Mrv0541 02241202342D 82 84 0 0 1 0 999 V2000 6.2105 -13.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 -12.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7878 -13.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 -12.0294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3650 -11.6856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0377 -12.1632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7877 -11.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8650 -10.9981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1923 -10.5205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4423 -10.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7697 -10.3866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8469 -9.5652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1515 -9.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3762 -9.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5530 -9.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 -10.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6686 -11.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1463 -10.5907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0124 -12.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3129 -10.0693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9986 -12.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3283 -7.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7470 -7.8923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3408 -8.6104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7596 -9.3212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5845 -9.3139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9907 -8.5959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5720 -7.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9680 -8.6939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0711 -9.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5158 -8.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2700 -7.2689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1455 -7.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9705 -7.2650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3818 -7.9801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2068 -7.9816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6205 -7.2678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2092 -6.5527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3842 -6.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6230 -5.8389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4455 -7.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6180 -8.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7342 -6.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3409 -6.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0520 -5.8268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7698 -6.2333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4809 -5.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1988 -6.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9097 -5.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6277 -6.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3387 -5.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0566 -6.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7675 -5.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4856 -6.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1965 -5.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9145 -6.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6254 -5.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3434 -6.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0543 -5.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7722 -6.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7768 -7.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0450 -5.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4833 -5.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9064 -4.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1909 -5.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4775 -4.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7619 -5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0487 -4.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3330 -5.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6197 -4.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9052 -4.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1896 -5.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4763 -4.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7607 -5.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0474 -4.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3317 -5.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6184 -4.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9028 -5.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1895 -4.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4739 -5.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7605 -4.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7628 -3.7662 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 23 22 1 1 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 1 0 0 0 25 26 1 0 0 0 0 25 20 1 1 0 0 0 26 27 1 0 0 0 0 26 30 1 6 0 0 0 27 28 1 0 0 0 0 27 29 1 1 0 0 0 34 33 1 1 0 0 0 33 43 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 29 1 6 0 0 0 36 37 1 0 0 0 0 36 42 1 1 0 0 0 37 38 1 0 0 0 0 37 41 1 6 0 0 0 38 39 1 0 0 0 0 38 40 1 1 0 0 0 44 40 1 0 0 0 0 45 44 1 0 0 0 0 46 45 1 0 0 0 0 47 46 1 0 0 0 0 48 47 2 0 0 0 0 49 48 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 58 57 1 0 0 0 0 59 58 1 0 0 0 0 60 59 1 0 0 0 0 46 61 1 1 0 0 0 45 62 1 6 0 0 0 63 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 1 0 0 0 0 69 68 1 0 0 0 0 70 69 1 0 0 0 0 71 70 2 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 2 0 0 0 0 62 81 1 0 0 0 0 M END > BMDB0011929 > 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](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C/CCCCCC > InChI=1S/C59H106N2O21/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(69)61-40(41(66)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-77-56-51(73)50(72)53(45(37-64)79-56)80-57-52(74)55(49(71)44(36-63)78-57)82-59(58(75)76)34-42(67)47(60-39(3)65)54(81-59)48(70)43(68)35-62/h14,16,30,32,40-45,47-57,62-64,66-68,70-74H,4-13,15,17-29,31,33-38H2,1-3H3,(H,60,65)(H,61,69)(H,75,76)/b16-14-,32-30+/t40-,41+,42-,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54?,55-,56+,57-,59-/m0/s1 > JSZYPYTXNLIPMV-MORHDKTASA-N > C59H106N2O21 > 1179.4737 > 1178.728808464 > 21 > 133.7276772814909 > 0 > 14 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.98 > 5.448665578999998 > -4.72 > 1 > 3 > -1 > 11.86644871366673 > 2.8378647826445436 > -3.6326129507222547 > 373.40999999999997 > 301.19219999999996 > 44 > 0 > 2.25e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0011929 > Ganglioside GM3 (d18:1/18:1(11Z)) $$$$