Mrv0541 02241202242D 109113 0 0 1 0 999 V2000 5.5013 -7.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 -8.2302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1014 -8.8006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2975 -9.6019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0896 -9.8328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6855 -9.2623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4894 -8.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4775 -9.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2856 -10.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 -10.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 -8.5698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7093 -7.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2772 -6.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4733 -7.5509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8774 -8.1214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0735 -8.9227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8655 -9.1535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4615 -8.5830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2654 -7.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2535 -8.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0616 -9.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0853 -7.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4852 -6.5186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5173 -10.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7134 -11.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7769 -10.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9190 -7.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7022 -7.4573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8695 -8.2651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6528 -8.5242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2688 -7.9753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1015 -7.1675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3183 -6.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7175 -6.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0521 -8.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8201 -9.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7632 -6.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7543 -11.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2557 -12.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5756 -12.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4372 -12.1119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1173 -11.3514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6159 -10.6942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2959 -9.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4774 -9.8306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9788 -10.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2987 -11.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8001 -11.9056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9816 -11.8025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4662 -12.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7969 -13.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6906 -10.9964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1201 -12.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8291 -9.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3904 -8.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5298 -9.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 -10.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7466 -4.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4536 -5.3940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4391 -6.2188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1463 -6.6439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8679 -6.2439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8824 -5.4191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1753 -4.9941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6040 -5.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5749 -6.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1318 -7.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0250 -5.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3212 -5.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0330 -5.0097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7501 -5.4175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.4619 -5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1791 -5.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8908 -4.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6080 -5.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3198 -4.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0369 -5.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7486 -4.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4659 -5.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1776 -4.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8948 -5.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6065 -4.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3238 -5.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0354 -4.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7527 -5.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7556 -6.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0274 -4.1847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4645 -4.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3166 -4.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6041 -3.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8878 -4.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1752 -3.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4588 -4.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7462 -3.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0299 -4.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3173 -3.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6009 -4.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8883 -3.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1721 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4595 -3.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7431 -4.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0305 -3.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3142 -4.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6016 -3.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8852 -4.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1726 -3.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4563 -4.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7438 -3.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7475 -2.9505 0.0000 O 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 0 108 87 1 0 0 0 0 108109 2 0 0 0 0 M END > BMDB0011881 > bmdb > CCCCCCCCCCCCCCCCCCCC(=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/C76H138N2O31/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-56(89)78-48(49(86)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)44-100-72-64(96)62(94)67(54(42-82)103-72)106-74-65(97)70(109-76(75(98)99)38-50(87)57(77-46(4)85)69(108-76)58(90)51(88)39-79)68(55(43-83)104-74)107-71-47(37-45(3)84)66(60(92)53(41-81)101-71)105-73-63(95)61(93)59(91)52(40-80)102-73/h47-55,57-74,79-83,86-88,90-97H,5-44H2,1-4H3,(H,77,85)(H,78,89)(H,98,99)/t47-,48+,49-,50+,51-,52-,53-,54-,55-,57-,58-,59+,60+,61+,62-,63-,64-,65-,66-,67-,68+,69?,70-,71+,72-,73+,74+,76+/m1/s1 > VEJUBWNJMJQFNN-KFTCUWJOSA-N > C76H138N2O31 > 1575.9037 > 1574.928355708 > 31 > 175.39641173009232 > 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-icosanamidooctadecyl]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 > 2.55 > 4.092809824999997 > -4.09 > 1 > 5 > -1 > 11.748133532689511 > 2.8201219707706384 > -3.648377556084525 > 528.5500000000002 > 386.0716 > 56 > 0 > 1.27e-01 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-icosanamidooctadecyl]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 > BMDB0011881 > Ganglioside GM1 (d18:0/20:0) $$$$