Mrv0541 02241202292D 100103 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 5.2539 -6.9335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3957 -7.7462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1704 -8.0298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8034 -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 4.7628 -8.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 -6.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9702 -5.3081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0870 -9.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2288 -9.9389 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 7.5871 -6.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2883 -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 8.9636 -7.9087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6906 -7.5188 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 10.4436 -6.3043 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 -8.9061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4825 -5.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6847 -11.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1577 -11.8933 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 -10.9806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5852 -10.3458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2990 -9.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4857 -9.4331 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 8.7181 -11.4764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9048 -11.3374 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 7.6560 -12.7936 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 9.0043 -12.2501 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 -8.1808 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 11.3984 -10.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4726 -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 -5.9044 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 -5.1047 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 13.3301 -4.7048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3011 -6.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8578 -7.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7510 -5.0544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0491 -5.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7590 -4.6889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4780 -5.0934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1879 -4.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9069 -5.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6168 -4.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3358 -5.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0457 -4.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7647 -5.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4745 -4.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1936 -5.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9034 -4.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6225 -5.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3323 -4.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0514 -4.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7612 -4.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4802 -4.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4872 -5.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7498 -3.8639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1902 -4.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0392 -3.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3248 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6103 -3.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8958 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1814 -3.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4669 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7524 -3.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0380 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3235 -3.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6090 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8945 -3.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1800 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4656 -3.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7512 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0366 -3.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3221 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6076 -3.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8932 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1787 -3.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4642 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4642 -2.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7537 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4682 -3.8639 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 76 1 0 0 0 0 97 98 2 0 0 0 0 99 78 1 0 0 0 0 100 99 1 0 0 0 0 M END > BMDB0011901 > bmdb > CCCCCCCCCCCCCCCCCCCCCC(=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/C72H132N2O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(84)74-49(50(81)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-93-69-62(89)61(88)64(54(43-77)95-69)97-70-63(90)67(65(55(44-78)96-70)98-68-48(39-46(3)79)58(85)60(87)53(42-76)94-68)100-72(71(91)92)40-51(82)57(73-47(4)80)66(99-72)59(86)52(83)41-75/h48-55,57-70,75-78,81-83,85-90H,5-45H2,1-4H3,(H,73,80)(H,74,84)(H,91,92)/t48-,49+,50-,51+,52-,53-,54-,55-,57-,58-,59-,60+,61-,62-,63-,64-,65+,66?,67-,68+,69-,70+,72+/m1/s1 > SFROWSJBSGFMHF-XHKZMPLESA-N > C72H132N2O26 > 1441.8163 > 1440.906832406 > 26 > 165.2216498685101 > 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-docosanamido-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 > 3.83 > 6.752782800666667 > -4.62 > 1 > 4 > -1 > 11.863095472764376 > 2.820121970889766 > -3.5170531529252953 > 449.40000000000003 > 362.86030000000005 > 55 > 0 > 3.44e-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-docosanamido-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 > BMDB0011901 > Ganglioside GM2 (d18:0/22:0) $$$$