Mrv1572004261606152D 122125 0 0 1 0 999 V2000 -12.1366 14.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9190 17.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7967 19.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4273 13.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4741 14.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1619 17.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4995 17.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0546 13.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7424 17.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2976 14.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0800 17.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6351 13.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3229 17.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8780 14.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6605 17.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2156 13.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9034 17.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4585 13.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3639 14.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6068 15.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9444 14.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 16.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1873 14.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4839 17.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5249 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 16.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 14.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0644 17.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 14.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 16.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 14.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 16.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 14.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 16.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0712 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3360 17.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7804 18.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9795 11.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 17.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1688 13.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 15.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9731 19.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6702 12.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5854 15.0931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9229 15.5849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8817 18.1587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4111 18.0113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7366 12.3067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6136 16.4044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2634 14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7336 13.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 18.1095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2507 12.9623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8654 17.3227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3990 11.8149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1561 12.1427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1814 15.0931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4244 14.7653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4527 16.0766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2761 15.9127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0205 14.7653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6890 17.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1151 15.5849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5883 13.4540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7619 15.2571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6956 15.7488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7575 16.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9668 16.7323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6039 18.7982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0078 13.2901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4907 14.2736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3260 19.4377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8849 11.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 17.7157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4117 13.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5188 20.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5756 11.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 15.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2510 18.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5876 17.9622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 13.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4962 16.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3044 10.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8185 11.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8439 14.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3297 13.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5473 16.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9489 15.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3568 17.0637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 14.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8312 13.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 16.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6010 14.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0332 16.2405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6829 14.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1433 16.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8722 15.9127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4497 17.7157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 16.7323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 15.9127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 16.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4274 18.8473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2347 18.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6419 11.4871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3707 16.7323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9258 13.9458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5125 17.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9131 12.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0419 17.2735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0614 11.3232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4936 12.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9385 15.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 14.2736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3580 15.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 15.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7775 15.0931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0425 16.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2097 16.4044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3453 13.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0648 16.4865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 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 18 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 2 0 0 0 0 36 34 1 0 0 0 0 43 3 1 4 0 0 0 44 4 1 4 0 0 0 45 42 1 0 0 0 0 46 35 1 0 0 0 0 46 45 1 0 0 0 0 47 37 1 0 0 0 0 48 38 1 0 0 0 0 49 39 1 1 0 0 0 50 40 1 6 0 0 0 51 41 1 1 0 0 0 52 36 1 0 0 0 0 53 47 1 0 0 0 0 55 48 1 0 0 0 0 56 49 1 0 0 0 0 57 54 1 0 0 0 0 57 56 1 0 0 0 0 59 58 1 0 0 0 0 61 50 1 0 0 0 0 61 58 1 0 0 0 0 62 51 1 0 0 0 0 63 53 1 0 0 0 0 63 55 1 0 0 0 0 64 60 1 0 0 0 0 64 62 1 0 0 0 0 65 54 1 0 0 0 0 66 59 1 0 0 0 0 67 60 1 0 0 0 0 69 37 1 0 0 0 0 69 68 1 6 0 0 0 70 43 2 0 0 0 0 53 70 1 1 0 0 0 71 44 2 0 0 0 0 54 71 1 6 0 0 0 45 72 1 1 0 0 0 72 52 2 0 0 0 0 73 38 1 0 0 0 0 74 39 1 0 0 0 0 75 40 1 0 0 0 0 76 41 1 0 0 0 0 77 43 1 0 0 0 0 78 44 1 0 0 0 0 46 79 1 6 0 0 0 47 80 1 1 0 0 0 48 81 1 1 0 0 0 52 82 1 4 0 0 0 55 83 1 6 0 0 0 56 84 1 1 0 0 0 57 85 1 6 0 0 0 58 86 1 6 0 0 0 59 87 1 1 0 0 0 60 88 1 1 0 0 0 89 68 2 0 0 0 0 90 68 1 0 0 0 0 91 42 1 0 0 0 0 66 91 1 6 0 0 0 92 49 1 0 0 0 0 92 65 1 0 0 0 0 93 50 1 0 0 0 0 93 66 1 0 0 0 0 94 51 1 0 0 0 0 94 67 1 0 0 0 0 61 95 1 6 0 0 0 67 95 1 1 0 0 0 62 96 1 1 0 0 0 65 96 1 1 0 0 0 97 63 1 0 0 0 0 97 69 1 0 0 0 0 64 98 1 1 0 0 0 69 98 1 1 0 0 0 99 33 1 0 0 0 0 100 35 1 0 0 0 0 45101 1 1 0 0 0 46102 1 1 0 0 0 47103 1 6 0 0 0 48104 1 1 0 0 0 49105 1 6 0 0 0 50106 1 1 0 0 0 51107 1 6 0 0 0 53108 1 1 0 0 0 54109 1 1 0 0 0 55110 1 1 0 0 0 56111 1 6 0 0 0 57112 1 6 0 0 0 58113 1 1 0 0 0 59114 1 6 0 0 0 60115 1 1 0 0 0 61116 1 6 0 0 0 62117 1 6 0 0 0 118 63 1 0 0 0 0 64119 1 6 0 0 0 65120 1 6 0 0 0 66121 1 1 0 0 0 67122 1 6 0 0 0 M END > CHEM035799 > chemdb > [H]\C(CCCCCCCCCCCCC)=C(/[H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])N=C(C)O)[C@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(O)CCCCCCCCCCCCCCCCCCC > InChI=1S/C69H125N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(82)72-45(46(79)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-91-66-59(87)58(86)61(50(40-75)93-66)95-67-60(88)64(62(51(41-76)94-67)96-65-54(71-44(4)78)57(85)56(84)49(39-74)92-65)98-69(68(89)90)37-47(80)53(70-43(3)77)63(97-69)55(83)48(81)38-73/h33,35,45-51,53-67,73-76,79-81,83-88H,5-32,34,36-42H2,1-4H3,(H,70,77)(H,71,78)(H,72,82)(H,89,90)/b35-33-/t45-,46+,47-,48+,49+,50+,51+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62-,63?,64+,65-,66+,67-,69-/m0/s1 > OBOZLYBYENZWAE-IUDKCOICSA-N > C69H125N3O26 > 1412.754 > 1411.855131157 > 29 > 223 > 157.98030475493195 > 0 > 17 > 0 > 0 > (2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxyicosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.72 > 6.462378257750335 > -4.73 > 1 > 4 > -1 > 5.112727536318108 > 3.0173193018539797 > 2.4704918919817116 > 471.9000000000002 > 354.35729999999967 > 51 > 0 > 2.64e-02 g/l > (2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxyicosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GM2 (d18:1/20:0) $$$$