Mrv1572004261605552D 105108 0 0 1 0 999 V2000 2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 6.1875 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 15.7184 9.0750 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 10.0026 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 16.0875 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 6.4302 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7171 7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 16.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 17.3250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 14.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 17.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 17.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 16.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 15.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 18.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 10.7250 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 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 13 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 2 0 0 0 0 27 25 1 0 0 0 0 33 3 1 4 0 0 0 34 32 1 0 0 0 0 35 26 1 0 0 0 0 35 34 1 0 0 0 0 36 28 1 6 0 0 0 37 29 1 6 0 0 0 38 30 1 6 0 0 0 39 31 1 1 0 0 0 40 27 1 0 0 0 0 42 36 1 0 0 0 0 43 37 1 0 0 0 0 44 42 1 0 0 0 0 47 44 1 0 0 0 0 48 45 1 0 0 0 0 49 46 1 0 0 0 0 50 39 1 0 0 0 0 50 46 1 0 0 0 0 51 38 1 0 0 0 0 51 45 1 0 0 0 0 52 41 1 0 0 0 0 52 43 1 0 0 0 0 53 41 1 0 0 0 0 54 48 1 0 0 0 0 55 47 1 0 0 0 0 56 49 1 0 0 0 0 57 33 2 0 0 0 0 41 57 1 1 0 0 0 34 58 1 1 0 0 0 58 40 2 0 0 0 0 59 28 1 0 0 0 0 60 29 1 0 0 0 0 61 30 1 0 0 0 0 62 31 1 0 0 0 0 63 33 1 0 0 0 0 35 64 1 1 0 0 0 40 65 1 4 0 0 0 42 66 1 6 0 0 0 43 67 1 6 0 0 0 44 68 1 1 0 0 0 45 69 1 6 0 0 0 46 70 1 1 0 0 0 47 71 1 1 0 0 0 72 48 1 0 0 0 0 49 73 1 6 0 0 0 74 32 1 0 0 0 0 54 74 1 6 0 0 0 75 37 1 0 0 0 0 75 53 1 0 0 0 0 76 36 1 0 0 0 0 76 55 1 0 0 0 0 77 38 1 0 0 0 0 77 54 1 0 0 0 0 78 39 1 0 0 0 0 78 56 1 0 0 0 0 50 79 1 6 0 0 0 53 79 1 6 0 0 0 51 80 1 6 0 0 0 56 80 1 1 0 0 0 52 81 1 1 0 0 0 55 81 1 6 0 0 0 82 24 1 0 0 0 0 83 26 1 0 0 0 0 34 84 1 1 0 0 0 35 85 1 6 0 0 0 36 86 1 1 0 0 0 37 87 1 1 0 0 0 38 88 1 1 0 0 0 39 89 1 6 0 0 0 41 90 1 6 0 0 0 42 91 1 1 0 0 0 43 92 1 1 0 0 0 44 93 1 1 0 0 0 45 94 1 1 0 0 0 46 95 1 6 0 0 0 47 96 1 6 0 0 0 97 48 1 0 0 0 0 49 98 1 1 0 0 0 50 99 1 6 0 0 0 51100 1 6 0 0 0 52101 1 1 0 0 0 53102 1 1 0 0 0 54103 1 1 0 0 0 55104 1 1 0 0 0 56105 1 6 0 0 0 M END > CHEM035771 > 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@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@@]3([H])N=C(C)O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)C1([H])O)N=C(O)CCCCCCCCCCC > InChI=1S/C56H102N2O23/c1-4-6-8-10-12-14-15-16-17-19-20-22-24-26-35(64)34(58-40(65)27-25-23-21-18-13-11-9-7-5-2)32-74-54-48(72)45(69)51(38(30-61)77-54)80-56-49(73)46(70)50(39(31-62)78-56)79-53-41(57-33(3)63)52(43(67)37(29-60)75-53)81-55-47(71)44(68)42(66)36(28-59)76-55/h24,26,34-39,41-56,59-62,64,66-73H,4-23,25,27-32H2,1-3H3,(H,57,63)(H,58,65)/b26-24-/t34-,35+,36+,37+,38+,39+,41+,42-,43-,44-,45+,46+,47+,48?,49+,50-,51+,52+,53-,54+,55-,56-/m0/s1 > AJJQXLLQPWSINS-NTOBUUTOSA-N > C56H102N2O23 > 1171.423 > 1170.687337552 > 25 > 183 > 127.77023658471626 > 0 > 15 > 0 > 0 > N-[(2S,3R,4Z)-1-{[(2R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]dodecanimidic acid > 2.73 > 3.354910961333336 > -4.17 > 1 > 4 > 0 > 5.990200249896497 > 5.340273207301001 > 2.5994403632055416 > 402.01000000000016 > 289.1695999999999 > 39 > 0 > 7.85e-02 g/l > N-[(2S,3R,4Z)-1-{[(2R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]dodecanimidic acid > 0 > Ganglioside GA1 (d18:1/12:0) $$$$