{ "glycoprotein": [], "number_monosaccharides": 17, "inchi_key": { "url": "https://pubchem.ncbi.nlm.nih.gov/compound/GEHYCYFRNZUYAY-LVRVIRQYSA-N", "key": "GEHYCYFRNZUYAY-LVRVIRQYSA-N" }, "classification": [ { "subtype": { "url": "http://bioportal.bioontology.org/ontologies/GLYCO/?p=classes&conceptid=complex_N-glycan&jump_to_nav=true", "name": "Complex" }, "type": { "url": "http://bioportal.bioontology.org/ontologies/GLYCO/?p=classes&conceptid=N-glycan&jump_to_nav=true", "name": "N-linked" } } ], "mass_pme": 4406.22, "names": [], "fully_determined": "yes", "keywords": [ "fully_determined" ], "wurcs": "WURCS=2.0/6,17,16/[h2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-2-5-6-4-2-5-6-2-5-6/a4-b1_b4-c1_c3-d1_c6-k1_d2-e1_d6-h1_e4-f1_f3-g2_h4-i1_i3-j2_k2-l1_k4-o1_l4-m1_m6-n2_o4-p1_p6-q2", "species": [ { "common_name": "Human", "annotation_category": "Direct", "evidence": [ { "url": "https://glytoucan.org/Structures/Glycans/G12631FF", "id": "G12631FF", "database": "GlyTouCan" } ], "taxid": 9606, "name": "Homo sapiens" } ], "publication": [], "subsumption": [ { "type": "topology", "id": "G42727HE", "relationship": "topology" }, { "type": "composition", "id": "G03918DZ", "relationship": "composition" } ], "enzyme": [], "motifs": [ { "synonym": "", "id": "GGM.000034", "name": "3-Sialyl-LN (type 2)" }, { "synonym": "", "id": "GGM.000052", "name": "Polysialic acid" }, { "synonym": "N-acetyllactosamine", "id": "GGM.000001", "name": "Type 2 LN" } ], "glytoucan_ac": "G12631FF", "composition": [ { "residue": "hexnac", "count": 6, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/899", "name": "N-Acetylhexosamine", "cid": "899" }, { "residue": "p", "count": 0, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/1061", "name": "Phosphate", "cid": "1061" }, { "residue": "dhex", "count": 0, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/840", "name": "6-Deoxy-Hexose", "cid": "840" }, { "residue": "neugc", "count": 0, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/440001", "name": "N-Glycolyl-Neuraminic Acid", "cid": "440001" }, { "residue": "hex", "count": 7, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/206", "name": "Hexose", "cid": "206" }, { "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": "s", "count": 0, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/1117", "name": "Sulfate", "cid": "1117" }, { "residue": "neuac", "count": 4, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/439197", "name": "N-Acetyl-Neuraminic Acid", "cid": "439197" }, { "residue": "hexa", "count": 0, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/610", "name": "Hexuronic Acid", "cid": "610" } ], "interactions": [], "residues": [], "glycam": "", "inchi": "InChI=1S/C134H220N10O98/c1-33(159)135-43(15-145)74(178)99(52(177)20-150)227-116-70(141-39(7)165)86(190)103(58(26-156)218-116)231-122-96(200)110(234-126-113(235-118-72(143-41(9)167)89(193)104(59(27-157)220-118)233-124-98(202)112(83(187)54(22-152)216-124)242-134(130(209)210)14-47(172)68(139-37(5)163)109(240-134)78(182)51(176)19-149)92(196)81(185)61(226-126)29-211-115-69(140-38(6)164)85(189)100(55(23-153)217-115)232-123-97(201)111(82(186)53(21-151)215-123)241-133(129(207)208)13-46(171)67(138-36(4)162)108(239-133)77(181)50(175)18-148)84(188)62(223-122)30-212-125-114(236-119-73(144-42(10)168)88(192)102(57(25-155)221-119)230-121-94(198)91(195)