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C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 18.9750 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 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 17.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 16.9125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0039 19.3875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 19.3875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 17.7375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 17.7375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7184 18.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7184 18.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 18.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8605 18.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 17.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1460 19.3875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8605 18.1500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0026 18.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2894 18.1500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 18.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 18.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0039 16.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 18.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 20.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 20.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 19.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 19.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 17.7375 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 13.5749 19.3875 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 12.1460 20.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 19.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 17.7375 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 7.1447 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 18.5625 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 12.8605 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 19.8000 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 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 17 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 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 2 0 0 0 0 39 37 1 0 0 0 0 44 3 1 4 0 0 0 45 43 1 0 0 0 0 46 38 1 0 0 0 0 46 45 1 0 0 0 0 47 40 1 6 0 0 0 48 41 1 6 0 0 0 49 42 1 1 0 0 0 50 39 1 0 0 0 0 52 47 1 0 0 0 0 53 51 1 0 0 0 0 53 52 1 0 0 0 0 56 54 1 0 0 0 0 57 55 1 0 0 0 0 58 49 1 0 0 0 0 58 55 1 0 0 0 0 59 48 1 0 0 0 0 59 54 1 0 0 0 0 60 51 1 0 0 0 0 61 56 1 0 0 0 0 62 57 1 0 0 0 0 63 44 2 0 0 0 0 51 63 1 1 0 0 0 45 64 1 6 0 0 0 64 50 2 0 0 0 0 65 40 1 0 0 0 0 66 41 1 0 0 0 0 67 42 1 0 0 0 0 68 44 1 0 0 0 0 46 69 1 1 0 0 0 50 70 1 4 0 0 0 52 71 1 6 0 0 0 53 72 1 1 0 0 0 54 73 1 6 0 0 0 55 74 1 1 0 0 0 56 75 1 6 0 0 0 57 76 1 6 0 0 0 77 43 1 0 0 0 0 61 77 1 6 0 0 0 78 47 1 0 0 0 0 78 60 1 0 0 0 0 79 48 1 0 0 0 0 79 61 1 0 0 0 0 80 49 1 0 0 0 0 80 62 1 0 0 0 0 58 81 1 6 0 0 0 60 81 1 6 0 0 0 59 82 1 6 0 0 0 62 82 1 1 0 0 0 83 36 1 0 0 0 0 84 38 1 0 0 0 0 45 85 1 6 0 0 0 46 86 1 1 0 0 0 47 87 1 1 0 0 0 48 88 1 1 0 0 0 49 89 1 6 0 0 0 51 90 1 6 0 0 0 52 91 1 1 0 0 0 53 92 1 1 0 0 0 54 93 1 1 0 0 0 55 94 1 6 0 0 0 56 95 1 1 0 0 0 57 96 1 1 0 0 0 58 97 1 6 0 0 0 59 98 1 6 0 0 0 60 99 1 1 0 0 0 61100 1 1 0 0 0 62101 1 6 0 0 0 M END > BMDB0004897 > 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])(O)[C@@]2([H])O)[C@]([H])(O)[C@]1([H])O)N=C(O)CCCCCCCCCCCCCCCCCCCCCCC > InChI=1S/C62H116N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-50(70)64-45(46(69)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)43-77-61-56(75)54(73)59(48(41-66)79-61)82-62-57(76)55(74)58(49(42-67)80-62)81-60-51(63-44(3)68)53(72)52(71)47(40-65)78-60/h36,38,45-49,51-62,65-67,69,71-76H,4-35,37,39-43H2,1-3H3,(H,63,68)(H,64,70)/b38-36+/t45-,46+,47+,48+,49+,51+,52-,53+,54+,55+,56-,57+,58-,59+,60-,61+,62-/m0/s1 > XHRLJIMJGVPKKZ-FQXDPERGSA-N > C62H116N2O18 > 1177.606 > 1176.822314903 > 20 > 198 > 140.36481525941963 > 0 > 12 > 0 > 0 > N-[(2S,3R,4E)-1-{[(2R,3S,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-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]tetracosanimidic acid > 6.18 > 10.460570587000003 > -5.08 > 1 > 3 > 0 > 6.017377972785326 > 5.3890191894421156 > 2.599524354210637 > 322.86000000000007 > 311.9682999999998 > 48 > 0 > 9.79e-03 g/l > N-[(2S,3R,4E)-1-{[(2R,3S,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-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]tetracosanimidic acid > 0 > BMDB0004897 > Ganglioside GA2 (d18:1/24:0) > Asialo GM2; Bissulfogangliotetraosylceramide; G(A2) Ganglioside; GA2; GA2 Ganglioside; GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer; Ganglio-N-triaosylceramide; Gangliotriosylceramide; Glycolipid G $$$$