Mrv0541 02241202292D 96 99 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 -8.8424 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 -9.1260 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 8.2623 -7.4740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9635 -7.9086 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 10.3444 -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 -10.3457 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 9.3482 -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 11.8722 -6.3294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5938 -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 14.0493 -5.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7589 -4.6881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4781 -5.0923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1878 -4.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9070 -5.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6167 -4.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3359 -5.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0456 -4.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7648 -5.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4744 -4.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1937 -5.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9033 -4.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6225 -5.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3322 -4.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0515 -4.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7610 -4.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4803 -4.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4877 -5.9173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7493 -3.8632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1900 -4.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6096 -3.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8953 -3.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1807 -3.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4664 -3.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7517 -3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0374 -3.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3227 -3.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6085 -3.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8938 -3.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1794 -3.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4651 -3.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7504 -3.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0361 -3.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3214 -3.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6072 -3.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8925 -3.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1782 -3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4636 -3.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4632 -2.6253 0.0000 O 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 79 78 1 0 0 0 0 80 79 1 0 0 0 0 81 80 1 0 0 0 0 82 81 1 0 0 0 0 83 82 1 0 0 0 0 84 83 1 0 0 0 0 85 84 1 0 0 0 0 86 85 1 0 0 0 0 87 86 2 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 96 95 2 0 0 0 0 76 95 1 0 0 0 0 M END > BMDB0011899 > bmdb > CCCCCCCCCCCCCCC[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]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)NC(=O)CCCCCCC\C=C/CCCCCCCC > InChI=1S/C68H122N2O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(80)70-45(46(77)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-89-65-58(85)57(84)60(50(39-73)91-65)93-66-59(86)63(61(51(40-74)92-66)94-64-44(35-42(3)75)54(81)56(83)49(38-72)90-64)96-68(67(87)88)36-47(78)53(69-43(4)76)62(95-68)55(82)48(79)37-71/h19-20,44-51,53-66,71-74,77-79,81-86H,5-18,21-41H2,1-4H3,(H,69,76)(H,70,80)(H,87,88)/b20-19-/t44-,45+,46-,47+,48-,49-,50-,51-,53-,54-,55-,56+,57-,58-,59-,60-,61+,62?,63-,64+,65-,66+,68+/m1/s1 > LZWCZOBNKLKFKK-BVZTZFGPSA-N > C68H122N2O26 > 1383.6941 > 1382.828582086 > 26 > 154.3949776096429 > 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)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadecyl]oxy}-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 > 3.06 > 4.612586484000005 > -4.37 > 1 > 4 > -1 > 11.863095472764376 > 2.820121970889766 > -3.5170531529252953 > 449.40000000000003 > 345.5729 > 50 > 0 > 5.87e-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)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadecyl]oxy}-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 > BMDB0011899 > Ganglioside GM2 (d18:0/18:1(9Z)) $$$$