{ "glycoprotein": [], "number_monosaccharides": 9, "inchi_key": { "url": "https://pubchem.ncbi.nlm.nih.gov/compound/RXWXFYJVWPUJPG-WLLUFDGDSA-N", "key": "RXWXFYJVWPUJPG-WLLUFDGDSA-N" }, "classification": [ { "subtype": { "url": "http://bioportal.bioontology.org/ontologies/GLYCO/?p=classes&conceptid=core-2_O-glycan&jump_to_nav=true", "name": "Core 2" }, "type": { "url": "http://bioportal.bioontology.org/ontologies/GLYCO/?p=classes&conceptid=O-glycan&jump_to_nav=true", "name": "O-linked" } } ], "mass_pme": 2290.16, "names": [], "fully_determined": "yes", "keywords": [ "fully_determined" ], "wurcs": "WURCS=2.0/5,9,8/[a2112h-1a_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2-3-4-2-4-2-3-5/a3-b1_a6-d1_b3-c2_d4-e1_e3-f1_f3-g1_f4-i1_g3-h2", "species": [], "publication": [], "subsumption": [ { "type": "topology", "id": "G65268SY", "relationship": "topology" }, { "type": "basecomposition", "id": "G64726EB", "relationship": "basecomposition" }, { "type": "composition", "id": "G88117JW", "relationship": "composition" } ], "enzyme": [], "motifs": [ { "synonym": "Slea; CA19-9 antigen; SLea; SLe^a", "id": "GGM.000024", "name": "Sialyl Lewis a" }, { "synonym": "N-acetyllactosamine", "id": "GGM.000001", "name": "Type 2 LN" }, { "synonym": "", "id": "GGM.000005", "name": "Type 1 LN" }, { "synonym": "Lea; Le^a", "id": "GGM.000020", "name": "Lewis a" } ], "glytoucan_ac": "G00944OL", "composition": [ { "residue": "neuac", "count": 2, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/439197", "name": "N-Acetyl-Neuraminic Acid", "cid": "439197" }, { "residue": "neugc", "count": 0, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/440001", "name": "N-Glycolyl-Neuraminic Acid", "cid": "440001" }, { "residue": "s", "count": 0, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/1117", "name": "Sulfate", "cid": "1117" }, { "residue": "p", "count": 0, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/1061", "name": "Phosphate", "cid": "1061" }, { "residue": "hexnac", "count": 3, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/899", "name": "N-Acetylhexosamine", "cid": "899" }, { "residue": "hexn", "count": 0, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/739", "name": "2-Amino-2-Deoxy-Hexose", "cid": "739" }, { "residue": "other", "count": 0, "name": "Other" }, { "residue": "hexa", "count": 0, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/610", "name": "Hexuronic Acid", "cid": "610" }, { "residue": "dhex", "count": 1, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/840", "name": "6-Deoxy-Hexose", "cid": "840" }, { "residue": "hex", "count": 3, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/206", "name": "Hexose", "cid": "206" } ], "interactions": [], "residues": [], "glycam": "DNeup5Aca2-3DGalpb1-3[LFucpa1-4]DGlcpNAcb1-3DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-3DGalpb1-3]DGalpNAca1-", "inchi": "InChI=1S/C70H115N5O51/c1-17-38(92)46(100)47(101)63(111-17)119-52-31(15-82)117-62(37(75-22(6)87)56(52)121-66-50(104)59(43(97)29(13-80)115-66)126-70(68(108)109)8-24(89)34(72-19(3)84)55(124-70)40(94)26(91)10-77)122-57-41(95)27(11-78)113-64(48(57)102)118-51-30(14-81)116-61(35(45(51)99)73-20(4)85)110-16-32-44(98)53(36(60(105)112-32)74-21(5)86)120-65-49(103)58(42(96)28(12-79)114-65)125-69(67(106)107)7-23(88)33(71-18(2)83)54(123-69)39(93)25(90)9-76/h17,23-66,76-82,88-105H,7-16H2,1-6H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)(H,106,107)(H,108,109)/t17-,23-,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-,63-,64-,65-,66-,69-,70-/m0/s1", "crossref": [ { "url": "https://pubchem.ncbi.nlm.nih.gov/compound/91858522", "id": "91858522", "database": "PubChem Compound" }, { "url": "http://www.glycosciences.de/database/start.php?action=explore_linucsid&linucsid=25771", "id": "25771", "database": "Glycosciences.de" }, { "url": "https://glytoucan.org/Structures/Glycans/G00944OL", "id": "G00944OL", "database": "GlyTouCan" }, { "url": "https://pubchem.ncbi.nlm.nih.gov/substance/252291936", "id": "252291936", "database": "PubChem Substance" }, { "url": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=146423", "id": "146423", "database": "ChEBI" }, { "url": "https://www.glygen.org/glycan/G00944OL", "id": "G00944OL", "database": "GNOme" } ], "tool_support": { "sandbox": "no", "gnome": "yes" }, "glycoct": "RES 1b:a-dgal-HEX-1:5 2s:n-acetyl 3b:b-dgal-HEX-1:5 4b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d 5s:n-acetyl 6b:b-dglc-HEX-1:5 7s:n-acetyl 8b:b-dgal-HEX-1:5 9b:b-dglc-HEX-1:5 10s:n-acetyl 11b:b-dgal-HEX-1:5 12b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d 13s:n-acetyl 14b:a-lgal-HEX-1:5|6:d LIN 1:1d(2+1)2n 2:1o(3+1)3d 3:3o(3+2)4d 4:4d(5+1)5n 5:1o(6+1)6d 6:6d(2+1)7n 7:6o(4+1)8d 8:8o(3+1)9d 9:9d(2+1)10n 10:9o(3+1)11d 11:11o(3+2)12d 12:12d(5+1)13n 13:9o(4+1)14d", "iupac": "alpha-D-NeupAc-(2->3)-beta-D-Galp-(1->3)[alpha-D-NeupAc-(2->3)-beta-D-Galp-(1->3)[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc-(1->", "smiles_isomeric": "C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)OC[C@@H]7[C@@H]([C@@H]([C@H]([C@H](O7)O)NC(=O)C)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@]9(C[C@@H]([C@H]([C@@H](O9)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)CO)CO)O)CO)O)O)O", "mass": 1841.66, "expression": [] }