Ketcher 07191810242D 1 1.00000 0.00000 0 95 98 0 1 0 999 V2000 11.3402 -54.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3402 -55.1428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1812 -53.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4654 -54.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2149 -55.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0560 -54.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0560 -55.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2149 -56.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8970 -53.6289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8970 -55.6137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3738 -57.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0896 -57.0941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7718 -55.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5328 -56.6231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3738 -58.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7718 -54.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6129 -55.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5328 -58.5744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7590 -53.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1963 -55.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0896 -56.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9890 -51.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1146 -52.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9890 -50.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2405 -51.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1145 -53.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1148 -50.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2406 -50.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3953 -52.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2402 -53.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0857 -49.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3664 -50.2230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2402 -54.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 -53.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -48.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8629 -52.2445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5787 -53.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5787 -52.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7376 -51.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4533 -51.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7376 -50.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4533 -50.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2945 -52.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5787 -50.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8629 -50.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2945 -50.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1354 -49.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1354 -48.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0101 -50.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0101 -48.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2945 -48.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8513 -49.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9765 -51.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8513 -48.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7258 -50.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7258 -48.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6008 -48.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4418 -48.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3163 -48.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4418 -47.2992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1913 -48.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3501 -49.8225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2829 -46.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0659 -48.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2829 -45.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9406 -48.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8154 -48.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6901 -48.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5647 -49.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6904 -50.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6904 -51.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8454 -51.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8454 -52.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9711 -53.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9711 -54.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1258 -54.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1258 -55.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8332 -49.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3113 -47.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5647 -48.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1572 -47.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0312 -46.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9054 -47.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7795 -46.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6534 -47.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5275 -46.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4016 -47.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2759 -46.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1497 -47.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0239 -46.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0239 -45.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2759 -45.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1500 -45.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4018 -45.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5276 -45.7513 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 92 93 1 0 0 0 92 94 1 0 0 0 94 95 1 0 0 0 91 93 1 0 0 0 91 90 1 0 0 0 M END > CHEBI:141459 > ganglioside GM2 (16:0) > 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 hexadecanoyl. 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-hexadecanoylsphingosine; beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-hexadecanoylsphingosine > (2S,3R,4E)-2-(hexadecanoylamino)-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 > C65H117N3O26 > 1356.632 > 1355.79253 > 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)CCCCCCCCCCCCCCC)[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/C65H117N3O26/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(75)41(68-48(78)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-87-62-55(83)54(82)57(46(36-71)89-62)91-63-56(84)60(58(47(37-72)90-63)92-61-50(67-40(4)74)53(81)52(80)45(35-70)88-61)94-65(64(85)86)33-43(76)49(66-39(3)73)59(93-65)51(79)44(77)34-69/h29,31,41-47,49-63,69-72,75-77,79-84H,5-28,30,32-38H2,1-4H3,(H,66,73)(H,67,74)(H,68,78)(H,85,86)/b31-29+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52-,53+,54+,55+,56+,57+,58-,59+,60+,61-,62+,63-,65-/m0/s1 > DQWHBRCKOXYCIY-SUZUCAOPSA-N > 1691018 $$$$