Mrv0541 02241202232D 107110 0 0 1 0 999 V2000 4.5984 -15.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -14.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 -15.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -13.7639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 -13.3514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3129 -13.7639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0273 -13.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0273 -12.5264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3129 -12.1139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 -12.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -12.1139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8840 -11.2889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1453 -10.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 -11.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 -10.8624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 -12.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2261 -11.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9467 -11.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5254 -11.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8772 -12.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3129 -14.5889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4784 -10.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4765 -11.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1900 -11.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7611 -11.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0476 -11.0804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0495 -10.2554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3360 -9.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6206 -10.2521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6187 -11.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3322 -11.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3303 -12.3163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6149 -12.7271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6129 -13.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3506 -14.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0438 -12.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 -9.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3847 -10.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8187 -9.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8492 -9.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7649 -9.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4313 -6.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1439 -7.2403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1402 -8.0653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8528 -8.4810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5691 -8.0717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5729 -7.2467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8603 -6.8311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2892 -6.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2817 -8.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4239 -8.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7150 -7.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3182 -5.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0254 -5.6127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0108 -6.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7179 -6.8626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4395 -6.4627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4540 -5.6379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7470 -5.2128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1757 -5.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1467 -6.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7034 -7.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5966 -5.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8942 -5.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6046 -5.2240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3231 -5.6295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0335 -5.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7520 -5.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4624 -5.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1809 -5.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8913 -5.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6098 -5.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3201 -5.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0387 -5.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7491 -5.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4676 -5.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1780 -5.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8965 -5.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6068 -5.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3253 -5.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3311 -6.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5965 -4.3990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0359 -5.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3149 -4.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6010 -4.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8859 -4.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1720 -4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4569 -4.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7430 -4.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0280 -4.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3141 -4.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5991 -4.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8852 -3.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1702 -4.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4562 -3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7412 -4.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0273 -3.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3123 -4.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5984 -3.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8833 -4.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1694 -3.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4543 -4.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7404 -3.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0254 -4.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3115 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3127 -3.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0299 -4.0093 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 2 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 0 105 82 1 0 0 0 0 105106 2 0 0 0 0 107 84 1 0 0 0 0 M END > BMDB0011874 > 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](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)\C=C\CCCCCCCCCCCCC > InChI=1S/C75H135N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-57(89)78-49(50(85)38-36-34-32-30-28-26-18-16-14-12-10-8-6-2)46-100-70-64(94)63(93)66(56(45-82)102-70)103-71-65(95)69(61(91)54(43-80)101-71)107-75(73(98)99)41-52(87)59(77-48(4)84)68(106-75)62(92)55(44-81)104-74(72(96)97)40-51(86)58(76-47(3)83)67(105-74)60(90)53(88)42-79/h36,38,49-56,58-71,79-82,85-88,90-95H,5-35,37,39-46H2,1-4H3,(H,76,83)(H,77,84)(H,78,89)(H,96,97)(H,98,99)/b38-36+/t49-,50+,51-,52-,53+,54+,55+,56+,58+,59+,60+,61-,62+,63+,64+,65+,66+,67?,68?,69-,70+,71-,74+,75-/m0/s1 > QUCPMLOYERROQK-CVVUKGOZSA-N > C75H135N3O29 > 1542.8771 > 1541.918125373 > 29 > 173.90615910713296 > 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,4E)-3-hydroxy-2-tricosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 3.03 > 5.631196613999991 > -4.59 > 1 > 4 > -2 > 3.1223218442132237 > 2.454421084205437 > -3.65580340121359 > 518.9600000000002 > 383.35189999999994 > 57 > 0 > 3.98e-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,4E)-3-hydroxy-2-tricosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > BMDB0011874 > Ganglioside GD3 (d18:1/23:0) $$$$