1.0 2018-06-25 21:57:30 UTC 2020-03-13 17:34:30 UTC BMDB0062194 BMDB62194 Glucaric acid-1,4-lactone D-Glucaro-1,4-lactone, also known as saccharolactone or 1,4-D-glucarolactone, belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. D-Glucaro-1,4-lactone is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1,4-D-Glucarolactone 1,4-Glucarolactone D-Saccharolactone Saccharolactone Saccharolactone, monocalcium salt, (D)-isomer Saccharolactone, (D)-isomer Saccharolactone, monosodium salt, (D)-isomer Glucarate-1,4-lactone C6H8O7 192.1235 192.02700261 (2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid (S)-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl](hydroxy)acetic acid 5027-63-4 [H][C@@](O)(C(O)=O)[C@@]1([H])OC(=O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4+/m1/s1 XECPAIJNBXCOBO-MMPJQOAZSA-N belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones Alpha hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Oxacyclic compounds Secondary alcohols Tetrahydrofurans Alcohol Aliphatic heteromonocyclic compound Alpha-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Gamma butyrolactone Hydrocarbon derivative Hydroxy acid Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Secondary alcohol Tetrahydrofuran Aliphatic heteromonocyclic compounds aldarolactone delta-lactone logp -1.89 ALOGPS logs -0.08 ALOGPS logp -2.4 ChemAxon pka_strongest_acidic 3.06 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid ChemAxon average_mass 192.1235 ChemAxon mono_mass 192.02700261 ChemAxon smiles [H][C@@](O)(C(O)=O)[C@@]1([H])OC(=O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C6H8O7 ChemAxon inchi InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4+/m1/s1 ChemAxon inchikey XECPAIJNBXCOBO-MMPJQOAZSA-N ChemAxon polar_surface_area 124.29 ChemAxon refractivity 34.65 ChemAxon polarizability 15.62 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -1 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::MsIr 9425 Specdb::MsIr 9426 Specdb::MsIr 9427 Specdb::CMs 1673 Specdb::CMs 17487 Specdb::CMs 47592 Specdb::CMs 130699 Specdb::CMs 138433 Specdb::MsMs 304672 Specdb::MsMs 304673 Specdb::MsMs 304674 Specdb::MsMs 347944 Specdb::MsMs 347945 Specdb::MsMs 347946 Specdb::MsMs 2695035 Specdb::MsMs 2695036 Specdb::MsMs 2695037 Specdb::MsMs 2986372 Specdb::MsMs 2986373 Specdb::MsMs 2986374 Specdb::NmrOneD 50262 Specdb::NmrOneD 50263 Specdb::NmrOneD 50264 Specdb::NmrOneD 50265 Specdb::NmrOneD 50266 Specdb::NmrOneD 50267 Specdb::NmrOneD 50268 Specdb::NmrOneD 50269 Specdb::NmrOneD 50270 Specdb::NmrOneD 50271 Specdb::NmrOneD 50272 Specdb::NmrOneD 50273 Specdb::NmrOneD 50274 Specdb::NmrOneD 50275 Specdb::NmrOneD 50276 Specdb::NmrOneD 50277 Specdb::NmrOneD 50278 Specdb::NmrOneD 50279 Specdb::NmrOneD 50280 Specdb::NmrOneD 50281 Milk Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. 23438684 109061 FDB098184 122306 85805 CPD-17141 Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. 23438684