Mrv0541 02241202322D 101104 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 -6.4043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2538 -6.9334 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 -7.5005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6614 -6.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5353 -7.8638 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 -8.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 -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 -8.5968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 -6.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2882 -6.6493 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 9.6905 -7.5187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7164 -6.6941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0152 -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 10.3917 -7.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8508 -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 -11.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1575 -11.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4438 -12.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3444 -11.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0581 -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 -9.5719 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 -10.0677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2449 -10.8414 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 -11.3372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3600 -11.9935 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 7.6088 -10.5373 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 9.8038 -8.7737 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 10.4582 -8.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3983 -10.4846 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 11.1796 -5.0795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1651 -5.9043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8722 -6.3293 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 12.6083 -5.1046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9012 -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 13.3009 -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 14.0488 -5.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7589 -4.6895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4777 -5.0944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1878 -4.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9066 -5.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6166 -4.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3355 -5.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0456 -4.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7644 -5.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4744 -4.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1933 -5.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9033 -4.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6221 -5.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3321 -4.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0511 -5.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7610 -4.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4799 -4.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4865 -5.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7501 -3.8645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1900 -4.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4684 -3.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7541 -3.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0394 -3.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3251 -3.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6105 -3.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8962 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1815 -3.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4673 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7526 -3.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0383 -3.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3237 -3.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6094 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8947 -3.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1804 -3.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4658 -3.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7515 -3.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0369 -3.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3226 -3.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6079 -3.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8936 -3.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1790 -3.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4647 -3.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4651 -2.6273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1830 -3.4601 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 2 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 99 76 1 0 0 0 0 99100 2 0 0 0 0 101 78 1 0 0 0 0 M END > BMDB0011912 > bmdb > CCCCCCCCCCCCCCCCCCCCCCC(=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)\C=C\CCCCCCCCCCCCC > InChI=1S/C73H132N2O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-57(85)75-50(51(82)38-36-34-32-30-28-26-18-16-14-12-10-8-6-2)46-94-70-63(90)62(89)65(55(44-78)96-70)98-71-64(91)68(66(56(45-79)97-71)99-69-49(40-47(3)80)59(86)61(88)54(43-77)95-69)101-73(72(92)93)41-52(83)58(74-48(4)81)67(100-73)60(87)53(84)42-76/h36,38,49-56,58-71,76-79,82-84,86-91H,5-35,37,39-46H2,1-4H3,(H,74,81)(H,75,85)(H,92,93)/b38-36+/t49-,50+,51-,52+,53-,54-,55-,56-,58-,59-,60-,61+,62-,63-,64-,65-,66+,67?,68-,69+,70-,71+,73+/m1/s1 > WDEAITNWAKFRFR-DSDNQSAHSA-N > C73H132N2O26 > 1453.827 > 1452.906832406 > 26 > 164.77806213064463 > 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,4E)-3-hydroxy-2-tricosanamidooctadec-4-en-1-yl]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 > 4.04 > 6.991337268999997 > -4.72 > 1 > 4 > -1 > 11.861596138850656 > 2.820121970888407 > -3.616061457312549 > 449.40000000000003 > 368.42390000000006 > 55 > 0 > 2.75e-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,4E)-3-hydroxy-2-tricosanamidooctadec-4-en-1-yl]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 > BMDB0011912 > Ganglioside GM2 (d18:1/23:0) $$$$