Ketcher 09121911332D 1 1.00000 0.00000 0 84 86 0 1 0 999 V2000 14.4691 -36.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3232 -33.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3292 -34.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4479 -33.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4604 -35.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5818 -33.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5878 -34.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7239 -35.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7120 -33.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9465 -33.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1971 -35.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1851 -33.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8042 -31.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8042 -32.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9321 -31.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9321 -33.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0672 -31.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0672 -32.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9321 -34.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4452 -33.2611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6679 -31.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1887 -31.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2962 -31.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9901 -37.9540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7978 -36.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9532 -36.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0626 -36.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2157 -37.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5917 -36.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5916 -37.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7266 -36.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7269 -38.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8597 -36.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8597 -37.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6952 -39.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9960 -38.4897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4547 -37.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4338 -38.5252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3420 -37.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9947 -39.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1169 -40.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8710 -40.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7674 -35.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8620 -35.9942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5391 -31.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4064 -31.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2742 -31.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2749 -32.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4076 -33.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4083 -34.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5411 -34.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5417 -35.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6745 -36.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6751 -37.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8078 -37.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8085 -38.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4057 -30.4186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1412 -31.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5303 -29.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6553 -30.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7953 -29.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9205 -30.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0604 -29.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1855 -30.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3255 -29.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4505 -30.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5905 -29.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7156 -30.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8555 -29.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8705 -28.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7453 -28.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6053 -28.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4803 -28.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3403 -28.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2152 -28.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0753 -28.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5392 -28.9079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1144 -41.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6764 -39.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5436 -38.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5430 -37.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4103 -37.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4096 -36.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2768 -35.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 4 1 0 0 0 7 5 1 0 0 0 7 6 1 0 0 0 7 8 1 1 0 0 6 9 1 1 0 0 10 9 1 0 0 0 3 11 1 6 0 0 2 12 1 1 0 0 5 1 1 1 0 0 14 13 1 0 0 0 15 13 1 0 0 0 16 14 1 0 0 0 17 15 1 0 0 0 18 16 1 0 0 0 18 17 1 0 0 0 16 19 1 1 0 0 14 20 1 6 0 0 13 21 1 1 0 0 17 22 1 1 0 0 22 23 1 0 0 0 18 12 1 6 0 0 31 29 1 0 0 0 32 30 1 0 0 0 33 31 1 0 0 0 34 32 1 0 0 0 34 33 1 0 0 0 32 35 1 6 0 0 34 36 1 1 0 0 33 25 1 0 0 0 29 1 1 0 0 0 29 37 1 1 0 0 37 38 2 0 0 0 37 39 1 0 0 0 26 24 1 6 0 0 26 25 1 0 0 0 36 40 1 0 0 0 27 26 1 0 0 0 40 41 1 0 0 0 28 27 1 0 0 0 40 42 2 0 0 0 30 29 1 0 0 0 25 43 1 1 0 0 33 44 1 1 0 0 21 45 1 0 0 0 46 45 1 0 0 0 47 46 1 0 0 0 48 47 1 0 0 0 49 48 2 0 0 0 50 49 1 0 0 0 51 50 1 0 0 0 52 51 1 0 0 0 53 52 1 0 0 0 54 53 1 0 0 0 55 54 1 0 0 0 56 55 1 0 0 0 46 57 1 6 0 0 47 58 1 6 0 0 57 59 1 0 0 0 60 59 1 0 0 0 61 60 1 0 0 0 62 61 1 0 0 0 63 62 1 0 0 0 64 63 1 0 0 0 65 64 1 0 0 0 66 65 1 0 0 0 67 66 1 0 0 0 68 67 1 0 0 0 69 68 1 0 0 0 70 69 1 0 0 0 71 70 1 0 0 0 72 71 1 0 0 0 73 72 1 0 0 0 74 73 1 0 0 0 75 74 1 0 0 0 76 75 1 0 0 0 59 77 2 0 0 0 41 78 1 0 0 0 56 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 M END > CHEBI:144806 > N-glycolylneuraminyllactosylceramide > A sialotriaosylceramide in which the triaosyl group is 3,5-dideoxy-5-(2-hydroxyacetamido)-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2→3)-β-D-galactopyranosyl-(1→4)-β-D-glucopyranosyl attached to the primary hydroxy function of ceramide. A tumour antigen found in solid tumors such as breast carcinoma, nonsmall cell lung cancer, and melanoma, but not usually detected in normal human cells. > 3 > CHEBI:144807 > Neugc-GM3; Neugc(alpha2-3)gal(beta1-4)glc(beta1-1)cer; N-glycolyl-neuraminyl-lactosyl-ceramide; N-glycoloyl-GM3; N-glycoloyl-GM3; HD3 ganglioside; HD3; GM3-Neugc; 1-O-(O-(N-(hydroxyacetyl)-alpha-neuraminosyl)-(2-3)-O-beta-D-galactopyranosyl-(1-4)-beta-D-glucopyranosyl)-ceramide; (5alpha,17alpha)-N-deacetyl-N-(hydroxyacetyl)-ganglioside GM3 > (2S,3R,4E)-3-hydroxy-2-(stearoylamino)octadec-4-en-1-yl 3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside; (2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 3,5-dideoxy-5-(2-hydroxyacetamido)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside > C59H108N2O22 > 1197.505 > 1196.73937 > 0 > O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)O)O)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(CO)=O)([C@@H]([C@H](O)CO)O)[H])C(=O)O > InChI=1S/C59H108N2O22/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-45(69)60-39(40(66)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)38-78-56-51(74)50(73)53(44(36-64)80-56)81-57-52(75)55(49(72)43(35-63)79-57)83-59(58(76)77)33-41(67)47(61-46(70)37-65)54(82-59)48(71)42(68)34-62/h29,31,39-44,47-57,62-68,71-75H,3-28,30,32-38H2,1-2H3,(H,60,69)(H,61,70)(H,76,77)/b31-29+/t39-,40+,41-,42+,43+,44+,47+,48+,49-,50+,51+,52+,53+,54+,55-,56+,57-,59-/m0/s1 > HWIQEEBMCAQYHW-LGDSWWPFSA-N > 69345-49-9 > 69345-49-9 > 1392562; 19435393; 19748674; 25403557; 3170597; 3487502; 7849044 $$$$