Mrv1572004261605372D 86 87 0 0 1 0 999 V2000 7.8592 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 2.8875 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 31.4367 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 2.8875 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 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 4.1250 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 19.2907 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 2.4750 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 26.4354 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.2920 7.4250 0.0000 C 0 0 2 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 21.4341 9.9000 0.0000 C 0 0 1 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 22.8631 7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8631 9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8631 6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.5775 7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5775 6.1875 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 23.5775 3.7125 0.0000 N 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 25.7210 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 4.9500 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 22.1486 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 7.8375 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 22.1486 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 9.4875 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 23.5775 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 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 17 2 0 0 0 0 19 18 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 24 1 0 0 0 0 26 25 1 0 0 0 0 27 16 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 1 0 0 0 0 38 36 1 0 0 0 0 39 37 2 0 0 0 0 40 38 1 0 0 0 0 44 43 1 0 0 0 0 45 39 1 0 0 0 0 45 44 1 0 0 0 0 46 41 1 6 0 0 0 47 42 1 1 0 0 0 48 40 1 0 0 0 0 49 46 1 0 0 0 0 50 49 1 0 0 0 0 52 50 1 0 0 0 0 53 51 1 0 0 0 0 54 47 1 0 0 0 0 54 51 1 0 0 0 0 55 53 1 0 0 0 0 56 52 1 0 0 0 0 57 44 1 4 0 0 0 57 48 2 0 0 0 0 58 41 1 0 0 0 0 59 42 1 0 0 0 0 60 45 1 0 0 0 0 61 48 1 0 0 0 0 49 62 1 6 0 0 0 50 63 1 6 0 0 0 51 64 1 1 0 0 0 52 65 1 6 0 0 0 53 66 1 6 0 0 0 67 43 1 0 0 0 0 55 67 1 1 0 0 0 68 46 1 0 0 0 0 68 56 1 0 0 0 0 69 47 1 0 0 0 0 69 55 1 0 0 0 0 54 70 1 6 0 0 0 56 70 1 1 0 0 0 71 17 1 0 0 0 0 72 18 1 0 0 0 0 73 37 1 0 0 0 0 74 39 1 0 0 0 0 75 44 1 0 0 0 0 76 45 1 0 0 0 0 46 77 1 1 0 0 0 47 78 1 6 0 0 0 49 79 1 1 0 0 0 50 80 1 1 0 0 0 51 81 1 6 0 0 0 52 82 1 6 0 0 0 53 83 1 1 0 0 0 54 84 1 6 0 0 0 55 85 1 6 0 0 0 56 86 1 6 0 0 0 M END > CHEM035721 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCCCC(O)=NC([H])(CO[C@]1([H])O[C@]([H])(CO)[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)C([H])(O)C(\[H])=C(\[H])CCCCCCCCCCCCC > InChI=1S/C56H105NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h17-18,37,39,44-47,49-56,58-60,62-66H,3-16,19-36,38,40-43H2,1-2H3,(H,57,61)/b18-17+,39-37-/t44?,45?,46-,47-,49+,50+,51-,52-,53-,54+,55-,56-/m1/s1 > ZUFRMROYCSRBIP-VLJMLKOBSA-N > C56H105NO13 > 1000.45 > 999.758592445 > 14 > 175 > 122.72826903954672 > 0 > 9 > 0 > 0 > (17E)-N-[(4Z)-1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacos-17-enimidic acid > 7.68 > 12.227052972666668 > -5.56 > 0 > 2 > 0 > 11.939338000391112 > 5.8112932365856915 > 2.59996375782802 > 231.34999999999994 > 278.2505999999999 > 45 > 0 > 2.77e-03 g/l > (17E)-N-[(4Z)-1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacos-17-enimidic acid > 0 > Galabiosylceramide (d18:1/26:1(17Z)) $$$$