Mrv1572004261606152D 124127 0 0 1 0 999 V2000 10.0026 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0641 8.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1927 11.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6890 8.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3462 9.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.4354 7.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9106 10.6315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5015 8.7355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.2920 13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8631 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8631 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0065 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4409 9.9995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8631 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7836 9.5108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.2920 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5775 14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.5775 9.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.2920 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.4341 10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8631 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.1486 11.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.2533 10.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8631 13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.2920 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.1486 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.7230 12.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.1587 9.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 14.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4068 7.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8159 9.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0981 10.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0318 8.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5961 9.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2533 12.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9106 12.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5355 10.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6284 9.8562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9712 9.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7230 10.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3139 8.8788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0502 9.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3361 10.1692 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 22 1 0 0 0 0 24 23 1 0 0 0 0 25 18 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 1 0 0 0 0 36 34 1 0 0 0 0 37 35 2 0 0 0 0 38 36 1 0 0 0 0 45 3 1 4 0 0 0 46 4 1 4 0 0 0 47 44 1 0 0 0 0 48 37 1 0 0 0 0 48 47 1 0 0 0 0 49 39 1 0 0 0 0 50 40 1 0 0 0 0 51 41 1 1 0 0 0 52 42 1 6 0 0 0 53 43 1 1 0 0 0 54 38 1 0 0 0 0 55 49 1 0 0 0 0 57 50 1 0 0 0 0 58 51 1 0 0 0 0 59 56 1 0 0 0 0 59 58 1 0 0 0 0 61 60 1 0 0 0 0 63 52 1 0 0 0 0 63 60 1 0 0 0 0 64 53 1 0 0 0 0 65 55 1 0 0 0 0 65 57 1 0 0 0 0 66 62 1 0 0 0 0 66 64 1 0 0 0 0 67 56 1 0 0 0 0 68 61 1 0 0 0 0 69 62 1 0 0 0 0 71 39 1 0 0 0 0 71 70 1 6 0 0 0 72 45 2 0 0 0 0 55 72 1 1 0 0 0 73 46 2 0 0 0 0 56 73 1 6 0 0 0 47 74 1 6 0 0 0 74 54 2 0 0 0 0 75 40 1 0 0 0 0 76 41 1 0 0 0 0 77 42 1 0 0 0 0 78 43 1 0 0 0 0 79 45 1 0 0 0 0 80 46 1 0 0 0 0 48 81 1 1 0 0 0 49 82 1 1 0 0 0 50 83 1 1 0 0 0 54 84 1 4 0 0 0 57 85 1 6 0 0 0 58 86 1 1 0 0 0 59 87 1 6 0 0 0 60 88 1 6 0 0 0 61 89 1 1 0 0 0 62 90 1 1 0 0 0 91 70 2 0 0 0 0 92 70 1 0 0 0 0 93 44 1 0 0 0 0 68 93 1 6 0 0 0 94 51 1 0 0 0 0 94 67 1 0 0 0 0 95 52 1 0 0 0 0 95 68 1 0 0 0 0 96 53 1 0 0 0 0 96 69 1 0 0 0 0 63 97 1 6 0 0 0 69 97 1 1 0 0 0 64 98 1 1 0 0 0 67 98 1 1 0 0 0 99 65 1 0 0 0 0 99 71 1 0 0 0 0 66100 1 1 0 0 0 71100 1 1 0 0 0 101 35 1 0 0 0 0 102 37 1 0 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 52108 1 1 0 0 0 53109 1 6 0 0 0 55110 1 1 0 0 0 56111 1 1 0 0 0 57112 1 1 0 0 0 58113 1 6 0 0 0 59114 1 6 0 0 0 60115 1 1 0 0 0 61116 1 6 0 0 0 62117 1 1 0 0 0 63118 1 6 0 0 0 64119 1 6 0 0 0 120 65 1 0 0 0 0 66121 1 6 0 0 0 67122 1 6 0 0 0 68123 1 1 0 0 0 69124 1 6 0 0 0 M END > CHEM035800 > 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)CCCCCCCCCCCCCCCCCCCCC > InChI=1S/C71H129N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(84)74-47(48(81)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-93-68-61(89)60(88)63(52(42-77)95-68)97-69-62(90)66(64(53(43-78)96-69)98-67-56(73-46(4)80)59(87)58(86)51(41-76)94-67)100-71(70(91)92)39-49(82)55(72-45(3)79)65(99-71)57(85)50(83)40-75/h35,37,47-53,55-69,75-78,81-83,85-90H,5-34,36,38-44H2,1-4H3,(H,72,79)(H,73,80)(H,74,84)(H,91,92)/b37-35-/t47-,48+,49-,50+,51+,52+,53+,55+,56+,57+,58-,59+,60+,61+,62+,63+,64-,65?,66+,67-,68+,69-,71-/m0/s1 > RYNUUTYLKCXBJV-PTJGOOAJSA-N > C71H129N3O26 > 1440.808 > 1439.886431286 > 29 > 229 > 161.85272546106046 > 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-hydroxydocosylidene)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 > 4.04 > 7.351515587750335 > -4.80 > 1 > 4 > -1 > 5.112727536318108 > 3.0173193018539797 > 2.4704918919817116 > 471.9000000000002 > 363.55929999999967 > 53 > 0 > 2.27e-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-hydroxydocosylidene)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 (d18:1/22:0) $$$$