Mrv0541 02241202262D 114118 0 0 1 0 999 V2000 1.8336 -6.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 -7.4052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4336 -7.9757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6298 -8.7770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4219 -9.0079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0178 -8.4374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8217 -7.6361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 -8.6683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 -9.8093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0338 -9.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -7.7449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0415 -6.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6095 -5.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 -6.7260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2097 -7.2964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4058 -8.0978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1978 -8.3286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7938 -7.7581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5977 -6.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5858 -7.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3939 -9.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 -7.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 -5.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 -9.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0457 -10.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1092 -9.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2513 -6.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0346 -6.6323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2018 -7.4402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9851 -7.6993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6011 -7.1504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4338 -6.3425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6506 -6.0836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0499 -5.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3844 -7.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1524 -8.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 -5.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0866 -10.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5880 -11.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9080 -12.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7695 -11.2870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4496 -10.5265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9482 -9.8693 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6282 -9.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8097 -9.0057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3111 -9.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6310 -10.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1324 -11.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3139 -10.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7985 -11.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 -12.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0230 -10.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4524 -11.8412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1614 -8.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7228 -7.6289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8621 -8.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7667 -9.9724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0789 -4.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7860 -4.5690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7715 -5.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4786 -5.8189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2002 -5.4190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2147 -4.5941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5076 -4.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9363 -4.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9073 -5.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4641 -6.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3573 -4.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6561 -4.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3652 -4.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0849 -4.5795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7941 -4.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5138 -4.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2229 -4.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9427 -4.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6519 -4.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3715 -4.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0806 -4.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8003 -4.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5096 -4.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2292 -4.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9383 -4.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6581 -4.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3672 -4.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0869 -4.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0954 -5.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3547 -3.3511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7961 -4.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5021 -3.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7868 -2.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0731 -3.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3579 -2.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6441 -3.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9290 -2.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2152 -3.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5001 -2.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7863 -3.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0711 -2.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3573 -3.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6422 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9284 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2133 -2.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4995 -3.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7843 -2.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0705 -3.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3553 -2.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6416 -3.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9264 -2.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2126 -3.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4974 -2.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7836 -3.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0685 -2.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0672 -2.1124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2158 -2.9104 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 14 13 1 1 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 1 0 0 0 16 17 1 0 0 0 0 16 8 1 1 0 0 0 17 18 1 0 0 0 0 17 21 1 6 0 0 0 18 19 1 0 0 0 0 18 20 1 1 0 0 0 24 21 1 0 0 0 0 25 24 1 0 0 0 0 26 24 2 0 0 0 0 28 27 1 1 0 0 0 27 37 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 20 1 1 0 0 0 30 31 1 0 0 0 0 30 36 1 1 0 0 0 31 32 1 0 0 0 0 31 35 1 6 0 0 0 32 33 1 0 0 0 0 32 34 1 1 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 42 41 1 1 0 0 0 42 43 1 0 0 0 0 42 47 1 0 0 0 0 43 44 1 0 0 0 0 43 57 1 6 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 54 1 1 0 0 0 45 36 1 6 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 53 1 6 0 0 0 49 50 1 0 0 0 0 49 52 1 1 0 0 0 50 51 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 59 58 1 1 0 0 0 58 68 1 0 0 0 0 59 60 1 0 0 0 0 59 64 1 0 0 0 0 60 61 1 0 0 0 0 60 34 1 6 0 0 0 61 62 1 0 0 0 0 61 67 1 1 0 0 0 62 63 1 0 0 0 0 62 66 1 6 0 0 0 63 64 1 0 0 0 0 63 65 1 1 0 0 0 69 65 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 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 71 86 1 1 0 0 0 70 87 1 6 0 0 0 88 85 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 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112 87 1 0 0 0 0 112113 2 0 0 0 0 114 89 1 0 0 0 0 M END > BMDB0011887 > bmdb > CCCCCCCCCCCCCCCCCCCCCCCCC(=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]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)[C@H](O)CCCCCCCCCCCCCCC > InChI=1S/C81H148N2O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-61(94)83-53(54(91)40-38-36-34-32-30-28-18-16-14-12-10-8-6-2)49-105-77-69(101)67(99)72(59(47-87)108-77)111-79-70(102)75(114-81(80(103)104)43-55(92)62(82-51(4)90)74(113-81)63(95)56(93)44-84)73(60(48-88)109-79)112-76-52(42-50(3)89)71(65(97)58(46-86)106-76)110-78-68(100)66(98)64(96)57(45-85)107-78/h52-60,62-79,84-88,91-93,95-102H,5-49H2,1-4H3,(H,82,90)(H,83,94)(H,103,104)/t52-,53+,54-,55+,56-,57-,58-,59-,60-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72-,73+,74?,75-,76+,77-,78+,79+,81+/m1/s1 > NSTGRSBQZBUCHF-PXIOBHTASA-N > C81H148N2O31 > 1646.0366 > 1645.006606028 > 31 > 186.16549014505165 > 0 > 19 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-pentacosanamidooctadecyl]oxy}-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}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.46 > 6.315653150000002 > -4.52 > 1 > 5 > -1 > 11.748133532689511 > 2.8201219707706384 > -3.648377556084525 > 528.5500000000002 > 409.0766 > 61 > 0 > 5.01e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-pentacosanamidooctadecyl]oxy}-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}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0011887 > Ganglioside GM1 (d18:0/25:0) $$$$