Ketcher 07181815172D 1 1.00000 0.00000 0 99102 0 1 0 999 V2000 40.8788 -14.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8788 -15.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.7194 -14.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0043 -15.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.7532 -16.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.5940 -14.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.5940 -15.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.7532 -17.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4346 -14.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.4346 -16.3715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.9123 -17.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6275 -17.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.3091 -15.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0716 -17.3805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.9123 -18.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3091 -14.8581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.1499 -16.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0716 -19.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.2981 -14.4210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.7353 -16.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.6275 -16.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.5287 -12.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6547 -13.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5287 -11.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7809 -12.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6546 -14.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.6549 -10.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7810 -11.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9360 -12.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7806 -14.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6258 -9.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9071 -10.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7806 -15.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9068 -14.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7378 -9.5127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4024 -13.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.1175 -13.9453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.1175 -13.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2767 -12.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9918 -12.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2767 -11.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9918 -11.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.8327 -13.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.1175 -11.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4024 -11.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.8327 -11.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.6733 -10.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6733 -9.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5477 -11.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5477 -9.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.8327 -9.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3886 -10.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5141 -12.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.3886 -9.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.2628 -11.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.2628 -9.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.1374 -9.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9781 -9.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8523 -9.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9781 -8.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.7270 -9.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8861 -10.5824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.8189 -7.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.6013 -9.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8189 -6.5466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.4756 -9.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3501 -9.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2245 -9.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.0988 -10.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2248 -10.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2248 -11.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3801 -12.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3801 -13.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.5061 -14.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.5061 -15.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.6612 -15.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.6612 -16.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3726 -10.0447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.8495 -8.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.0988 -9.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6929 -8.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5666 -7.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4404 -8.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3142 -7.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.1879 -8.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.0616 -7.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.9354 -8.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8093 -7.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.6829 -8.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.5567 -7.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.5567 -6.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.6829 -6.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8093 -6.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.9354 -6.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.0616 -6.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.1879 -6.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3142 -6.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4404 -6.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5666 -6.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 1 0 0 2 5 1 0 0 0 3 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 6 9 1 6 0 0 7 10 1 1 0 0 8 11 1 0 0 0 8 12 1 6 0 0 10 13 1 0 0 0 11 14 1 1 0 0 11 15 1 0 0 0 13 16 2 0 0 0 13 17 1 0 0 0 15 18 1 0 0 0 6 7 1 0 0 0 4 19 1 0 0 0 4 20 2 0 0 0 5 21 1 1 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 25 1 0 0 0 23 26 1 6 0 0 24 27 1 0 0 0 25 28 1 0 0 0 25 29 1 1 0 0 26 30 1 0 0 0 27 31 1 1 0 0 28 32 1 1 0 0 30 33 1 0 0 0 30 34 2 0 0 0 27 28 1 0 0 0 31 35 1 0 0 0 22 36 1 1 0 0 38 37 1 1 0 0 38 39 1 0 0 0 38 40 1 0 0 0 39 41 1 0 0 0 39 36 1 1 0 0 40 42 1 0 0 0 40 43 1 6 0 0 41 44 1 0 0 0 41 45 1 1 0 0 42 46 1 1 0 0 47 46 1 6 0 0 47 48 1 0 0 0 47 49 1 0 0 0 48 50 1 0 0 0 48 51 1 1 0 0 49 52 1 0 0 0 49 53 1 1 0 0 50 54 1 0 0 0 52 55 1 6 0 0 54 56 1 1 0 0 42 44 1 0 0 0 52 54 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 58 60 1 6 0 0 59 61 1 0 0 0 59 62 1 1 0 0 60 63 1 0 0 0 61 64 2 0 0 0 63 65 2 0 0 0 63 81 1 0 0 0 64 66 1 0 0 0 66 67 1 0 0 0 67 68 1 0 0 0 68 80 1 0 0 0 69 70 1 0 0 0 70 71 1 0 0 0 71 72 1 0 0 0 72 73 1 0 0 0 73 74 1 0 0 0 74 75 1 0 0 0 75 76 1 0 0 0 76 77 1 0 0 0 45 78 1 0 0 0 51 79 1 0 0 0 1 37 1 6 0 0 69 80 1 0 0 0 81 82 1 0 0 0 82 83 1 0 0 0 83 84 1 0 0 0 84 85 1 0 0 0 85 86 1 0 0 0 86 87 1 0 0 0 87 88 1 0 0 0 88 89 1 0 0 0 89 90 1 0 0 0 90 91 1 0 0 0 91 92 1 0 0 0 92 93 1 0 0 0 93 94 1 0 0 0 94 95 1 0 0 0 95 96 1 0 0 0 96 97 1 0 0 0 97 98 1 0 0 0 98 99 1 0 0 0 M END > CHEBI:141416 > ganglioside GM2 (20:0) > A sialotriaosylceramide that is N-acetyl-β-D-galactosaminyl-(1→4)-α-N-acetylneuraminosyl-(2→3)-β-D-galactosyl-(1→4)-β-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is icosanoyl. A constituent of natural ganglioside GM2. > 3 > ganglioside GM2 (18:1/20:0); beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-N-icosanoylsphingosine; beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-icosanoylsphingosine > (2S,3R,4E)-3-hydroxy-2-(icosanoylamino)octadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside > C69H125N3O26 > 1412.738 > 1411.85513 > 0 > [C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O > InChI=1S/C69H125N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(82)72-45(46(79)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-91-66-59(87)58(86)61(50(40-75)93-66)95-67-60(88)64(62(51(41-76)94-67)96-65-54(71-44(4)78)57(85)56(84)49(39-74)92-65)98-69(68(89)90)37-47(80)53(70-43(3)77)63(97-69)55(83)48(81)38-73/h33,35,45-51,53-67,73-76,79-81,83-88H,5-32,34,36-42H2,1-4H3,(H,70,77)(H,71,78)(H,72,82)(H,89,90)/b35-33+/t45-,46+,47-,48+,49+,50+,51+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62-,63+,64+,65-,66+,67-,69-/m0/s1 > OBOZLYBYENZWAE-ZTHUKHFNSA-N > 1691018 $$$$