Mrv0541 02241202222D 106109 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 10.0109 -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 -7.6875 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 12.8956 -5.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6046 -5.2190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3244 -5.6218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0334 -5.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7533 -5.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4622 -5.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1821 -5.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8911 -5.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6110 -5.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3199 -5.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0399 -5.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7488 -5.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4687 -5.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1776 -5.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8976 -5.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6064 -5.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3263 -5.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3354 -6.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5935 -4.3940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0353 -5.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3110 -3.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5974 -4.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8820 -3.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1684 -4.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4530 -3.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7395 -4.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0241 -3.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3106 -4.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5952 -3.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8807 -3.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1672 -4.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4517 -3.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7382 -4.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0228 -3.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3093 -4.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5939 -3.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8804 -4.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1650 -3.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4514 -4.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7360 -3.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0224 -4.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3071 -3.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3053 -3.1549 0.0000 O 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 2 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 M END > BMDB0011873 > bmdb > CCCCCCCCCCCCC\C=C\[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](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)NC(=O)CCCCCCCCCCC\C=C/CCCCCCCC > InChI=1S/C74H131N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(88)77-48(49(84)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-99-69-63(93)62(92)65(55(44-81)101-69)102-70-64(94)68(60(90)53(42-79)100-70)106-74(72(97)98)40-51(86)58(76-47(4)83)67(105-74)61(91)54(43-80)103-73(71(95)96)39-50(85)57(75-46(3)82)66(104-73)59(89)52(87)41-78/h19-20,35,37,48-55,57-70,78-81,84-87,89-94H,5-18,21-34,36,38-45H2,1-4H3,(H,75,82)(H,76,83)(H,77,88)(H,95,96)(H,97,98)/b20-19-,37-35+/t48-,49+,50-,51-,52+,53+,54+,55+,57+,58+,59+,60-,61+,62+,63+,64+,65+,66?,67?,68-,69+,70-,73+,74-/m0/s1 > QHKHVYBGQIJZGK-RWKIXOIESA-N > C74H131N3O29 > 1526.8346 > 1525.886825245 > 29 > 169.98197167284536 > 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)-6-{[(2S,3R,4E)-2-[(13Z)-docos-13-enamido]-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 2.86 > 4.8247062923333335 > -4.56 > 1 > 4 > -2 > 3.1223218442132237 > 2.454421084205437 > -3.65580340121359 > 518.9600000000002 > 379.8674999999999 > 55 > 0 > 4.22e-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)-6-{[(2S,3R,4E)-2-[(13Z)-docos-13-enamido]-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > BMDB0011873 > Ganglioside GD3 (d18:1/22:1(13Z)) $$$$