Mrv0541 02241202312D 104107 0 0 1 0 999 V2000 5.7450 -5.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8868 -6.4044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2538 -6.9335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3956 -7.7462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1704 -8.0297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8033 -7.5006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6615 -6.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5353 -7.8639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3122 -8.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 -8.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 -6.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9702 -5.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0869 -9.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2287 -9.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7199 -8.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 -6.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2882 -6.6494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2624 -7.4740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9635 -7.9087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6906 -7.5187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7165 -6.6942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0153 -6.2595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4435 -6.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3918 -7.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8509 -8.9060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4824 -5.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6846 -11.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1576 -11.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4439 -12.6670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3445 -11.7543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0582 -10.9805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5851 -10.3458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2989 -9.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4857 -9.4330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9587 -10.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2450 -10.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7180 -11.4763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9048 -11.3373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3600 -11.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6559 -12.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6089 -10.5374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0042 -12.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8039 -8.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3483 -8.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4583 -8.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3983 -10.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4725 -4.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1797 -5.0795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1652 -5.9043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8723 -6.3294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5939 -5.9295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6084 -5.1046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9013 -4.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3300 -4.7048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3010 -6.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8577 -7.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7509 -5.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0486 -5.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7590 -4.6904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4776 -5.0957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1879 -4.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9065 -5.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6167 -4.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3354 -5.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0457 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7642 -5.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4745 -4.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1932 -5.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9035 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6221 -5.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3323 -4.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0510 -5.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7612 -4.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4799 -4.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4859 -5.9207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7506 -3.8654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1902 -4.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8979 -3.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1838 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4690 -3.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7549 -3.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0400 -3.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3260 -3.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6111 -3.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8971 -3.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1822 -3.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4681 -3.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7532 -3.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0392 -3.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3243 -3.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6103 -3.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8954 -3.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1813 -3.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4664 -3.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7524 -3.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0375 -3.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3235 -3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6086 -3.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8945 -3.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1796 -3.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4656 -3.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4665 -2.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6128 -3.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3269 -3.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 1 0 0 0 4 5 1 0 0 0 0 4 10 1 1 0 0 0 5 6 1 0 0 0 0 5 9 1 6 0 0 0 6 7 1 0 0 0 0 6 8 1 1 0 0 0 13 9 1 0 0 0 0 14 13 1 0 0 0 0 15 13 2 0 0 0 0 17 16 1 1 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 8 1 1 0 0 0 19 20 1 0 0 0 0 19 25 1 1 0 0 0 20 21 1 0 0 0 0 20 24 1 6 0 0 0 21 22 1 0 0 0 0 21 23 1 1 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 30 1 1 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 46 1 6 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 43 1 1 0 0 0 34 25 1 6 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 6 0 0 0 38 39 1 0 0 0 0 38 41 1 1 0 0 0 39 40 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 48 47 1 1 0 0 0 47 57 1 0 0 0 0 48 49 1 0 0 0 0 48 53 1 0 0 0 0 49 50 1 0 0 0 0 49 23 1 6 0 0 0 50 51 1 0 0 0 0 50 56 1 1 0 0 0 51 52 1 0 0 0 0 51 55 1 6 0 0 0 52 53 1 0 0 0 0 52 54 1 1 0 0 0 58 54 1 0 0 0 0 59 58 1 0 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 62 61 1 0 0 0 0 63 62 1 0 0 0 0 64 63 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 60 75 1 1 0 0 0 59 76 1 6 0 0 0 77 74 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 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 0 101 76 1 0 0 0 0 101102 2 0 0 0 0 103 78 1 0 0 0 0 104103 1 0 0 0 0 M END > BMDB0011907 > bmdb > CCCCCCCCCCCCCCCCCCCCCCCCCC(=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]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](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC > InChI=1S/C76H140N2O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(88)78-53(54(85)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-97-73-66(93)65(92)68(58(47-81)99-73)101-74-67(94)71(69(59(48-82)100-74)102-72-52(43-50(3)83)62(89)64(91)57(46-80)98-72)104-76(75(95)96)44-55(86)61(77-51(4)84)70(103-76)63(90)56(87)45-79/h52-59,61-74,79-82,85-87,89-94H,5-49H2,1-4H3,(H,77,84)(H,78,88)(H,95,96)/t52-,53+,54-,55+,56-,57-,58-,59-,61-,62-,63-,64+,65-,66-,67-,68-,69+,70?,71-,72+,73-,74+,76+/m1/s1 > MHVVXYNQJUXIKV-YBUWPPCSSA-N > C76H140N2O26 > 1497.9226 > 1496.969432662 > 26 > 173.79699436879417 > 0 > 16 > 0 > 0 > (2S,4S,5R)-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)-6-{[(2S,3R)-2-hexacosanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 4.48 > 8.531057460666666 > -4.79 > 1 > 4 > -1 > 11.863095472764376 > 2.820121970889766 > -3.5170531529252953 > 449.40000000000003 > 381.26430000000005 > 59 > 0 > 2.41e-02 g/l > (2S,4S,5R)-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)-6-{[(2S,3R)-2-hexacosanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0011907 > Ganglioside GM2 (d18:0/26:0) $$$$