Ketcher 07231812062D 1 1.00000 0.00000 0 90 93 0 1 0 999 V2000 10.3535 -102.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3535 -103.8426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1931 -102.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4802 -103.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2268 -104.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0666 -102.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0666 -103.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2268 -105.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9062 -102.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9062 -104.3128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1000 -105.7908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7748 -102.3647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2115 -104.0442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1000 -104.8166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0076 -100.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1347 -100.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0076 -99.4370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2620 -100.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1346 -101.9568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -98.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2621 -99.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 -100.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 -102.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1059 -97.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 -98.9308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 -103.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3891 -101.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 -97.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8803 -100.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5932 -101.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5932 -100.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7535 -100.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4663 -100.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7535 -99.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4663 -99.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3062 -100.9829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5932 -99.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8803 -99.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3062 -99.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1458 -98.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1458 -97.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0190 -99.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0190 -97.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3062 -97.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8589 -98.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9855 -99.9752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8589 -97.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7320 -99.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7320 -97.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6055 -97.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4451 -96.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3183 -97.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4451 -96.0117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1919 -96.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3520 -98.5309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2850 -95.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0651 -97.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2850 -94.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9382 -96.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8117 -97.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6851 -96.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5582 -98.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6853 -98.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6853 -99.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8416 -100.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8416 -101.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9687 -101.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9687 -102.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1250 -103.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1250 -104.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8505 -97.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3231 -96.0118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5582 -97.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1578 -95.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0304 -95.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9031 -95.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7758 -95.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6484 -95.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5211 -95.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3938 -95.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2665 -95.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1391 -95.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0118 -95.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0118 -94.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1391 -93.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2665 -94.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3938 -93.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5211 -94.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6484 -93.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7758 -94.4665 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 6 7 1 0 0 0 4 12 1 0 0 0 4 13 2 0 0 0 5 14 1 1 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 16 19 1 6 0 0 17 20 1 0 0 0 18 21 1 0 0 0 18 22 1 1 0 0 19 23 1 0 0 0 20 24 1 1 0 0 21 25 1 1 0 0 23 26 1 0 0 0 23 27 2 0 0 0 20 21 1 0 0 0 24 28 1 0 0 0 15 29 1 1 0 0 31 30 1 1 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 34 1 0 0 0 32 29 1 1 0 0 33 35 1 0 0 0 33 36 1 6 0 0 34 37 1 0 0 0 34 38 1 1 0 0 35 39 1 1 0 0 40 39 1 6 0 0 40 41 1 0 0 0 40 42 1 0 0 0 41 43 1 0 0 0 41 44 1 1 0 0 42 45 1 0 0 0 42 46 1 1 0 0 43 47 1 0 0 0 45 48 1 6 0 0 47 49 1 1 0 0 35 37 1 0 0 0 45 47 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 51 53 1 6 0 0 52 54 1 0 0 0 52 55 1 1 0 0 53 56 1 0 0 0 54 57 2 0 0 0 56 58 2 0 0 0 56 74 1 0 0 0 57 59 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 61 73 1 0 0 0 62 63 1 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 67 68 1 0 0 0 68 69 1 0 0 0 69 70 1 0 0 0 38 71 1 0 0 0 44 72 1 0 0 0 1 30 1 6 0 0 62 73 1 0 0 0 74 75 1 0 0 0 75 76 1 0 0 0 76 77 1 0 0 0 77 78 1 0 0 0 78 79 1 0 0 0 79 80 1 0 0 0 80 81 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 M END > CHEBI:141482 > ganglioside GM2 (18:0) (NeuAc-N-deacetyl) > A sialotriaosylceramide that is ganglioside GM2 (18:0) in which the sialo N-acetyl group has been deacetylated. > 3 > GM2 (NeuAc-N-deacetyl); ganglioside GM2 (NeuAc-N-deacetyl); beta-D-GalNAc-(1->4)-[alpha-Neu-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-N-stearoylsphingosine; beta-D-GalNAc-(1->4)-[alpha-Neu-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-N-octadecanoylsphingosine; beta-D-GalNAc-(1->4)-[alpha-Neu-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-stearoylsphingosine; beta-D-GalNAc-(1->4)-[alpha-Neu-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-octadecanoylsphingosine > (2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-amino-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside > C63H115N3O23 > 1282.596 > 1281.79214 > 0 > [C@@]1(O[C@]([C@H](N)[C@H](C1)O)(CO)[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)CCCCCCCCCCCCCCCCC)[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/C63H115N3O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-48(74)66-41(42(72)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)39-82-60-54(78)53(77)56(46(37-69)84-60)86-61-55(79)58(89-63(62(80)81)34-43(73)49(64)44(35-67)88-63)57(47(38-70)85-61)87-59-50(65-40(3)71)52(76)51(75)45(36-68)83-59/h30,32,41-47,49-61,67-70,72-73,75-79H,4-29,31,33-39,64H2,1-3H3,(H,65,71)(H,66,74)(H,80,81)/b32-30+/t41-,42+,43-,44-,45+,46+,47+,49+,50+,51-,52+,53+,54+,55+,56+,57-,58+,59-,60+,61-,63-/m0/s1 > RIEIOIGHWAFSDT-KJSJDBQTSA-N > 1691018 $$$$