20057287 CDK 1011211437 84 86 0 0 0 0 0 0 0 0999 V2000 4.9510 -5.3074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0779 -4.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2214 -2.9428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9359 -4.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 -6.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5069 -5.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0779 -2.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3649 -2.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 -7.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3649 -5.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -5.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4279 -4.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7939 -2.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7939 -4.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7925 -1.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -3.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9359 -1.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -6.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 -7.3699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2228 -0.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9373 -0.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -7.3699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2228 -1.7053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 -4.8949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6654 -6.5449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9510 -6.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7925 -3.7679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3799 -6.1324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3799 -5.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5069 -4.1804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7925 -2.9428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2214 -3.7679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5069 -2.5303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2366 -6.5450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6504 -3.7679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3649 -4.1804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6504 -2.9428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5220 -6.1324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2529 -4.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0793 -3.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5069 -1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0793 -2.9428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9359 -2.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -6.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 -7.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 -8.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7939 -1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5083 -1.2928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5083 -0.4678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7939 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9373 -1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6518 -1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7939 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3663 -1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0793 1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0808 -1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0793 2.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7952 -1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5098 -1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3649 2.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2242 -1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3649 3.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9387 -1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6532 -1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6504 3.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3677 -1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0822 -1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6504 4.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7966 -1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5111 -1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9359 4.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2257 -1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9401 -1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9359 5.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6546 -1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2214 6.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3691 -1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2214 6.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0836 -1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5069 7.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7981 -1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5069 8.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5125 -1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7925 8.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 26 1 0 0 0 0 24 2 1 6 0 0 0 27 2 1 1 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 32 4 1 1 0 0 0 35 4 1 6 0 0 0 28 5 1 6 0 0 0 30 6 1 6 0 0 0 31 7 1 1 0 0 0 8 37 1 0 0 0 0 8 42 1 0 0 0 0 34 9 1 6 0 0 0 36 10 1 1 0 0 0 38 11 1 1 0 0 0 12 39 1 0 0 0 0 42 13 1 1 0 0 0 13 47 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 39 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 2 0 0 0 0 49 20 1 1 0 0 0 21 51 2 0 0 0 0 25 22 1 1 0 0 0 22 45 1 0 0 0 0 48 23 1 1 0 0 0 23 51 1 0 0 0 0 24 29 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 34 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 33 41 1 1 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 40 1 0 0 0 0 37 43 1 1 0 0 0 38 44 1 0 0 0 0 40 42 1 0 0 0 0 45 46 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 53 2 0 0 0 0 51 52 1 0 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 56 58 1 0 0 0 0 57 60 1 0 0 0 0 58 59 1 0 0 0 0 59 61 1 0 0 0 0 60 62 1 0 0 0 0 61 63 1 0 0 0 0 62 65 1 0 0 0 0 63 64 1 0 0 0 0 64 66 1 0 0 0 0 65 68 1 0 0 0 0 66 67 1 0 0 0 0 67 69 1 0 0 0 0 68 71 1 0 0 0 0 69 70 1 0 0 0 0 70 72 1 0 0 0 0 71 74 1 0 0 0 0 72 73 1 0 0 0 0 73 75 1 0 0 0 0 74 76 1 0 0 0 0 75 77 1 0 0 0 0 76 78 1 0 0 0 0 77 79 1 0 0 0 0 78 80 1 0 0 0 0 79 81 1 0 0 0 0 80 82 1 0 0 0 0 81 83 1 0 0 0 0 82 84 1 0 0 0 0 M END > CHEBI:180863 > Ganglioside GM3 (d18:1/20:0) > 2 > (2S,4S,5R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,6R)-4,5-dihydroxy-6-[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)octadec-4-enoxy]-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > C61H112N2O21 > 1209.560 > 1208.77576 > 0 > O1[C@](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@H](O)C(O)[C@@H](O[C@@H]3CO)OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)(C[C@H](O)[C@@H](NC(=O)C)C1[C@H](O)[C@H](O)CO)C(O)=O > InChI=1S/C61H112N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(71)63-42(43(68)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-79-58-53(75)52(74)55(47(39-66)81-58)82-59-54(76)57(51(73)46(38-65)80-59)84-61(60(77)78)36-44(69)49(62-41(3)67)56(83-61)50(72)45(70)37-64/h32,34,42-47,49-59,64-66,68-70,72-76H,4-31,33,35-40H2,1-3H3,(H,62,67)(H,63,71)(H,77,78)/b34-32+/t42-,43+,44-,45+,46+,47+,49+,50+,51-,52+,53?,54+,55+,56?,57-,58+,59-,61-/m0/s1 > SIJZEDYROBAHFV-DSRQLKEMSA-N > C04730 > CPD-7181 $$$$