Mrv1652310011601112D 111113 0 0 1 0 999 V2000 -13.5749 11.1375 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 14.3353 14.6245 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 6.4302 23.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 11.1375 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 -11.4315 11.5500 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 -10.7171 11.1375 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 -10.0026 11.5500 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 -9.2881 11.1375 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 -8.5737 11.5500 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 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 12.3750 0.0000 C 0 0 0 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 -5.7158 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 12.7875 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 -3.5724 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 12.7875 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 -1.4289 12.3750 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 -0.7145 12.7875 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 -0.0000 12.3750 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 0.7145 12.7875 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 1.4289 12.3750 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 2.1434 12.7875 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 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9585 12.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4622 15.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 14.8500 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 5.0013 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8050 15.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2406 13.7060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6497 15.6020 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 7.1447 12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7103 14.3380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3676 14.8267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 13.6125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0026 12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8979 14.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4282 12.0123 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 12.9925 15.1132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 13.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7444 16.5205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0871 16.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0531 13.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1194 16.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5551 14.6835 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 8.5737 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2406 11.8690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8979 11.3803 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 9.2881 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 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 11.6157 13.4195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 12.7875 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 4.2868 16.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5228 14.4813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1800 14.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 13.2000 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 12.4282 13.5627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8628 14.1741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2356 12.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 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 11.1010 14.4083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3046 13.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 14.4375 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 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 25 1 0 0 0 0 27 26 1 0 0 0 0 28 17 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 1 0 0 0 0 39 37 1 0 0 0 0 40 38 2 0 0 0 0 41 39 1 0 0 0 0 47 3 1 4 0 0 0 48 46 1 0 0 0 0 49 40 1 0 0 0 0 49 48 1 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 52 44 1 1 0 0 0 53 45 1 1 0 0 0 54 41 1 0 0 0 0 55 50 1 0 0 0 0 56 51 1 0 0 0 0 57 52 1 0 0 0 0 59 58 1 0 0 0 0 61 53 1 0 0 0 0 61 58 1 0 0 0 0 62 55 1 0 0 0 0 62 56 1 0 0 0 0 63 57 1 0 0 0 0 63 60 1 0 0 0 0 64 59 1 0 0 0 0 65 60 1 0 0 0 0 67 42 1 0 0 0 0 67 66 1 6 0 0 0 68 47 2 0 0 0 0 55 68 1 1 0 0 0 48 69 1 1 0 0 0 69 54 2 0 0 0 0 70 43 1 0 0 0 0 71 44 1 0 0 0 0 72 45 1 0 0 0 0 73 47 1 0 0 0 0 49 74 1 6 0 0 0 50 75 1 1 0 0 0 51 76 1 1 0 0 0 54 77 1 4 0 0 0 56 78 1 6 0 0 0 57 79 1 6 0 0 0 58 80 1 1 0 0 0 59 81 1 1 0 0 0 60 82 1 1 0 0 0 83 66 2 0 0 0 0 84 66 1 0 0 0 0 85 46 1 0 0 0 0 64 85 1 1 0 0 0 86 52 1 0 0 0 0 86 65 1 0 0 0 0 87 53 1 0 0 0 0 87 64 1 0 0 0 0 61 88 1 1 0 0 0 65 88 1 6 0 0 0 89 62 1 0 0 0 0 89 67 1 0 0 0 0 63 90 1 1 0 0 0 67 90 1 1 0 0 0 91 18 1 0 0 0 0 92 19 1 0 0 0 0 93 38 1 0 0 0 0 94 40 1 0 0 0 0 48 95 1 1 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 1 0 0 0 53100 1 6 0 0 0 55101 1 1 0 0 0 56102 1 1 0 0 0 57103 1 1 0 0 0 58104 1 6 0 0 0 59105 1 6 0 0 0 60106 1 6 0 0 0 61107 1 1 0 0 0 108 62 1 0 0 0 0 63109 1 1 0 0 0 64110 1 6 0 0 0 65111 1 1 0 0 0 M END > BMDB0004849 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCCCCCC(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/C67H122N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(77)69-48(49(74)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-85-64-59(81)58(80)61(53(45-72)87-64)88-65-60(82)63(57(79)52(44-71)86-65)90-67(66(83)84)42-50(75)55(68-47(3)73)62(89-67)56(78)51(76)43-70/h18-19,38,40,48-53,55-65,70-72,74-76,78-82H,4-17,20-37,39,41-46H2,1-3H3,(H,68,73)(H,69,77)(H,83,84)/b19-18-,40-38+/t48-,49+,50-,51+,52+,53+,55+,56+,57-,58+,59-,60+,61+,62?,63-,64+,65-,67-/m0/s1 > ALUZLPHXEHUCNV-XETMJAFYSA-N > C67H122N2O21 > 1291.706 > 1290.854008956 > 23 > 212 > 150.61521935886736 > 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-{[(17Z)-1-hydroxyhexacos-17-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 > 5.54 > 10.047924814944245 > -4.92 > 1 > 3 > -1 > 5.349564611584274 > 3.0638042350267387 > 2.50895711689865 > 380.3900000000001 > 339.04359999999974 > 52 > 0 > 1.54e-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-{[(17Z)-1-hydroxyhexacos-17-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 > BMDB0004849 > Ganglioside GM3 (d18:1/26:1(17Z))) > (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; Neu5Ac-alpha2->3Gal-beta1->4Glc-beta1->1'Cer(d18:1/26:1; Sialosyllactosylceramide $$$$