Mrv1652310011601112D 105107 0 0 1 0 999 V2000 -10.0026 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 26.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7642 17.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 25.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 25.1625 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 24.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 23.9250 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 23.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 14.8500 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 -5.0013 15.2625 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 -4.2868 14.8500 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 14.8500 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 -1.4289 14.8500 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 5.7158 21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 14.8500 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 0.7145 15.2625 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 1.4289 14.8500 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 2.1434 15.2625 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 2.8579 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 18.5625 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 5.0013 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3874 15.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5484 18.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2339 17.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 16.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 17.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6696 16.1810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0787 18.0770 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 8.5737 14.8500 0.0000 C 0 0 2 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 14.1393 16.8130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7965 17.3017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 16.0875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 16.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 16.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3268 16.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 15.2625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 16.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 15.2625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8571 14.4873 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 14.4214 17.5882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 16.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7359 18.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5161 18.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4820 16.3243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8911 18.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9840 17.1585 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 10.0026 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 17.3250 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 14.6696 14.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3268 13.8553 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 10.7171 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0446 15.8945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 18.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9517 16.9563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2662 17.9337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6090 17.4450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2918 16.6491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6645 15.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 14.4375 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 13.8571 16.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7335 15.9770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 14.4375 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 21 1 0 0 0 0 23 22 1 0 0 0 0 24 17 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 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 2 0 0 0 0 37 35 1 0 0 0 0 43 3 1 4 0 0 0 44 42 1 0 0 0 0 45 36 1 0 0 0 0 45 44 1 0 0 0 0 46 38 1 0 0 0 0 47 39 1 0 0 0 0 48 40 1 1 0 0 0 49 41 1 1 0 0 0 50 37 1 0 0 0 0 51 46 1 0 0 0 0 52 47 1 0 0 0 0 53 48 1 0 0 0 0 55 54 1 0 0 0 0 57 49 1 0 0 0 0 57 54 1 0 0 0 0 58 51 1 0 0 0 0 58 52 1 0 0 0 0 59 53 1 0 0 0 0 59 56 1 0 0 0 0 60 55 1 0 0 0 0 61 56 1 0 0 0 0 63 38 1 0 0 0 0 63 62 1 6 0 0 0 64 43 2 0 0 0 0 51 64 1 6 0 0 0 44 65 1 1 0 0 0 65 50 2 0 0 0 0 66 39 1 0 0 0 0 67 40 1 0 0 0 0 68 41 1 0 0 0 0 69 43 1 0 0 0 0 45 70 1 6 0 0 0 46 71 1 1 0 0 0 47 72 1 6 0 0 0 50 73 1 4 0 0 0 52 74 1 6 0 0 0 53 75 1 6 0 0 0 54 76 1 1 0 0 0 55 77 1 1 0 0 0 56 78 1 1 0 0 0 79 62 2 0 0 0 0 80 62 1 0 0 0 0 81 42 1 0 0 0 0 60 81 1 1 0 0 0 82 48 1 0 0 0 0 82 61 1 0 0 0 0 83 49 1 0 0 0 0 83 60 1 0 0 0 0 57 84 1 1 0 0 0 61 84 1 6 0 0 0 85 58 1 0 0 0 0 85 63 1 0 0 0 0 59 86 1 1 0 0 0 63 86 1 1 0 0 0 87 34 1 0 0 0 0 88 36 1 0 0 0 0 44 89 1 1 0 0 0 45 90 1 6 0 0 0 46 91 1 6 0 0 0 47 92 1 6 0 0 0 48 93 1 1 0 0 0 49 94 1 6 0 0 0 51 95 1 1 0 0 0 52 96 1 1 0 0 0 53 97 1 1 0 0 0 54 98 1 6 0 0 0 55 99 1 6 0 0 0 56100 1 6 0 0 0 57101 1 1 0 0 0 102 58 1 0 0 0 0 59103 1 1 0 0 0 60104 1 6 0 0 0 61105 1 1 0 0 0 M END > BMDB0004847 > bmdb > [H]\C(CCCCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[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)N=C(O)CCCCCCCCCCCCCCCCCCCCC > InChI=1S/C63H116N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(73)65-44(45(70)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-81-60-55(77)54(76)57(49(41-68)83-60)84-61-56(78)59(53(75)48(40-67)82-61)86-63(62(79)80)38-46(71)51(64-43(3)69)58(85-63)52(74)47(72)39-66/h34,36,44-49,51-61,66-68,70-72,74-78H,4-33,35,37-42H2,1-3H3,(H,64,69)(H,65,73)(H,79,80)/b36-34+/t44-,45+,46-,47+,48+,49+,51+,52+,53-,54+,55-,56+,57+,58?,59-,60+,61-,63-/m0/s1 > KTKHFEPBOUGPQO-BYJJLQNNSA-N > C63H116N2O21 > 1237.614 > 1236.807058763 > 23 > 202 > 143.72501564205274 > 0 > 14 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxydocosylidene)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 > 4.96 > 8.631571811610915 > -4.79 > 1 > 3 > -1 > 5.349564611584274 > 3.0638042350267387 > 2.50895711689865 > 380.3900000000001 > 319.5229999999997 > 49 > 0 > 2.02e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxydocosylidene)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 > BMDB0004847 > Ganglioside GM3 (d18:1/22:0) > (N-Acetylneuraminyl)-D-galactosyl-D-glucosylceramide; (N-Acetylneuraminyl)-delta-galactosyl-delta-glucosylceramide; alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide; alpha-N-Acetylneuraminyl-2,3-beta-delta-galactosyl-1,4-beta-delta-glucosylceramide; Ganglioside GM3; Ganglioside M3; GLac1; GM3; Hematoside; N-Acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D-glucosylceramide; N-Acetylneuraminyl-2,3-alpha-delta-galactosyl-1,4-beta-delta-glucosylceramide; Neu5Ac-alpha2->3Gal-beta1->4Glc-beta1->1'Cer; Sialosyllactosylceramide $$$$