Mrv1652310011601122D 105107 0 0 1 0 999 V2000 -11.4315 13.2000 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 13.5749 11.9625 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 -5.7158 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 13.2000 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 -9.2881 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 13.2000 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 -7.8592 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 13.2000 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 -7.1447 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 15.6750 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 -4.2868 15.6750 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 -2.8579 15.6750 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 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 13.2000 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 0.7145 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 13.2000 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 2.1434 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 13.2000 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 3.5724 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 15.6750 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 7.1447 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8605 15.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 15.6750 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 3.5724 15.2625 0.0000 C 0 0 0 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 13.5749 15.2625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5749 14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 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 10.0026 15.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 14.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 15.2625 0.0000 C 0 0 2 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 6.4302 14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 15.2625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8605 13.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 14.4375 0.0000 N 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 6.4302 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 13.2000 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 4.2868 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 16.5000 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 12.1460 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 15.2625 0.0000 O 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 11.4315 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 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 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 14.8500 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 8.5737 14.8500 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 7.8592 13.6125 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 10.0026 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 14.8500 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 6.4302 13.6125 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 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 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 26 1 0 0 0 0 28 17 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 1 0 0 0 0 40 38 2 0 0 0 0 41 39 1 0 0 0 0 46 3 1 4 0 0 0 47 45 1 0 0 0 0 48 40 1 0 0 0 0 48 47 1 0 0 0 0 49 42 1 6 0 0 0 50 43 1 6 0 0 0 51 44 1 1 0 0 0 52 41 1 0 0 0 0 54 49 1 0 0 0 0 55 53 1 0 0 0 0 55 54 1 0 0 0 0 58 56 1 0 0 0 0 59 57 1 0 0 0 0 60 51 1 0 0 0 0 60 57 1 0 0 0 0 61 50 1 0 0 0 0 61 56 1 0 0 0 0 62 53 1 0 0 0 0 63 58 1 0 0 0 0 64 59 1 0 0 0 0 65 46 2 0 0 0 0 53 65 1 1 0 0 0 47 66 1 6 0 0 0 66 52 2 0 0 0 0 67 42 1 0 0 0 0 68 43 1 0 0 0 0 69 44 1 0 0 0 0 70 46 1 0 0 0 0 48 71 1 1 0 0 0 52 72 1 4 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 1 0 0 0 58 77 1 6 0 0 0 59 78 1 6 0 0 0 79 45 1 0 0 0 0 63 79 1 6 0 0 0 80 49 1 0 0 0 0 80 62 1 0 0 0 0 81 50 1 0 0 0 0 81 63 1 0 0 0 0 82 51 1 0 0 0 0 82 64 1 0 0 0 0 60 83 1 6 0 0 0 62 83 1 6 0 0 0 61 84 1 6 0 0 0 64 84 1 1 0 0 0 85 18 1 0 0 0 0 86 19 1 0 0 0 0 87 38 1 0 0 0 0 88 40 1 0 0 0 0 47 89 1 6 0 0 0 48 90 1 1 0 0 0 49 91 1 1 0 0 0 50 92 1 1 0 0 0 51 93 1 6 0 0 0 53 94 1 6 0 0 0 54 95 1 1 0 0 0 55 96 1 1 0 0 0 56 97 1 1 0 0 0 57 98 1 6 0 0 0 58 99 1 1 0 0 0 59100 1 1 0 0 0 60101 1 6 0 0 0 61102 1 6 0 0 0 62103 1 1 0 0 0 63104 1 1 0 0 0 64105 1 6 0 0 0 M END > BMDB0004895 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCCCCCC(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@@]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/C64H118N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-52(72)66-47(48(71)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)45-79-63-58(77)56(75)61(50(43-68)81-63)84-64-59(78)57(76)60(51(44-69)82-64)83-62-53(65-46(3)70)55(74)54(73)49(42-67)80-62/h18-19,38,40,47-51,53-64,67-69,71,73-78H,4-17,20-37,39,41-45H2,1-3H3,(H,65,70)(H,66,72)/b19-18-,40-38+/t47-,48+,49+,50+,51+,53+,54-,55+,56+,57+,58-,59+,60-,61+,62-,63+,64-/m0/s1 > RLUQFQOWDXKFCR-VBJYJDRUSA-N > C64H118N2O18 > 1203.644 > 1202.837964968 > 20 > 202 > 142.95708275524117 > 0 > 12 > 0 > 0 > (17Z)-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]hexacos-17-enimidic acid > 6.37 > 10.987786260333337 > -5.17 > 1 > 3 > 0 > 6.017377972785326 > 5.3890191894421156 > 2.599524354210637 > 322.86000000000007 > 322.2868999999998 > 49 > 0 > 8.21e-03 g/l > (17Z)-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]hexacos-17-enimidic acid > 0 > BMDB0004895 > Ganglioside GA2 (d18:1/26:1(17Z)) > Asialo GM2; Bissulfogangliotetraosylceramide; G(A2) Ganglioside; GA2; GA2 Ganglioside; GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer; GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer(d18:1/26:1; Ganglio-N-triaosylceramide; Gangliotriosylceramide; Glycolipid G $$$$