Mrv0541 02241202272D 115119 0 0 1 0 999 V2000 38.2146 -7.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4997 -7.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7856 -7.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0707 -7.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3566 -7.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6417 -7.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9276 -7.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2128 -7.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4987 -7.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7842 -7.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0694 -7.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3553 -7.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6404 -7.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9262 -7.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2447 -8.4088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9635 -8.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6737 -8.3940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.3923 -8.7992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1026 -8.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8214 -8.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5315 -8.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2502 -8.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9605 -8.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6791 -8.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3893 -8.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1080 -8.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8182 -8.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5369 -8.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2472 -8.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9659 -8.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6761 -8.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3948 -8.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4008 -9.6242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6651 -7.5690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1050 -8.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2389 -7.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5247 -7.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8099 -7.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0958 -7.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3810 -7.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6668 -7.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9520 -7.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2379 -7.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5231 -7.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8090 -7.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0941 -7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3800 -7.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3807 -6.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1421 -10.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3382 -11.6197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7422 -12.1902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9383 -12.9915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7304 -13.2224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3264 -12.6519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1302 -11.8506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1183 -12.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9264 -14.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 -13.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9502 -11.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3501 -10.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9180 -10.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1141 -10.9404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5182 -11.5109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7143 -12.3122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5063 -12.5431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1023 -11.9726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9062 -11.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8943 -12.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7024 -13.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7261 -11.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1260 -9.9082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1581 -13.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3542 -14.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4177 -13.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5598 -10.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3430 -10.8468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5103 -11.6547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2936 -11.9137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9096 -11.3649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7423 -10.5570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9590 -10.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3583 -10.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6928 -11.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4609 -12.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4040 -9.8352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3950 -14.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8965 -15.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2164 -16.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0780 -15.5015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7580 -14.7410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2566 -14.0837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9367 -13.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1182 -13.2201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6196 -13.8774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9395 -14.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4409 -15.2952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6224 -15.1920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1069 -15.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4377 -16.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3314 -14.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7608 -16.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4698 -12.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0312 -11.8434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1706 -12.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0752 -14.1869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3873 -8.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0944 -8.7835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0799 -9.6084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7870 -10.0334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5086 -9.6335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5231 -8.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8161 -8.3837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2157 -10.0585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7725 -10.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6657 -8.7584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 18 33 1 1 0 0 0 17 34 1 6 0 0 0 35 32 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 34 1 0 0 0 0 47 48 2 0 0 0 0 14 36 1 0 0 0 0 50 49 1 1 0 0 0 49 60 1 0 0 0 0 50 51 1 0 0 0 0 50 55 1 0 0 0 0 51 52 1 0 0 0 0 51 59 1 1 0 0 0 52 53 1 0 0 0 0 52 58 1 1 0 0 0 53 54 1 0 0 0 0 53 57 1 6 0 0 0 54 55 1 0 0 0 0 54 56 1 1 0 0 0 62 61 1 1 0 0 0 61 71 1 0 0 0 0 62 63 1 0 0 0 0 62 67 1 0 0 0 0 63 64 1 0 0 0 0 63 70 1 1 0 0 0 64 65 1 0 0 0 0 64 56 1 1 0 0 0 65 66 1 0 0 0 0 65 69 1 6 0 0 0 66 67 1 0 0 0 0 66 68 1 1 0 0 0 72 69 1 0 0 0 0 73 72 1 0 0 0 0 74 72 2 0 0 0 0 76 75 1 1 0 0 0 75 85 1 0 0 0 0 76 77 1 0 0 0 0 76 81 1 0 0 0 0 77 78 1 0 0 0 0 77 68 1 1 0 0 0 78 79 1 0 0 0 0 78 84 1 1 0 0 0 79 80 1 0 0 0 0 79 83 1 6 0 0 0 80 81 1 0 0 0 0 80 82 1 1 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 87 89 1 0 0 0 0 90 89 1 1 0 0 0 90 91 1 0 0 0 0 90 95 1 0 0 0 0 91 92 1 0 0 0 0 91105 1 6 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 93102 1 1 0 0 0 93 84 1 6 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 96101 1 6 0 0 0 97 98 1 0 0 0 0 97100 1 1 0 0 0 98 99 1 0 0 0 0 102103 2 0 0 0 0 102104 1 0 0 0 0 107106 1 1 0 0 0 106115 1 0 0 0 0 107108 1 0 0 0 0 107112 1 0 0 0 0 108109 1 0 0 0 0 108 82 1 6 0 0 0 109110 1 0 0 0 0 109114 1 1 0 0 0 110111 1 0 0 0 0 110113 1 6 0 0 0 111112 1 0 0 0 0 111 15 1 1 0 0 0 M END > BMDB0011889 > 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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[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)CCCCCCCCCCCCCCC\C=C/CCCCCCCC > InChI=1S/C82H148N2O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(95)84-54(55(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)50-106-78-70(102)68(100)73(60(48-88)109-78)112-80-71(103)76(115-82(81(104)105)44-56(93)63(83-52(4)91)75(114-82)64(96)57(94)45-85)74(61(49-89)110-80)113-77-53(43-51(3)90)72(66(98)59(47-87)107-77)111-79-69(101)67(99)65(97)58(46-86)108-79/h19-20,53-61,63-80,85-89,92-94,96-103H,5-18,21-50H2,1-4H3,(H,83,91)(H,84,95)(H,104,105)/b20-19-/t53-,54+,55-,56+,57-,58-,59-,60-,61-,63-,64-,65+,66+,67+,68-,69-,70-,71-,72-,73-,74+,75?,76-,77+,78-,79+,80+,82+/m1/s1 > BCVQKPMDIRSNIV-NRKYKQDBSA-N > C82H148N2O31 > 1658.0473 > 1657.006606028 > 31 > 186.75027993411572 > 0 > 19 > 0 > 0 > (2S,4S,5R)-5-acetamido-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.56 > 6.398300158333335 > -4.61 > 1 > 5 > -1 > 11.748133532689511 > 2.8201219707706384 > -3.648377556084525 > 528.5500000000001 > 414.7941999999998 > 61 > 0 > 4.06e-02 g/l > (2S,4S,5R)-5-acetamido-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0011889 > Ganglioside GM1 (d18:0/26:1(17Z)) $$$$