80(184)64(225-121)32-214-132(128(205)206)12-45(170)66(137-35(3)161)107(238-132)76(180)49(174)17-147)95(199)105(60(28-158)222-125)228-117-71(142-40(8)166)87(191)101(56(24-154)219-117)229-120-93(197)90(194)79(183)63(224-120)31-213-131(127(203)204)11-44(169)65(136-34(2)160)106(237-131)75(179)48(173)16-146/h43-126,145-158,169-202H,11-32H2,1-10H3,(H,135,159)(H,136,160)(H,137,161)(H,138,162)(H,139,163)(H,140,164)(H,141,165)(H,142,166)(H,143,167)(H,144,168)(H,203,204)(H,205,206)(H,207,208)(H,209,210)/t43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81+,82-,83-,84+,85+,86+,87+,88+,89+,90-,91-,92-,93+,94+,95-,96-,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110-,111-,112-,113-,114-,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126+,131+,132+,133-,134-/m0/s1", "crossref": [ { "url": "https://pubchem.ncbi.nlm.nih.gov/compound/91847298", "id": "91847298", "database": "PubChem Compound" }, { "url": "https://pubchem.ncbi.nlm.nih.gov/substance/252278552", "id": "252278552", "database": "PubChem Substance" }, { "url": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=147902", "id": "147902", "database": "ChEBI" }, { "url": "https://glytoucan.org/Structures/Glycans/G12631FF", "id": "G12631FF", "database": "GlyTouCan" }, { "url": "http://www.glycosciences.de/database/start.php?action=explore_linucsid&linucsid=15774", "id": "15774", "database": "Glycosciences.de" }, { "url": "https://www.genome.jp/dbget-bin/www_bget?carbbank+5476", "id": "5476", "database": "CarbBank" }, { "url": "https://www.glygen.org/glycan/G12631FF", "id": "G12631FF", "database": "GNOme" } ], "tool_support": { "sandbox": "no", "gnome": "yes" }, "glycoct": "RES 1b:o-dglc-HEX-0:0|1:aldi 2s:n-acetyl 3b:b-dglc-HEX-1:5 4s:n-acetyl 5b:b-dman-HEX-1:5 6b:a-dman-HEX-1:5 7b:b-dglc-HEX-1:5 8s:n-acetyl 9b:b-dgal-HEX-1:5 10b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d 11s:n-acetyl 12b:b-dglc-HEX-1:5 13s:n-acetyl 14b:b-dgal-HEX-1:5 15b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d 16s:n-acetyl 17b:a-dman-HEX-1:5 18b:b-dglc-HEX-1:5 19s:n-acetyl 20b:b-dgal-HEX-1:5 21b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d 22s:n-acetyl 23b:b-dglc-HEX-1:5 24s:n-acetyl 25b:b-dgal-HEX-1:5 26b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d 27s:n-acetyl LIN 1:1d(2+1)2n 2:1o(4+1)3d 3:3d(2+1)4n 4:3o(4+1)5d 5:5o(3+1)6d 6:6o(2+1)7d 7:7d(2+1)8n 8:7o(4+1)9d 9:9o(3+2)10d 10:10d(5+1)11n 11:6o(6+1)12d 12:12d(2+1)13n 13:12o(4+1)14d 14:14o(3+2)15d 15:15d(5+1)16n 16:5o(6+1)17d 17:17o(2+1)18d 18:18d(2+1)19n 19:18o(4+1)20d 20:20o(6+2)21d 21:21d(5+1)22n 22:17o(4+1)23d 23:23d(2+1)24n 24:23o(4+1)25d 25:25o(6+2)26d 26:26d(5+1)27n", "iupac": "alpha-D-NeupAc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)[alpha-D-NeupAc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->3)[alpha-D-NeupAc-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)[alpha-D-NeupAc-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-?-D-GlcNAc-(?->", "smiles_isomeric": "CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@H]4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)OC[C@@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)O[C@@H]9[C@H](O[C@H]([C@@H]([C@H]9O)NC(=O)C)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)NC(=O)C)O)CO)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)CO)CO)O)O)O)O", "mass": 3537.25, "expression": [] }