Mrv1652305221921102D 99101 0 0 1 0 999 V2000 -10.0026 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 10.7250 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 -6.4302 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 11.5500 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 -2.1434 11.9625 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 -6.4302 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 14.0250 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 -4.2868 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 11.9625 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 -0.0000 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 11.9625 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 2.8579 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 15.2625 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 9.2881 11.9625 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 12.8605 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 14.4375 0.0000 C 0 0 2 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 12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8605 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8605 13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 13.2000 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 6.4302 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 13.2000 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 12.1460 11.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 13.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 12.7875 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 10.7171 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 15.2625 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 11.4315 14.0250 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 8.5737 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 12.3750 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 7.1447 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 12.3750 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 12.1460 13.6125 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 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 12.3750 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 9.2881 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 11.4315 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 12.3750 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 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 19 20 1 4 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 4 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 75 56 1 0 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 45 83 1 6 0 0 0 46 84 1 1 0 0 0 47 85 1 1 0 0 0 48 86 1 1 0 0 0 49 87 1 6 0 0 0 51 88 1 6 0 0 0 52 89 1 1 0 0 0 53 90 1 1 0 0 0 54 91 1 1 0 0 0 55 92 1 6 0 0 0 93 56 1 0 0 0 0 57 94 1 1 0 0 0 58 95 1 6 0 0 0 59 96 1 6 0 0 0 60 97 1 1 0 0 0 61 98 1 1 0 0 0 62 99 1 6 0 0 0 M END > FDB023486 > foodb > [H][C@@](O)(C=CCCCCCCCCCCCCC)[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)C1([H])O)N=C(O)CCCCCCCCCCCCCC=CCCCCCCCC > 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)/t45-,46+,47+,48+,49+,51+,52-,53+,54+,55+,56?,57+,58-,59+,60-,61+,62-/m0/s1 > FTTSKPNEBSLOLQ-GCMKNAEBSA-N > C62H114N2O18 > 1175.5712 > 1174.806664854 > 20 > 196 > 139.39751299000324 > 0 > 12 > 0 > 0 > N-[(2S,3R)-1-{[(2R,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 > N-[(2S,3R)-1-{[(2R,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 > FDB023486 > Ganglioside GA2 (d18:1/24:1(15Z)) $$$$