{ "glycoprotein": [], "number_monosaccharides": 8, "inchi_key": { "url": "https://pubchem.ncbi.nlm.nih.gov/compound/CADMGKKRMNHZOY-QQWFROGUSA-N", "key": "CADMGKKRMNHZOY-QQWFROGUSA-N" }, "classification": [ { "subtype": { "url": "", "name": "Other" }, "type": { "url": "", "name": "Other" } } ], "mass_pme": 2348.16, "names": [], "fully_determined": "yes", "keywords": [ "fully_determined" ], "wurcs": "WURCS=2.0/4,8,7/[a2122h-1b_1-5][a2112h-1b_1-5][a2112h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-2-4-4-4-4/a4-b1_b4-c1_c3-d1_c6-g2_d3-e2_e8-f2_g8-h2", "species": [], "publication": [], "subsumption": [ { "type": "BaseComposition", "id": "G15240ZB", "relationship": "Ancestor" }, { "type": "Composition", "id": "G73885NP", "relationship": "Ancestor" }, { "type": "Composition", "id": "G25511ES", "relationship": "Ancestor" }, { "type": "Topology", "id": "G68844VO", "relationship": "Ancestor" }, { "type": "Composition", "id": "G16201EW", "relationship": "Ancestor" }, { "type": "Topology", "id": "G68844VO", "relationship": "SubsumedBy" } ], "enzyme": [], "motifs": [ { "id": "GGM.000099", "name": "Asialo-GM1" }, { "id": "GGM.000060", "name": "Glucosylceramide" }, { "id": "GGM.000064", "name": "Lactosylceramide" }, { "id": "GGM.000035", "name": "6-Sialyl-GalNAc" }, { "id": "GGM.000100", "name": "cisGM1" }, { "id": "GGM.000105", "name": "GD1" }, { "id": "GGM.000106", "name": "GD1a" } ], "glytoucan_ac": "G14767HC", "composition": [ { "residue": "hexa", "count": 0, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/610", "name": "Hexuronic Acid", "cid": "610" }, { "residue": "dhex", "count": 0, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/840", "name": "6-Deoxy-Hexose", "cid": "840" }, { "residue": "p", "count": 0, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/1061", "name": "Phosphate", "cid": "1061" }, { "residue": "s", "count": 0, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/1117", "name": "Sulfate", "cid": "1117" }, { "residue": "other", "count": 0, "name": "Other" }, { "residue": "hex", "count": 3, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/206", "name": "Hexose", "cid": "206" }, { "residue": "neuac", "count": 4, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/439197", "name": "N-Acetyl-Neuraminic Acid", "cid": "439197" }, { "residue": "hexnac", "count": 1, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/899", "name": "N-Acetylhexosamine", "cid": "899" }, { "residue": "neugc", "count": 0, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/440001", "name": "N-Glycolyl-Neuraminic Acid", "cid": "440001" }, { "residue": "hexn", "count": 0, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/739", "name": "2-Amino-2-Deoxy-Hexose", "cid": "739" } ], "interactions": [], "residues": [], "glycam": "DNeup5Aca2-8DNeup5Aca2-3DGalpb1-3[DNeup5Aca2-8DNeup5Aca2-6]DGalpNAcb1-4DGalpb1-4DGlcpb1-", "inchi": "InChI=1S/C70H113N5O53/c1-18(83)71-35-24(89)7-68(64(108)109,125-54(35)40(94)27(92)10-76)122-30(13-79)43(97)56-37(73-20(3)85)23(88)6-67(124-56,63(106)107)114-17-34-45(99)53(39(75-22(5)87)60(118-34)119-52-33(16-82)117-61(49(103)47(52)101)120-51-32(15-81)115-59(105)48(102)46(51)100)121-62-50(104)58(42(96)29(12-78)116-62)128-70(66(112)113)9-26(91)38(74-21(4)86)57(127-70)44(98)31(14-80)123-69(65(110)111)8-25(90)36(72-19(2)84)55(126-69)41(95)28(93)11-77/h23-62,76-82,88-105H,6-17H2,1-5H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/t23-,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45-,46+,47+,48+,49+,50+,51+,52-,53+,54+,55+,56+,57+,58-,59+,60-,61-,62-,67+,68+,69+,70-/m0/s1", "crossref": [ { "url": "https://www.genome.jp/dbget-bin/www_bget?carbbank+21943", "id": "21943", "database": "CarbBank" }, { "url": "https://pubchem.ncbi.nlm.nih.gov/compound/91850791", "id": "91850791", "database": "PubChem Compound" }, { "url": "https://www.genome.jp/dbget-bin/www_bget?carbbank+17798", "id": "17798", "database": "CarbBank" }, { "url": "https://www.genome.jp/dbget-bin/www_bget?gl:G11821", "id": "G11821", "database": "KEGG Glycan" }, { "url": "https://pubchem.ncbi.nlm.nih.gov/substance/252282701", "id": "252282701", "database": "PubChem Substance" }, { "url": "http://www.glycosciences.de/database/start.php?action=explore_linucsid&linucsid=17986", "id": "17986", "database": "Glycosciences.de" }, { "url": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=147754", "id": "147754", "database": "ChEBI" }, { "url": "https://www.genome.jp/dbget-bin/www_bget?gl:G12074", "id": "G12074", "database": "KEGG Glycan" } ], "tool_support": { "sandbox": "yes", "gnome": "yes" }, "glycoct": "RES 1b:b-dglc-HEX-1:5 2b:b-dgal-HEX-1:5 3b:b-dgal-HEX-1:5 4s:n-acetyl 5b:b-dgal-HEX-1:5 6b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d 7s:n-acetyl 8b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d 9s:n-acetyl 10b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d 11s:n-acetyl 12b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d 13s:n-acetyl LIN 1:1o(4+1)2d 2:2o(4+1)3d 3:3d(2+1)4n 4:3o(3+1)5d 5:5o(3+2)6d 6:6d(5+1)7n 7:6o(8+2)8d 8:8d(5+1)9n 9:3o(6+2)10d 10:10d(5+1)11n 11:10o(8+2)12d 12:12d(5+1)13n", "iupac": "alpha-D-NeupAc-(2->8)-alpha-D-NeupAc-(2->3)-beta-D-Galp-(1->3)[alpha-D-NeupAc-(2->8)-alpha-D-NeupAc-(2->6)]-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp(1->", "smiles_isomeric": "CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)O[C@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)CO)NC(=O)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O", "mass": 1871.63, "expression": [] }