Mrv1652305221921102D 111114 0 0 1 0 999 V2000 -9.2881 16.9125 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 12.8605 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 16.5000 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 -7.8592 16.9125 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 -7.1447 16.5000 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 -6.4302 16.9125 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 -5.7158 16.5000 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 -5.0013 16.9125 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 -4.2868 16.5000 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 -3.5724 16.9125 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 16.9125 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 -0.0000 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 16.9125 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 -0.0000 16.5000 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 0.7145 16.9125 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 1.4289 16.5000 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 2.1434 16.9125 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 16.5000 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 16.9125 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 13.5749 17.7375 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 10.7171 14.4375 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 12.8605 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 15.2625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2894 13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5749 16.9125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 16.9125 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 4.2868 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0039 12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2894 16.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7184 13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 15.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 16.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7184 14.0250 0.0000 C 0 0 2 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 10.7171 16.9125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 15.6750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 16.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2894 15.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8605 15.6750 0.0000 C 0 0 1 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 15.0039 14.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0026 16.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5749 14.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 15.6750 0.0000 N 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 12.8605 18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 14.4375 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 5.0013 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 12.7875 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 12.1460 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 14.4375 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 10.7171 17.7375 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 12.8605 16.5000 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 7.1447 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 15.6750 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 9.2881 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 12.3750 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 14.8500 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 15.7184 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 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 12.1460 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 13.6125 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 17.3250 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 7.8592 16.0875 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 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 15.7184 14.8500 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 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 17 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 1 4 0 0 0 33 31 1 0 0 0 0 34 32 2 0 0 0 0 35 33 1 0 0 0 0 41 3 1 4 0 0 0 42 40 1 0 0 0 0 43 34 1 0 0 0 0 43 42 1 0 0 0 0 44 36 1 1 0 0 0 45 37 1 6 0 0 0 46 38 1 6 0 0 0 47 39 1 1 0 0 0 48 35 1 0 0 0 0 50 44 1 0 0 0 0 51 45 1 0 0 0 0 52 50 1 0 0 0 0 55 52 1 0 0 0 0 56 53 1 0 0 0 0 57 54 1 0 0 0 0 58 47 1 0 0 0 0 58 54 1 0 0 0 0 59 46 1 0 0 0 0 59 53 1 0 0 0 0 60 49 1 0 0 0 0 60 51 1 0 0 0 0 61 49 1 0 0 0 0 62 56 1 0 0 0 0 63 55 1 0 0 0 0 64 57 1 0 0 0 0 65 41 2 0 0 0 0 49 65 1 1 0 0 0 42 66 1 6 0 0 0 66 48 2 0 0 0 0 67 36 1 0 0 0 0 68 37 1 0 0 0 0 69 38 1 0 0 0 0 70 39 1 0 0 0 0 71 41 1 0 0 0 0 43 72 1 1 0 0 0 48 73 1 4 0 0 0 50 74 1 1 0 0 0 51 75 1 6 0 0 0 52 76 1 6 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 56 1 0 0 0 0 57 81 1 6 0 0 0 82 40 1 0 0 0 0 62 82 1 6 0 0 0 83 45 1 0 0 0 0 83 61 1 0 0 0 0 84 44 1 0 0 0 0 84 63 1 0 0 0 0 85 46 1 0 0 0 0 85 62 1 0 0 0 0 86 47 1 0 0 0 0 86 64 1 0 0 0 0 58 87 1 6 0 0 0 61 87 1 6 0 0 0 59 88 1 6 0 0 0 64 88 1 1 0 0 0 60 89 1 1 0 0 0 63 89 1 1 0 0 0 42 90 1 6 0 0 0 43 91 1 1 0 0 0 44 92 1 6 0 0 0 45 93 1 1 0 0 0 46 94 1 1 0 0 0 47 95 1 6 0 0 0 49 96 1 6 0 0 0 50 97 1 6 0 0 0 51 98 1 1 0 0 0 52 99 1 6 0 0 0 53100 1 1 0 0 0 54101 1 6 0 0 0 55102 1 1 0 0 0 103 56 1 0 0 0 0 57104 1 1 0 0 0 58105 1 6 0 0 0 59106 1 6 0 0 0 60107 1 1 0 0 0 61108 1 1 0 0 0 62109 1 1 0 0 0 63110 1 6 0 0 0 64111 1 6 0 0 0 M END > FDB023495 > 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@]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)C1([H])O)N=C(O)CCCCCCCCCCCCCCCCCCC > InChI=1S/C64H118N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(73)66-42(43(72)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-82-62-56(80)53(77)59(46(38-69)85-62)88-64-57(81)54(78)58(47(39-70)86-64)87-61-49(65-41(3)71)60(51(75)45(37-68)83-61)89-63-55(79)52(76)50(74)44(36-67)84-63/h32,34,42-47,49-64,67-70,72,74-81H,4-31,33,35-40H2,1-3H3,(H,65,71)(H,66,73)/t42-,43+,44+,45+,46+,47+,49+,50-,51-,52-,53+,54+,55+,56?,57+,58-,59+,60+,61-,62+,63-,64-/m0/s1 > PARSTZCBJLHNFB-MUFXJHLXSA-N > C64H118N2O23 > 1283.6213 > 1282.812538092 > 25 > 207 > 146.46517255737078 > 0 > 15 > 0 > 0 > N-[(2S,3R)-1-{[(2R,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]icosanimidic acid > 4.54 > 6.9114602813333335 > -4.65 > 1 > 4 > 0 > 5.990200249896497 > 5.340273207301001 > 2.5994403632055416 > 402.01000000000016 > 325.9775999999997 > 47 > 0 > 2.88e-02 g/l > N-[(2S,3R)-1-{[(2R,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]icosanimidic acid > 0 > FDB023495 > Ganglioside GA1 (d18:1/20:0) $$$$