1.0 2016-09-30 23:00:49 UTC 2020-05-05 18:40:22 UTC BMDB0002545 BMDB02545 Galacturonic acid Aldehydo-D-galacturonate, also known as D-galacturonic acid or calcium pectate, belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. Aldehydo-D-galacturonate is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Aldehydo-D-galacturonate exists in all living species, ranging from bacteria to humans. (2S,3R,4S,5R)-2,3,4,5-Tetrahydroxy-6-oxohexanoic acid D-Galacturonic acid (2S,3R,4S,5R)-2,3,4,5-Tetrahydroxy-6-oxohexanoate D-Galacturonate Galacturonate DL-Galacturonic acid D-Galactopyranuronic acid Galacturonic acid, (D)-isomer Galacturonic acid, (alpha-D)-isomer Galacturonic acid, calcium, sodium salt, (D)-isomer Galacturonic acid, monosodium salt, (D)-isomer Aldehydo-D-galacturonate Polygalacturonic acid, aluminum salt Sodium pectate Galacturonan Homogalacturonan Pectic acid Polygalacturonic acid homopolymer Polygalacturonic acid, sulfated Calcium polygalacturonate Pectate Polygalacturonic acid Polygalacturonic acid, calcium salt Polygalacturonic acid, homopolymer sodium salt Sodium polygalacturonate Anhydrogalacturonic acid Calcium pectate Polygalacturonic acid, homopolymer (D)-isomer Aldehydo-D-galacturonic acid (DL)-Galacturonic acid (D)-Galacturonic acid Galacturonic acid C6H10O7 194.1394 194.042652674 (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid aldehydo-D-galacturonic acid 685-73-4 O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1 IAJILQKETJEXLJ-RSJOWCBRSA-N belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glucuronic acid derivatives Alpha hydroxy acids and derivatives Alpha-hydroxyaldehydes Beta hydroxy acids and derivatives Beta-hydroxy aldehydes Carboxylic acids Hexoses Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Medium-chain hydroxy acids and derivatives Monocarboxylic acids and derivatives Organic oxides Polyols Secondary alcohols Alcohol Aldehyde Aliphatic acyclic compound Alpha-hydroxy acid Alpha-hydroxyaldehyde Beta-hydroxy acid Beta-hydroxy aldehyde Carbonyl group Carboxylic acid Carboxylic acid derivative Fatty acid Fatty acyl Glucuronic acid or derivatives Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Hydroxy fatty acid Medium-chain fatty acid Medium-chain hydroxy acid Monocarboxylic acid or derivatives Monosaccharide Organic oxide Polyol Secondary alcohol Aliphatic acyclic compounds D-galacturonic acid Solid logp -2.32 ALOGPS logs -0.29 ALOGPS logp -3.2 ChemAxon pka_strongest_acidic 3.24 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid ChemAxon average_mass 194.1394 ChemAxon mono_mass 194.042652674 ChemAxon smiles O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O ChemAxon formula C6H10O7 ChemAxon inchi InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1 ChemAxon inchikey IAJILQKETJEXLJ-RSJOWCBRSA-N ChemAxon polar_surface_area 135.29 ChemAxon refractivity 37.21 ChemAxon polarizability 16.23 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 2603 Specdb::CMs 38440 Specdb::CMs 137371 Specdb::CMs 145105 Specdb::NmrTwoD 1831 Specdb::MsIr 1800 Specdb::MsIr 1801 Specdb::MsIr 1802 Specdb::NmrOneD 1895 Specdb::NmrOneD 122678 Specdb::NmrOneD 122679 Specdb::NmrOneD 122680 Specdb::NmrOneD 122681 Specdb::NmrOneD 122682 Specdb::NmrOneD 122683 Specdb::NmrOneD 122684 Specdb::NmrOneD 122685 Specdb::NmrOneD 122686 Specdb::NmrOneD 122687 Specdb::NmrOneD 122688 Specdb::NmrOneD 122689 Specdb::NmrOneD 122690 Specdb::NmrOneD 122691 Specdb::NmrOneD 122692 Specdb::NmrOneD 122693 Specdb::NmrOneD 122694 Specdb::NmrOneD 122695 Specdb::NmrOneD 122696 Specdb::NmrOneD 122697 Specdb::MsMs 2116 Specdb::MsMs 2117 Specdb::MsMs 2118 Specdb::MsMs 178512 Specdb::MsMs 178513 Specdb::MsMs 178514 Specdb::MsMs 180831 Specdb::MsMs 180832 Specdb::MsMs 180833 Specdb::MsMs 440116 Specdb::MsMs 2463831 Specdb::MsMs 2463832 Specdb::MsMs 2463833 Specdb::MsMs 2501960 Specdb::MsMs 2501961 Specdb::MsMs 2501962 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under corn stover based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under corn stover based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 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 76444 FDB001160 84740 47962 C08348 C00001120 D-Galacturonic acid 6713 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