1.0 2020-05-06 19:45:42 UTC 2020-05-07 14:45:25 UTC BMDB0109754 Hydroxypropanedioic acid 2-Hydroxymalonate 2-Hydroxymalonic acid 2-Hydroxypropanedioic acid 2-Tartronic acid Tartronic acid Hydroxymalonic acid 2-Hydroxypropanedioate 2-Tartronate Tartronate Hydroxymalonate Hydroxypropanedioate Hydroxy-malonic acid Propanedioic acid, hydroxy- (9ci) Tartronic acid, 8ci C3H4O5 120.0609 120.005873238 2-hydroxypropanedioic acid tartronic acid 80-69-3 OC(C(O)=O)C(O)=O InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8) ROBFUDYVXSDBQM-UHFFFAOYSA-N belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Alpha hydroxy acids and derivatives Carboxylic acids Hydrocarbon derivatives Monosaccharides Organic oxides Secondary alcohols 1,3-dicarbonyl compound Alcohol Aliphatic acyclic compound Alpha-hydroxy acid Carbonyl group Carboxylic acid Dicarboxylic acid or derivatives Hydrocarbon derivative Hydroxy acid Monosaccharide Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Aliphatic acyclic compounds dicarboxylic acid logp -1.01 ALOGPS logs 0.18 ALOGPS logp -1 ChemAxon pka_strongest_acidic 2.16 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 2-hydroxypropanedioic acid ChemAxon average_mass 120.0609 ChemAxon mono_mass 120.005873238 ChemAxon smiles OC(C(O)=O)C(O)=O ChemAxon formula C3H4O5 ChemAxon inchi InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8) ChemAxon inchikey ROBFUDYVXSDBQM-UHFFFAOYSA-N ChemAxon polar_surface_area 94.83 ChemAxon refractivity 20.33 ChemAxon polarizability 8.96 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -2 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::EiMs 1937 Specdb::MsMs 12005 Specdb::MsMs 12006 Specdb::MsMs 12007 Specdb::MsMs 18677 Specdb::MsMs 18678 Specdb::MsMs 18679 Specdb::MsMs 438537 Specdb::MsMs 438538 Specdb::MsMs 438539 Specdb::MsMs 438540 Specdb::MsMs 438541 Specdb::MsMs 2432506 Specdb::MsMs 2432507 Specdb::MsMs 2432508 Specdb::MsMs 2502278 Specdb::MsMs 2502279 Specdb::MsMs 2502280 Specdb::MsIr 6859 Specdb::MsIr 6860 Specdb::MsIr 6861 Specdb::CMs 1099 Specdb::CMs 1182 Specdb::CMs 9840 Specdb::CMs 31649 Specdb::CMs 31650 Specdb::CMs 31898 Specdb::CMs 44266 Specdb::CMs 175380 Specdb::NmrOneD 130598 Specdb::NmrOneD 130599 Specdb::NmrOneD 130600 Specdb::NmrOneD 130601 Specdb::NmrOneD 130602 Specdb::NmrOneD 130603 Specdb::NmrOneD 130604 Specdb::NmrOneD 130605 Specdb::NmrOneD 130606 Specdb::NmrOneD 130607 Specdb::NmrOneD 130608 Specdb::NmrOneD 130609 Specdb::NmrOneD 130610 Specdb::NmrOneD 130611 Specdb::NmrOneD 130612 Specdb::NmrOneD 130613 Specdb::NmrOneD 130614 Specdb::NmrOneD 130615 Specdb::NmrOneD 130616 Specdb::NmrOneD 130617 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 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 FDB013880 44 16513 45 C02287 Hydroxymalonic_acid