Mrv1652310011601112D 107109 0 0 1 0 999 V2000 -10.7171 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 27.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4787 18.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 27.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 16.0875 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 -8.5737 16.5000 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 -7.8592 16.0875 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 -7.1447 16.5000 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 -6.4302 16.0875 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 -5.7158 16.5000 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 -5.0013 16.0875 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 -3.5724 16.0875 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 16.0875 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 -0.7145 16.0875 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 6.4302 22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 16.0875 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 1.4289 16.5000 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 2.1434 16.0875 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 2.8579 16.5000 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 3.5724 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 19.8000 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 5.7158 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1019 16.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2629 19.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 18.5625 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 7.1447 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9484 18.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 17.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 18.5625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3841 17.4185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7932 19.3145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 17.7375 0.0000 C 0 0 2 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 5.7158 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8538 18.0505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5110 18.5392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8605 17.3250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0026 17.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 17.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1460 16.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 16.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0413 17.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 16.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 17.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 16.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5716 15.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 16.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1359 18.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 17.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4504 19.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2306 19.7442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1965 17.5618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6056 19.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6985 18.3960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 17.7375 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 9.2881 18.5625 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 15.3841 15.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0413 15.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 17.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 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 13.7591 17.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 20.2125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6662 18.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9807 19.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 16.9125 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 14.3235 18.6825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0063 17.8866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3790 16.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 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 14.5716 17.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4480 17.2145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 18.1500 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 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 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 0 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 6 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 6 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 1 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 36 1 0 0 0 0 90 38 1 0 0 0 0 46 91 1 1 0 0 0 47 92 1 6 0 0 0 48 93 1 6 0 0 0 49 94 1 6 0 0 0 50 95 1 1 0 0 0 51 96 1 6 0 0 0 53 97 1 1 0 0 0 54 98 1 1 0 0 0 55 99 1 1 0 0 0 56100 1 6 0 0 0 57101 1 6 0 0 0 58102 1 6 0 0 0 59103 1 1 0 0 0 104 60 1 0 0 0 0 61105 1 1 0 0 0 62106 1 6 0 0 0 63107 1 1 0 0 0 M END > BMDB0004851 > 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)CCCCCCCCCCCCCCCCCCCCCCC > InChI=1S/C65H120N2O21/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/h36,38,46-51,53-63,68-70,72-74,76-80H,4-35,37,39-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/b38-36+/t46-,47+,48-,49+,50+,51+,53+,54+,55-,56+,57-,58+,59+,60?,61-,62+,63-,65-/m0/s1 > JUZJEIYRVNAPCT-WHHZGTRZSA-N > C65H120N2O21 > 1265.668 > 1264.838358892 > 23 > 208 > 147.96575848160626 > 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-hydroxytetracosylidene)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 > 5.29 > 9.520709141610912 > -4.85 > 1 > 3 > -1 > 5.349564611584274 > 3.0638042350267387 > 2.50895711689865 > 380.3900000000001 > 328.72499999999974 > 51 > 0 > 1.79e-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-hydroxytetracosylidene)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 > BMDB0004851 > Ganglioside GM3 (d18:1/24:0) > (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 $$$$