76+,77-/m0/s1 > GFTUPVKKWGGVQG-IEFFFGRCSA-N > C77H141N3O29 > 1572.9461 > 1571.965075565 > 29 > 179.61497822325887 > 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)-3-hydroxy-2-pentacosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 3.33 > 6.726348140666664 > -4.66 > 1 > 4 > -2 > 3.1223218442132237 > 2.454421084205437 > -3.65580340121359 > 518.9600000000002 > 391.59129999999993 > 60 > 0 > 3.48e-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)-3-hydroxy-2-pentacosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > BMDB0011868 > Ganglioside GD3 (d18:0/25:0) $$$$