Ketcher 07191810542D 1 1.00000 0.00000 0 81 84 0 1 0 999 V2000 12.0765 -96.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0765 -97.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9186 -95.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2002 -96.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9525 -97.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7949 -96.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7949 -97.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9525 -98.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6371 -95.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6371 -97.7198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1100 -99.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8285 -99.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5133 -97.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2677 -98.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1100 -100.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5133 -96.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3557 -97.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2677 -100.6851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4927 -95.7656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9307 -97.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8285 -98.2253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7199 -93.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8442 -94.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7199 -92.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9688 -93.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8442 -95.3564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8445 -92.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9688 -92.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1223 -94.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9685 -95.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8153 -91.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0933 -92.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9685 -96.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0930 -95.3550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 -90.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5953 -94.3455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3136 -95.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3136 -94.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4712 -93.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1896 -93.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4712 -92.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1896 -92.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0321 -94.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3136 -92.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5953 -92.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0321 -92.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8744 -91.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8744 -90.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7505 -92.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7505 -90.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0321 -90.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5929 -91.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7168 -93.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5929 -90.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4689 -92.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4689 -90.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3451 -90.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1874 -90.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0633 -90.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1874 -89.3924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9396 -90.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0972 -91.9197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0298 -88.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8156 -90.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0298 -87.8761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6916 -90.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5678 -90.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4439 -90.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3199 -91.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4442 -92.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4442 -93.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5978 -93.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5978 -94.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7222 -95.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7222 -96.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8757 -96.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8757 -97.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5655 -91.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0490 -89.3926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3199 -90.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9055 -89.3586 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 M END > CHEBI:141462 > ganglioside GM2 (2:0) > 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 acetyl. A synthetic modification of the natural ganglioside GM2. > 3 > beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-N-acetylsphingosine; beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-acetylsphingosine > (2S,3R,4E)-2-acetamido-3-hydroxyoctadec-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 > C51H89N3O26 > 1160.259 > 1159.57343 > 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)C)[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/C51H89N3O26/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(62)28(52-25(2)59)24-73-48-41(69)40(68)43(33(22-57)75-48)77-49-42(70)46(44(34(23-58)76-49)78-47-36(54-27(4)61)39(67)38(66)32(21-56)74-47)80-51(50(71)72)19-30(63)35(53-26(3)60)45(79-51)37(65)31(64)20-55/h17-18,28-49,55-58,62-70H,5-16,19-24H2,1-4H3,(H,52,59)(H,53,60)(H,54,61)(H,71,72)/b18-17+/t28-,29+,30-,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43+,44-,45+,46+,47-,48+,49-,51-/m0/s1 > CBADQUHIYFZLNC-JNLFLLQTSA-N > 1691018 $$$$