1.0 2016-09-30 23:03:21 UTC 2020-05-11 20:53:47 UTC BMDB0003254 BMDB03254 Muramic acid Muramate (+)-Muramate (+)-Muramic acid 3-O-alpha-Carboxyethyl-D-glucosamine 3-O-alpha-Carboxyethyl-delta-glucosamine Muramic acid hydrate Murexide (2R)-2-{[(2R,3R,4S,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoate C9H17NO7 251.2338 251.100501903 (2R)-2-{[(2R,3R,4S,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid (2R)-2-{[(2R,3R,4S,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid 1114-41-6 C[C@@H](O[C@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(O)=O InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7+,9-/m1/s1 MSFSPUZXLOGKHJ-LEISLEKSSA-N belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar acids and derivatives Amino acids Aminosaccharides Carbonyl compounds Carboxylic acids Dialkyl ethers Hemiacetals Hexoses Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Primary alcohols Secondary alcohols Alcohol Aliphatic heteromonocyclic compound Amine Amino acid Amino acid or derivatives Amino saccharide Carbonyl group Carboxylic acid Carboxylic acid derivative Dialkyl ether Ether Hemiacetal Hexose monosaccharide Hydrocarbon derivative Monocarboxylic acid or derivatives Monosaccharide Muramic_acid Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Primary alcohol Primary aliphatic amine Primary amine Secondary alcohol Sugar acid Aliphatic heteromonocyclic compounds Solid melting_point 153 °C logp -3.13 ALOGPS logs -0.22 ALOGPS logp -4.6 ChemAxon pka_strongest_acidic 3.33 ChemAxon pka_strongest_basic 8.12 ChemAxon iupac (2R)-2-{[(2R,3R,4S,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid ChemAxon average_mass 251.2338 ChemAxon mono_mass 251.100501903 ChemAxon smiles C[C@@H](O[C@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(O)=O ChemAxon formula C9H17NO7 ChemAxon inchi InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7+,9-/m1/s1 ChemAxon inchikey MSFSPUZXLOGKHJ-LEISLEKSSA-N ChemAxon polar_surface_area 142.47 ChemAxon refractivity 52.91 ChemAxon polarizability 23.42 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrTwoD 1876 Specdb::CMs 24846 Specdb::CMs 38557 Specdb::CMs 152006 Specdb::MsMs 321052 Specdb::MsMs 321053 Specdb::MsMs 321054 Specdb::MsMs 368584 Specdb::MsMs 368585 Specdb::MsMs 368586 Specdb::MsMs 2809982 Specdb::MsMs 2809983 Specdb::MsMs 2809984 Specdb::MsMs 2899668 Specdb::MsMs 2899669 Specdb::MsMs 2899670 Specdb::NmrOneD 1941 Specdb::NmrOneD 135460 Specdb::NmrOneD 135461 Specdb::NmrOneD 135462 Specdb::NmrOneD 135463 Specdb::NmrOneD 135464 Specdb::NmrOneD 135465 Specdb::NmrOneD 135466 Specdb::NmrOneD 135467 Specdb::NmrOneD 135468 Specdb::NmrOneD 135469 Specdb::NmrOneD 135470 Specdb::NmrOneD 135471 Specdb::NmrOneD 135472 Specdb::NmrOneD 135473 Specdb::NmrOneD 135474 Specdb::NmrOneD 135475 Specdb::NmrOneD 135476 Specdb::NmrOneD 135477 Specdb::NmrOneD 135478 Specdb::NmrOneD 135479 Spleen Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB023131 17216223 C06470 22833605 28118 C00019555 Muramic acid 3381