Mrv1652305221921132D 107110 0 0 1 0 999 V2000 23.5775 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -0.4125 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 22.1486 0.4125 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 21.4341 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 21.4341 1.6500 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 20.7197 2.0625 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 20.7197 2.8875 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 20.0052 3.3000 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 20.0052 4.1250 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 19.2907 4.5375 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 19.2907 5.3625 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 18.5762 5.7750 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 18.5762 6.6000 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 9.2881 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 7.8375 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 16.4328 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8618 7.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 15.6750 0.0000 C 0 0 2 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 14.2894 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2894 11.5500 0.0000 C 0 0 2 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 11.4315 16.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 16.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 14.0250 0.0000 C 0 0 1 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 15.0039 9.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8605 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7184 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8605 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2894 9.0750 0.0000 C 0 0 2 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 12.1460 14.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 15.6750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7184 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5749 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8605 13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 16.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 5.7750 0.0000 N 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 10.0026 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 16.9125 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 16.4328 4.5375 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 10.7171 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 17.7375 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 12.1460 11.9625 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 12.1460 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 12.3750 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 12.1460 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 16.0875 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 12.8605 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 4 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 18 1 0 0 0 0 21 19 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 4 0 0 0 29 27 1 0 0 0 0 30 28 2 0 0 0 0 31 29 1 0 0 0 0 37 3 1 4 0 0 0 38 36 1 0 0 0 0 39 30 1 0 0 0 0 39 38 1 0 0 0 0 40 32 1 6 0 0 0 41 33 1 6 0 0 0 42 34 1 6 0 0 0 43 35 1 1 0 0 0 44 31 1 0 0 0 0 46 40 1 0 0 0 0 47 41 1 0 0 0 0 48 45 1 0 0 0 0 48 46 1 0 0 0 0 51 49 1 0 0 0 0 52 50 1 0 0 0 0 54 42 1 0 0 0 0 54 49 1 0 0 0 0 55 43 1 0 0 0 0 55 50 1 0 0 0 0 56 47 1 0 0 0 0 56 53 1 0 0 0 0 57 45 1 0 0 0 0 58 51 1 0 0 0 0 59 52 1 0 0 0 0 60 53 1 0 0 0 0 61 37 2 0 0 0 0 45 61 1 1 0 0 0 38 62 1 6 0 0 0 62 44 2 0 0 0 0 63 32 1 0 0 0 0 64 33 1 0 0 0 0 65 34 1 0 0 0 0 66 35 1 0 0 0 0 67 37 1 0 0 0 0 39 68 1 1 0 0 0 44 69 1 4 0 0 0 46 70 1 6 0 0 0 47 71 1 6 0 0 0 48 72 1 1 0 0 0 49 73 1 6 0 0 0 50 74 1 1 0 0 0 75 51 1 0 0 0 0 52 76 1 6 0 0 0 53 77 1 1 0 0 0 78 36 1 0 0 0 0 58 78 1 6 0 0 0 79 40 1 0 0 0 0 79 57 1 0 0 0 0 80 41 1 0 0 0 0 80 60 1 0 0 0 0 81 42 1 0 0 0 0 81 58 1 0 0 0 0 82 43 1 0 0 0 0 82 59 1 0 0 0 0 54 83 1 6 0 0 0 59 83 1 1 0 0 0 55 84 1 6 0 0 0 60 84 1 1 0 0 0 56 85 1 1 0 0 0 57 85 1 6 0 0 0 38 86 1 6 0 0 0 39 87 1 1 0 0 0 40 88 1 1 0 0 0 41 89 1 1 0 0 0 42 90 1 1 0 0 0 43 91 1 6 0 0 0 45 92 1 6 0 0 0 46 93 1 1 0 0 0 47 94 1 1 0 0 0 48 95 1 1 0 0 0 49 96 1 1 0 0 0 50 97 1 6 0 0 0 98 51 1 0 0 0 0 52 99 1 1 0 0 0 53100 1 6 0 0 0 54101 1 6 0 0 0 55102 1 6 0 0 0 56103 1 1 0 0 0 57104 1 1 0 0 0 58105 1 1 0 0 0 59106 1 6 0 0 0 60107 1 6 0 0 0 M END > NP0087321 > NP-MRD > [H][C@@](O)(C=CCCCCCCCCCCCCC)[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@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)C1([H])O)N=C(O)CCCCCCCCCCCCCCC > InChI=1S/C60H110N2O23/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(68)38(62-44(69)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-78-58-51(75)49(73)54(42(34-65)81-58)83-59-52(76)50(74)55(43(35-66)82-59)84-60-53(77)56(47(71)41(33-64)80-60)85-57-45(61-37(3)67)48(72)46(70)40(32-63)79-57/h28,30,38-43,45-60,63-66,68,70-77H,4-27,29,31-36H2,1-3H3,(H,61,67)(H,62,69)/t38-,39+,40+,41+,42+,43+,45+,46-,47-,48+,49+,50+,51?,52+,53+,54+,55-,56-,57-,58+,59-,60+/m0/s1 > BLRBAJXLYBVISP-XEGWKUMGSA-N > C60H110N2O23 > 1227.515 > 1226.749937836 > 25 > 195 > 137.41605042402796 > 0 > 15 > 0 > 0 > N-[(2S,3R)-1-{[(2R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexadecanimidic acid > 3.68 > 5.1331856213333324 > -4.43 > 1 > 4 > 0 > 5.998321155759319 > 5.35574840514092 > 2.599468057399675 > 402.01000000000016 > 307.57359999999966 > 43 > 0 > 4.56e-02 g/l > N-[(2S,3R)-1-{[(2R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexadecanimidic acid > 0 > NP0087321 > Tetrahexosylceramide (d18:1/16:0) $$$$