1.0 2011-09-21 00:37:50 UTC 2015-07-21 06:57:57 UTC FDB023975 Sialyl-Lewis X Carbohydrate antigen which is accumulated in various human cancer tissues and secreted into the blood stream. The carbohydrate moiety can be further modified with fucose or sialic acid. Monoclonal antibodies have been determined which can discriminate each subgroup of this antigen in the sera of cancer patients. Sialyl SSEA-1 antigen is particularly elevated in the sera of patients with a variety of tumors. [HMDB] 3'-Sialyl-Lewis X 3'-Sialyl-Lewis-X tetrasaccharide 3'-SLeX a-NeuNAc-(2>3)-b-D-Gal-(1>4)(a-L-Fuc-[1>3])-D-GlcNAc alpha-NeuNAc-(2>3)-beta-delta-Gal-(1>4)(a-L-Fuc-[1>3])-delta-GlcNAc Sialyl lex tri SLEX SSEA 1 C31H52N2O23 820.7442 820.29608598 (2S,4S,5R,6R)-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R)-5-acetamido-1,2-dihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid sialyl-lewis X 98603-84-0 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](NC(C)=O)C=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)53-24(12(5-34)32-10(2)38)25(15(42)7-36)54-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,31-/m0/s1 LAQPKDLYOBZWBT-NYLDSJSYSA-N belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Glutamine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteropolycyclic compounds Amino acids Amino fatty acids Aminobenzamides Aminopyrimidines and derivatives Aniline and substituted anilines Azacyclic compounds Benzoyl derivatives Beta-keto acids and derivatives Carboxylic acid anhydrides Carboxylic acids Dicarboximides Gamma-amino ketones Gamma-keto acids and derivatives Glutamic acid and derivatives Heteroaromatic compounds Hippuric acids and derivatives Hydrocarbon derivatives L-alpha-amino acids Monoalkylamines N-acyl amines N-substituted carboxylic acid imides Organic oxides Organopnictogen compounds Phenylalkylamines Pterins and derivatives Pyrazines Pyrimidones Secondary alkylarylamines Vinylogous amides Alpha-amino acid Amine Amino acid Amino fatty acid Aminobenzamide Aminobenzoic acid or derivatives Aminopyrimidine Aniline or substituted anilines Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Benzoic acid or derivatives Benzoyl Beta-keto acid Carbonyl group Carboxylic acid Carboxylic acid anhydride Carboxylic acid imide Carboxylic acid imide, n-substituted Dicarboximide Fatty acyl Gamma-aminoketone Gamma-keto acid Glutamic acid or derivatives Glutamine or derivatives Heteroaromatic compound Hippuric acid or derivatives Hydrocarbon derivative Keto acid Ketone L-alpha-amino acid Monocyclic benzene moiety N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylalkylamine Primary aliphatic amine Primary amine Pteridine Pterin Pyrazine Pyrimidine Pyrimidone Secondary aliphatic/aromatic amine Secondary amine Vinylogous amide Solid logp -2.69 ALOGPS logs -1.26 ALOGPS solubility 4.55e+01 g/l ALOGPS logp -8.8 ChemAxon pka_strongest_acidic 2.84 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,4S,5R,6R)-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R)-5-acetamido-1,2-dihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid ChemAxon average_mass 820.7442 ChemAxon mono_mass 820.29608598 ChemAxon smiles [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](NC(C)=O)C=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO ChemAxon formula C31H52N2O23 ChemAxon inchi InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)53-24(12(5-34)32-10(2)38)25(15(42)7-36)54-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,31-/m0/s1 ChemAxon inchikey LAQPKDLYOBZWBT-NYLDSJSYSA-N ChemAxon polar_surface_area 410.71 ChemAxon refractivity 172 ChemAxon polarizability 77.51 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 23 ChemAxon donor_count 15 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 305947 Specdb::MsMs 305948 Specdb::MsMs 305949 Specdb::MsMs 349450 Specdb::MsMs 349451 Specdb::MsMs 349452 Specdb::MsMs 2665855 Specdb::MsMs 2665856 Specdb::MsMs 2665857 Specdb::MsMs 3012233 Specdb::MsMs 3012234 Specdb::MsMs 3012235 Specdb::CMs 791165 Specdb::CMs 791166 Specdb::CMs 791167 Specdb::CMs 791168 Specdb::CMs 791169 Specdb::CMs 791170 Specdb::CMs 791171 Specdb::CMs 791172 Specdb::CMs 791173 Specdb::CMs 791174 Specdb::CMs 791175 Specdb::CMs 791176 Specdb::CMs 791177 Specdb::CMs 791178 Specdb::CMs 791179 Specdb::CMs 791180 Specdb::NmrOneD 80872 Specdb::NmrOneD 80873 Specdb::NmrOneD 80874 Specdb::NmrOneD 80875 Specdb::NmrOneD 80876 Specdb::NmrOneD 80877 Specdb::NmrOneD 80878 Specdb::NmrOneD 80879 Specdb::NmrOneD 80880 Specdb::NmrOneD 80881 Specdb::NmrOneD 80882 Specdb::NmrOneD 80883 Specdb::NmrOneD 80884 Specdb::NmrOneD 80885 Specdb::NmrOneD 80886 Specdb::NmrOneD 80887 Specdb::NmrOneD 80888 Specdb::NmrOneD 80889 Specdb::NmrOneD 80890 Specdb::NmrOneD 80891 HMDB06565 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823 P-selectin P16109 SELP Type 2 lactosamine alpha-2,3-sialyltransferase Q9Y274 ST3GAL6