1.0 2011-09-21 01:46:08 UTC 2015-07-21 06:59:33 UTC FDB028851 CMP-N-glycoloylneuraminate CMP-N-glycoloylneuraminate is an intermediate in Aminosugars metabolism. It is generated from CMP-N-acetylneuraminate via the enzyme CMP-N-acetylneuraminate monooxygenase (EC 1.14.18.2). CMP-N-glycoloylneuraminate can be converted to N-Glycolylneuraminate via the enzyme N-acylneuraminate cytidylyltransferase (EC 2.7.7.43). [HMDB] (2R,4S,5R,6R)-2-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}inato)oxy]-4-hydroxy-5-(2-hydroxyacetamido)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate CMP-n-glycolylneuraminate CMP-n-glycolylneuraminic acid CMP-Neu5Gc CMP-neungc Cytidine monoate-N-glycoloylneuraminic acid Cytidine monophosphate-n-glycoloylneuraminic acid C20H31N4O17P 630.4505 630.142182098 (2S,4S,6R)-6-[(1S,2S)-3-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-1,2-dihydroxypropyl]-2,4-dihydroxy-5-(2-hydroxyacetamido)oxane-2-carboxylic acid (2S,4S,6R)-6-[(1S,2S)-3-({[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-(2-hydroxyacetamido)oxane-2-carboxylic acid 98300-80-2 NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OC[C@H](O)[C@H](O)[C@@H]2O[C@@](O)(C[C@H](O)C2NC(=O)CO)C(O)=O)[C@@H](O)[C@H]1O InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(34)22-10)17-15(31)14(30)9(40-17)6-39-42(36,37)38-5-8(27)13(29)16-12(23-11(28)4-25)7(26)3-20(35,41-16)18(32)33/h1-2,7-9,12-17,25-27,29-31,35H,3-6H2,(H,23,28)(H,32,33)(H,36,37)(H2,21,22,34)/t7-,8-,9+,12?,13-,14+,15+,16+,17+,20-/m0/s1 AOOQVSNKZOZOHI-LBTQWYOJSA-N belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Glycosylamines Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteropolycyclic compounds 6-alkylaminopurines Amines Aminopyrimidines and derivatives Azacyclic compounds Heteroaromatic compounds Hexoses Hydrocarbon derivatives Imidolactams N-substituted imidazoles Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols 6-alkylaminopurine 6-aminopurine Alcohol Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monosaccharide N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Oxacycle Oxane Polyol Primary alcohol Purine Pyrimidine Secondary alcohol Solid logp -2.89 ALOGPS logs -1.32 ALOGPS solubility 2.99e+01 g/l ALOGPS logp -6.4 ChemAxon pka_strongest_acidic 1.84 ChemAxon pka_strongest_basic -0.77 ChemAxon iupac (2S,4S,6R)-6-[(1S,2S)-3-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-1,2-dihydroxypropyl]-2,4-dihydroxy-5-(2-hydroxyacetamido)oxane-2-carboxylic acid ChemAxon average_mass 630.4505 ChemAxon mono_mass 630.142182098 ChemAxon smiles NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OC[C@H](O)[C@H](O)[C@@H]2O[C@@](O)(C[C@H](O)C2NC(=O)CO)C(O)=O)[C@@H](O)[C@H]1O ChemAxon formula C20H31N4O17P ChemAxon inchi InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(34)22-10)17-15(31)14(30)9(40-17)6-39-42(36,37)38-5-8(27)13(29)16-12(23-11(28)4-25)7(26)3-20(35,41-16)18(32)33/h1-2,7-9,12-17,25-27,29-31,35H,3-6H2,(H,23,28)(H,32,33)(H,36,37)(H2,21,22,34)/t7-,8-,9+,12?,13-,14+,15+,16+,17+,20-/m0/s1 ChemAxon inchikey AOOQVSNKZOZOHI-LBTQWYOJSA-N ChemAxon polar_surface_area 340.92 ChemAxon refractivity 127.12 ChemAxon polarizability 54.2 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 17 ChemAxon donor_count 11 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 95778 Specdb::NmrOneD 95779 Specdb::NmrOneD 95780 Specdb::NmrOneD 95781 Specdb::NmrOneD 95782 Specdb::NmrOneD 95783 Specdb::NmrOneD 95784 Specdb::NmrOneD 95785 Specdb::NmrOneD 95786 Specdb::NmrOneD 95787 Specdb::NmrOneD 95788 Specdb::NmrOneD 95789 Specdb::NmrOneD 95790 Specdb::NmrOneD 95791 Specdb::NmrOneD 95792 Specdb::NmrOneD 95793 Specdb::NmrOneD 95794 Specdb::NmrOneD 95795 Specdb::NmrOneD 95796 Specdb::NmrOneD 95797 Specdb::CMs 13921 Specdb::CMs 582027 Specdb::CMs 582028 Specdb::CMs 582029 Specdb::CMs 582030 Specdb::CMs 582031 Specdb::CMs 582032 Specdb::CMs 582033 Specdb::CMs 582034 Specdb::CMs 582035 Specdb::CMs 582036 Specdb::CMs 582037 Specdb::CMs 582038 Specdb::CMs 582039 Specdb::CMs 582040 Specdb::CMs 582041 Specdb::CMs 582042 Specdb::CMs 582043 Specdb::CMs 582044 Specdb::CMs 582045 Specdb::CMs 582046 Specdb::CMs 582047 Specdb::CMs 582048 Specdb::CMs 582049 Specdb::CMs 582050 Specdb::MsMs 296716 Specdb::MsMs 296717 Specdb::MsMs 296718 Specdb::MsMs 338065 Specdb::MsMs 338066 Specdb::MsMs 338067 Specdb::MsMs 2361383 Specdb::MsMs 2361384 Specdb::MsMs 2361385 Specdb::MsMs 2600957 Specdb::MsMs 2600958 Specdb::MsMs 2600959 HMDB12206 18098 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 N-acylneuraminate cytidylyltransferase Q8NFW8 CMAS