Mrv1652310011601122D 103105 0 0 1 0 999 V2000 -10.8351 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3137 8.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4870 11.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0555 12.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6900 9.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4319 13.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9105 8.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6523 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 9.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0287 13.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5073 9.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2491 13.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8836 9.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6255 14.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1041 9.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8459 13.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4804 9.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2223 14.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4427 14.0101 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 -4.9105 12.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 11.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9750 11.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3514 12.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 11.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 9.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 12.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0772 10.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1686 12.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7023 9.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 12.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3259 10.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 12.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 10.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 12.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 10.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6378 12.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 10.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9279 15.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3151 14.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7451 12.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6001 12.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3310 12.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9764 11.8498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1323 11.0396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0838 15.0903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4710 14.0101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5892 12.9300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0410 12.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3956 13.4700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8633 14.8203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0192 14.0101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4065 12.9300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0569 14.2802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7828 12.3899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2774 14.5502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2128 13.4700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2505 13.7401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6160 13.7401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0033 12.6599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6537 14.0101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5515 12.6599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 12.1198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5515 16.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5355 15.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1215 11.5797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9547 12.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9119 10.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 13.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4870 15.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7988 13.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1860 12.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6806 14.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9387 11.5797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1215 15.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 12.1198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4601 14.5502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8473 13.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8096 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9924 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8742 14.2802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3782 15.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8191 14.5502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 11.5797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 9.6894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 11.5797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3528 11.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7074 15.6304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0946 14.5502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3687 12.6599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1751 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6429 14.5502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2397 14.2802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0301 13.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8365 14.0101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5624 12.1198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9010 15.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4333 13.7401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6269 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7719 12.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 11.8498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4978 14.8203 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 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 18 1 0 0 0 0 84 19 1 0 0 0 0 85 36 1 0 0 0 0 86 38 1 0 0 0 0 45 87 1 6 0 0 0 46 88 1 1 0 0 0 47 89 1 1 0 0 0 48 90 1 1 0 0 0 49 91 1 6 0 0 0 51 92 1 6 0 0 0 52 93 1 1 0 0 0 53 94 1 1 0 0 0 54 95 1 1 0 0 0 55 96 1 6 0 0 0 56 97 1 1 0 0 0 57 98 1 1 0 0 0 58 99 1 6 0 0 0 59100 1 6 0 0 0 60101 1 1 0 0 0 61102 1 1 0 0 0 62103 1 6 0 0 0 M END > BMDB0004894 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCCCC(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/C62H114N2O18/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/h18-19,36,38,45-49,51-62,65-67,69,71-76H,4-17,20-35,37,39-43H2,1-3H3,(H,63,68)(H,64,70)/b19-18-,38-36+/t45-,46+,47+,48+,49+,51+,52-,53+,54+,55+,56-,57+,58-,59+,60-,61+,62-/m0/s1 > FTTSKPNEBSLOLQ-FGOLPUPCSA-N > C62H114N2O18 > 1175.59 > 1174.806664839 > 20 > 196 > 138.55548706209117 > 0 > 12 > 0 > 0 > (15Z)-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]tetracos-15-enimidic acid > 6.08 > 10.098648930333336 > -5.10 > 1 > 3 > 0 > 6.017377972785326 > 5.3890191894421156 > 2.599524354210637 > 322.86000000000007 > 313.0848999999998 > 47 > 0 > 9.39e-03 g/l > (15Z)-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]tetracos-15-enimidic acid > 0 > BMDB0004894 > Ganglioside GA2 (d18:1/24:1(15Z)) > 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(d18:1/24:1; Ganglio-N-triaosylceramide; Gangliotriosylceramide; Glycolipid G $$$$