Mrv1652308041623132D 121124 0 0 1 0 999 V2000 7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0429 10.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 0.4125 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 24.2920 0.8250 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 24.2920 1.6500 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 23.5775 2.0625 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 13.5749 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 2.8875 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 22.8631 3.3000 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 22.8631 4.1250 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 22.1486 4.5375 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 22.1486 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 21.4341 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 21.4341 6.6000 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 13.2928 11.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6072 12.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 7.8375 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 19.2907 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8554 10.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7197 7.0125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4803 11.0440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8894 12.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5762 13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1473 8.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1473 11.5500 0.0000 C 0 0 1 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 11.9500 11.6760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1473 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7019 13.0832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5762 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8618 14.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8618 9.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5762 9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7184 10.7250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1473 9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4328 11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2322 12.4512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7184 11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1473 13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5762 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4328 10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1052 12.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 11.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1375 11.5327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 14.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7948 12.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3857 10.1255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1981 10.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3591 13.5719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9840 13.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9177 12.4512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8231 13.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0446 12.5945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6678 10.9007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4197 12.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7625 11.8192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1716 13.7152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5143 13.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 9.9000 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 18 1 0 0 0 0 22 20 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 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 2 0 0 0 0 34 32 1 0 0 0 0 42 3 1 4 0 0 0 43 4 1 4 0 0 0 44 40 1 0 0 0 0 45 33 1 0 0 0 0 45 44 1 0 0 0 0 46 35 1 0 0 0 0 47 36 1 0 0 0 0 48 37 1 6 0 0 0 49 38 1 1 0 0 0 50 39 1 6 0 0 0 51 34 1 0 0 0 0 52 46 1 0 0 0 0 54 47 1 0 0 0 0 55 48 1 0 0 0 0 56 53 1 0 0 0 0 56 55 1 0 0 0 0 58 57 1 0 0 0 0 60 49 1 0 0 0 0 60 57 1 0 0 0 0 61 50 1 0 0 0 0 62 52 1 0 0 0 0 62 54 1 1 0 0 0 63 59 1 0 0 0 0 63 61 1 0 0 0 0 64 53 1 0 0 0 0 65 58 1 0 0 0 0 66 59 1 0 0 0 0 68 35 1 0 0 0 0 68 41 1 1 0 0 0 68 67 1 6 0 0 0 69 42 2 0 0 0 0 52 69 1 1 0 0 0 70 43 2 0 0 0 0 53 70 1 1 0 0 0 44 71 1 1 0 0 0 71 51 2 0 0 0 0 72 36 1 0 0 0 0 73 37 1 0 0 0 0 74 38 1 0 0 0 0 75 39 1 0 0 0 0 76 42 1 0 0 0 0 77 43 1 0 0 0 0 45 78 1 6 0 0 0 46 79 1 1 0 0 0 47 80 1 1 0 0 0 51 81 1 4 0 0 0 54 82 1 6 0 0 0 55 83 1 6 0 0 0 56 84 1 1 0 0 0 57 85 1 1 0 0 0 58 86 1 6 0 0 0 59 87 1 1 0 0 0 88 67 2 0 0 0 0 89 67 1 0 0 0 0 90 40 1 0 0 0 0 65 90 1 6 0 0 0 91 41 1 0 0 0 0 63 91 1 1 0 0 0 92 48 1 0 0 0 0 92 64 1 0 0 0 0 93 49 1 0 0 0 0 93 65 1 0 0 0 0 94 50 1 0 0 0 0 94 66 1 0 0 0 0 60 95 1 1 0 0 0 66 95 1 6 0 0 0 61 96 1 6 0 0 0 64 96 1 6 0 0 0 97 62 1 0 0 0 0 97 68 1 0 0 0 0 98 31 1 0 0 0 0 99 33 1 0 0 0 0 44100 1 1 0 0 0 45101 1 6 0 0 0 46102 1 6 0 0 0 47103 1 1 0 0 0 48104 1 1 0 0 0 49105 1 6 0 0 0 50106 1 1 0 0 0 52107 1 1 0 0 0 53108 1 6 0 0 0 54109 1 1 0 0 0 55110 1 1 0 0 0 56111 1 1 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 1 0 0 0 62117 1 6 0 0 0 63118 1 1 0 0 0 64119 1 1 0 0 0 65120 1 1 0 0 0 66121 1 1 0 0 0 M END > BMDB0062122 > bmdb > [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])(OC[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)CCCCCCCCCCCCCCCCC > InChI=1S/C68H123N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-51(81)71-44(45(78)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-90-65-58(86)57(85)60(49(38-74)93-65)95-66-59(87)63(61(50(39-75)94-66)96-64-53(70-43(4)77)56(84)55(83)48(37-73)92-64)91-41-68(67(88)89)35-46(79)52(69-42(3)76)62(97-68)54(82)47(80)36-72/h31,33,44-50,52-66,72-75,78-80,82-87H,5-30,32,34-41H2,1-4H3,(H,69,76)(H,70,77)(H,71,81)(H,88,89)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,52+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63+,64-,65-,66-,68-/m1/s1 > USMMPBVNWHAJBE-YMEOXFOQSA-N > C68H123N3O26 > 1398.727 > 1397.839481093 > 29 > 220 > 155.083164921271 > 0 > 17 > 0 > 0 > (2R,4R,5S,6S)-2-({[(2S,3R,4S,5S,6R)-3-{[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-{[(2R,3S,4E)-3-hydroxy-2-[(1-hydroxyoctadecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}methyl)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.36 > 5.0232554063783486 > -4.66 > 1 > 4 > -1 > 5.203101686007762 > 3.3414237883375657 > 2.6127317465011175 > 471.9000000000002 > 350.28349999999966 > 50 > 0 > 3.08e-02 g/l > GM2 (ganglioside) > 0 > BMDB0062122 > Monosialoganglioside GM2 $$$$