Mrv1652304032018352D 109111 0 0 1 0 999 V2000 -12.8605 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6208 13.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 9.9000 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 -7.8592 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 11.1375 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 -6.4302 11.1375 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 -5.0013 11.1375 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 -3.5724 11.1375 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 3.5724 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 17.3250 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 2.8579 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 16.0875 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 2.1434 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 14.8500 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 2.8579 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2440 11.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7477 14.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0905 14.0190 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 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5262 12.4685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9353 14.3645 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 6.4302 11.1375 0.0000 C 0 0 2 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 11.9959 13.1005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6531 13.5892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1834 12.9572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7137 10.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2780 13.8757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 12.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0299 15.2830 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 5.7158 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3727 14.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3386 12.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4050 14.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8406 13.4460 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 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5262 10.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1834 10.1428 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 8.5737 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9012 12.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 11.5500 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 3.5724 15.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8083 13.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4656 13.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7137 12.3252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1484 12.9366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5211 11.7333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3865 13.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5901 12.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 10.7250 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 45 3 1 4 0 0 0 46 44 1 0 0 0 0 47 38 1 0 0 0 0 47 46 1 0 0 0 0 48 40 1 0 0 0 0 49 41 1 0 0 0 0 50 42 1 1 0 0 0 51 43 1 1 0 0 0 52 39 1 0 0 0 0 53 48 1 0 0 0 0 54 49 1 0 0 0 0 55 50 1 0 0 0 0 57 56 1 0 0 0 0 59 51 1 0 0 0 0 59 56 1 0 0 0 0 60 53 1 0 0 0 0 60 54 1 1 0 0 0 61 55 1 0 0 0 0 61 58 1 0 0 0 0 62 57 1 0 0 0 0 63 58 1 0 0 0 0 65 40 1 0 0 0 0 65 64 1 6 0 0 0 66 45 2 0 0 0 0 53 66 1 1 0 0 0 46 67 1 1 0 0 0 67 52 2 0 0 0 0 68 41 1 0 0 0 0 69 42 1 0 0 0 0 70 43 1 0 0 0 0 71 45 1 0 0 0 0 47 72 1 6 0 0 0 48 73 1 1 0 0 0 49 74 1 1 0 0 0 52 75 1 4 0 0 0 54 76 1 6 0 0 0 55 77 1 6 0 0 0 56 78 1 1 0 0 0 57 79 1 6 0 0 0 58 80 1 1 0 0 0 81 64 2 0 0 0 0 82 64 1 0 0 0 0 83 44 1 0 0 0 0 62 83 1 1 0 0 0 84 50 1 0 0 0 0 84 63 1 0 0 0 0 85 51 1 0 0 0 0 85 62 1 0 0 0 0 59 86 1 1 0 0 0 63 86 1 6 0 0 0 87 60 1 0 0 0 0 87 65 1 0 0 0 0 61 88 1 1 0 0 0 65 88 1 1 0 0 0 89 18 1 0 0 0 0 90 19 1 0 0 0 0 91 36 1 0 0 0 0 92 38 1 0 0 0 0 46 93 1 1 0 0 0 47 94 1 6 0 0 0 48 95 1 6 0 0 0 49 96 1 1 0 0 0 50 97 1 1 0 0 0 51 98 1 6 0 0 0 53 99 1 1 0 0 0 54100 1 1 0 0 0 55101 1 1 0 0 0 56102 1 6 0 0 0 57103 1 1 0 0 0 58104 1 6 0 0 0 59105 1 1 0 0 0 60106 1 6 0 0 0 61107 1 1 0 0 0 62108 1 6 0 0 0 63109 1 1 0 0 0 M END > BMDB0062123 > 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@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)[C@@]([H])(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC > InChI=1S/C65H118N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(75)67-46(47(72)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-83-62-57(79)56(78)59(51(43-70)85-62)86-63-58(80)61(55(77)50(42-69)84-63)88-65(64(81)82)40-48(73)53(66-45(3)71)60(87-65)54(76)49(74)41-68/h18-19,36,38,46-51,53-63,68-70,72-74,76-80H,4-17,20-35,37,39-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/b19-18-,38-36+/t46-,47+,48-,49+,50+,51+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63-,65-/m0/s1 > PFJKOHUKELZMLE-VEUXDRLPSA-N > C65H118N2O21 > 1263.652 > 1262.822708828 > 23 > 206 > 146.68136847954696 > 0 > 14 > 0 > 0 > (2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(15Z)-1-hydroxytetracos-15-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 5.23 > 9.158787484944249 > -4.85 > 1 > 3 > -1 > 5.349564611584274 > 3.0638042350267387 > 2.50895711689865 > 380.3900000000001 > 329.84159999999974 > 50 > 0 > 1.77e-02 g/l > (2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(15Z)-1-hydroxytetracos-15-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0062123 > Monosialoganglioside GM3 $$$$