Mrv1572004261621232D 116119 0 0 1 0 999 V2000 21.4341 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4605 22.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6157 21.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4264 19.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 18.1500 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 16.4328 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1783 21.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 19.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 13.6125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8032 21.5262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9567 19.2005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7184 18.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 16.9125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5749 18.5625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5211 20.7510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4328 19.3875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7692 19.3437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4328 18.5625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1460 16.9125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 16.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 19.3875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 17.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5749 19.3875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0514 20.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 19.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0039 19.3875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 15.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 18.5625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6763 21.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 21.0375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7086 20.6077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 13.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6140 19.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 17.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 21.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3658 21.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2729 22.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6746 18.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 19.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2995 18.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 17.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 19.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4888 21.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3941 22.4447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 18.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 19.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8638 20.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 20.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 20.2125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 12.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9908 21.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2389 19.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 17.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 17.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 18.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3335 20.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 18.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4870 18.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 18.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 17.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 16.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 18.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 16.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 20.2125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2649 19.3221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 20.2125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 20.2125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 15.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6157 19.1945 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 17 1 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 22 19 1 0 0 0 0 23 21 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 2 0 0 0 0 30 28 1 0 0 0 0 38 3 1 0 0 0 0 38 31 1 0 0 0 0 39 4 1 4 0 0 0 40 31 1 6 0 0 0 41 37 1 0 0 0 0 42 29 1 0 0 0 0 42 41 1 0 0 0 0 43 32 1 0 0 0 0 44 33 1 0 0 0 0 45 34 1 1 0 0 0 46 35 1 6 0 0 0 47 36 1 1 0 0 0 48 30 1 0 0 0 0 49 43 1 0 0 0 0 50 40 1 0 0 0 0 51 44 1 0 0 0 0 52 45 1 0 0 0 0 52 50 1 0 0 0 0 54 53 1 0 0 0 0 56 46 1 0 0 0 0 56 53 1 0 0 0 0 57 47 1 0 0 0 0 58 49 1 0 0 0 0 58 51 1 0 0 0 0 59 55 1 0 0 0 0 59 57 1 0 0 0 0 60 40 1 0 0 0 0 61 54 1 0 0 0 0 62 55 1 0 0 0 0 64 32 1 0 0 0 0 64 63 1 6 0 0 0 65 39 2 0 0 0 0 49 65 1 1 0 0 0 41 66 1 6 0 0 0 66 48 2 0 0 0 0 67 33 1 0 0 0 0 68 34 1 0 0 0 0 69 35 1 0 0 0 0 70 36 1 0 0 0 0 71 38 2 0 0 0 0 72 39 1 0 0 0 0 42 73 1 1 0 0 0 43 74 1 1 0 0 0 44 75 1 1 0 0 0 48 76 1 4 0 0 0 50 77 1 1 0 0 0 51 78 1 6 0 0 0 52 79 1 6 0 0 0 53 80 1 6 0 0 0 54 81 1 1 0 0 0 55 82 1 1 0 0 0 83 63 2 0 0 0 0 84 63 1 0 0 0 0 85 37 1 0 0 0 0 61 85 1 6 0 0 0 86 45 1 0 0 0 0 86 60 1 0 0 0 0 87 46 1 0 0 0 0 87 61 1 0 0 0 0 88 47 1 0 0 0 0 88 62 1 0 0 0 0 56 89 1 6 0 0 0 62 89 1 1 0 0 0 57 90 1 1 0 0 0 60 90 1 1 0 0 0 91 58 1 0 0 0 0 91 64 1 0 0 0 0 59 92 1 1 0 0 0 64 92 1 1 0 0 0 93 27 1 0 0 0 0 94 29 1 0 0 0 0 40 95 1 1 0 0 0 41 96 1 6 0 0 0 42 97 1 1 0 0 0 43 98 1 6 0 0 0 44 99 1 1 0 0 0 45100 1 6 0 0 0 46101 1 1 0 0 0 47102 1 6 0 0 0 49103 1 1 0 0 0 50104 1 6 0 0 0 51105 1 1 0 0 0 52106 1 6 0 0 0 53107 1 1 0 0 0 54108 1 6 0 0 0 55109 1 1 0 0 0 56110 1 6 0 0 0 57111 1 6 0 0 0 112 58 1 0 0 0 0 59113 1 6 0 0 0 60114 1 6 0 0 0 61115 1 1 0 0 0 62116 1 6 0 0 0 M END > CHEM040576 > 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])CC(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)CCCCCCCCCCCCC > InChI=1S/C64H114N2O26/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-42(73)41(66-48(76)30-28-26-24-22-19-16-14-12-10-8-6-2)37-85-61-54(81)53(80)56(46(35-69)87-61)89-62-55(82)59(57(47(36-70)88-62)90-60-40(31-38(3)71)50(77)52(79)45(34-68)86-60)92-64(63(83)84)32-43(74)49(65-39(4)72)58(91-64)51(78)44(75)33-67/h27,29,40-47,49-62,67-70,73-75,77-82H,5-26,28,30-37H2,1-4H3,(H,65,72)(H,66,76)(H,83,84)/b29-27-/t40-,41+,42-,43+,44-,45-,46-,47-,49-,50-,51-,52+,53-,54-,55-,56-,57+,58?,59-,60+,61-,62+,64+/m1/s1 > NMOXQSUGENJZRE-VWGRUXJZSA-N > C64H114N2O26 > 1327.604 > 1326.765981799 > 28 > 206 > 145.46512547361016 > 0 > 16 > 0 > 0 > (2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxytetradecylidene)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 > 2.58 > 4.029578503742847 > -4.38 > 1 > 4 > -1 > 5.349237509770265 > 3.0505968931575613 > 2.490716057556265 > 456.38000000000017 > 328.0582999999997 > 46 > 0 > 5.57e-02 g/l > (2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxytetradecylidene)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 (d18:1/14:0) $$$$