Mrv1572004261605552D 113116 0 0 1 0 999 V2000 -8.5737 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 19.8000 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 -7.1447 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 13.6125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0026 14.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 11.5500 0.0000 C 0 0 1 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 14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 14.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 14.0250 0.0000 N 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 8.5737 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 10.3125 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 11.1375 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 7.8592 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 3.5724 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 16.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 15.6750 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 7.1447 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 11.9625 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 7.8592 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 15.6750 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 3.5724 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 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 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 18 2 0 0 0 0 20 17 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 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 2 0 0 0 0 33 31 1 0 0 0 0 39 3 1 4 0 0 0 40 38 1 0 0 0 0 41 32 1 0 0 0 0 41 40 1 0 0 0 0 42 34 1 1 0 0 0 43 35 1 6 0 0 0 44 36 1 6 0 0 0 45 37 1 1 0 0 0 46 33 1 0 0 0 0 48 42 1 0 0 0 0 49 43 1 0 0 0 0 50 48 1 0 0 0 0 53 50 1 0 0 0 0 54 51 1 0 0 0 0 55 52 1 0 0 0 0 56 45 1 0 0 0 0 56 52 1 0 0 0 0 57 44 1 0 0 0 0 57 51 1 0 0 0 0 58 47 1 0 0 0 0 58 49 1 0 0 0 0 59 47 1 0 0 0 0 60 54 1 0 0 0 0 61 53 1 0 0 0 0 62 55 1 0 0 0 0 63 39 2 0 0 0 0 47 63 1 1 0 0 0 40 64 1 6 0 0 0 64 46 2 0 0 0 0 65 34 1 0 0 0 0 66 35 1 0 0 0 0 67 36 1 0 0 0 0 68 37 1 0 0 0 0 69 39 1 0 0 0 0 41 70 1 1 0 0 0 46 71 1 4 0 0 0 48 72 1 1 0 0 0 49 73 1 6 0 0 0 50 74 1 6 0 0 0 51 75 1 6 0 0 0 52 76 1 1 0 0 0 53 77 1 6 0 0 0 54 78 1 1 0 0 0 55 79 1 6 0 0 0 80 38 1 0 0 0 0 60 80 1 6 0 0 0 81 43 1 0 0 0 0 81 59 1 0 0 0 0 82 42 1 0 0 0 0 82 61 1 0 0 0 0 83 44 1 0 0 0 0 83 60 1 0 0 0 0 84 45 1 0 0 0 0 84 62 1 0 0 0 0 56 85 1 6 0 0 0 59 85 1 6 0 0 0 57 86 1 6 0 0 0 62 86 1 1 0 0 0 58 87 1 1 0 0 0 61 87 1 1 0 0 0 88 18 1 0 0 0 0 89 19 1 0 0 0 0 90 30 1 0 0 0 0 91 32 1 0 0 0 0 40 92 1 6 0 0 0 41 93 1 1 0 0 0 42 94 1 6 0 0 0 43 95 1 1 0 0 0 44 96 1 1 0 0 0 45 97 1 6 0 0 0 47 98 1 6 0 0 0 48 99 1 6 0 0 0 49100 1 1 0 0 0 50101 1 6 0 0 0 51102 1 1 0 0 0 52103 1 6 0 0 0 53104 1 1 0 0 0 54105 1 6 0 0 0 55106 1 1 0 0 0 56107 1 6 0 0 0 57108 1 6 0 0 0 58109 1 1 0 0 0 59110 1 1 0 0 0 60111 1 1 0 0 0 61112 1 6 0 0 0 62113 1 6 0 0 0 M END > CHEM035772 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(O)=N[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)[C@@]1([H])O)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC > InChI=1S/C62H112N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-54(78)51(75)57(44(36-67)83-60)86-62-55(79)52(76)56(45(37-68)84-62)85-59-47(63-39(3)69)58(49(73)43(35-66)81-59)87-61-53(77)50(74)48(72)42(34-65)82-61/h18-19,30,32,40-45,47-62,65-68,70,72-79H,4-17,20-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b19-18+,32-30+/t40-,41+,42+,43+,44+,45+,47+,48-,49-,50-,51+,52+,53+,54+,55+,56-,57+,58+,59-,60+,61-,62-/m0/s1 > BHHQVWLVSJTCBS-IOSRHEKWSA-N > C62H112N2O23 > 1253.569 > 1252.765587874 > 25 > 199 > 139.42358872707976 > 0 > 15 > 0 > 0 > (9E)-N-[(2S,3R,4E)-1-{[(2R,3R,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]octadec-9-enimidic acid > 4.06 > 5.660401294666666 > -4.59 > 1 > 4 > 0 > 5.995877506982941 > 5.343149584267641 > 2.6081910864017237 > 402.01000000000016 > 317.89219999999966 > 44 > 0 > 3.20e-02 g/l > (9E)-N-[(2S,3R,4E)-1-{[(2R,3R,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]octadec-9-enimidic acid > 0 > Ganglioside GA1 (d18:1/9Z-18:1) $$$$