1.0 2020-05-06 19:43:22 UTC 2020-05-07 14:45:16 UTC BMDB0109715 beta-Mannosylglycerate C9H16O9 268.218 268.079432095 (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,3-dihydroxypropanoate (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,3-dihydroxypropanoate OCC(O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O InChI=1S/C9H16O9/c10-1-3(12)8(16)18-9-7(15)6(14)5(13)4(2-11)17-9/h3-7,9-15H,1-2H2/t3?,4-,5-,6+,7+,9+/m1/s1 UKNDPWQFDLJVSJ-DCTWQTBASA-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 Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Glyceric_acid Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives Monosaccharide Organic oxide Organoheterocyclic compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Sugar acid Aliphatic heteromonocyclic compounds logp -2.70 ALOGPS logs 0.10 ALOGPS logp -3.8 ChemAxon pka_strongest_acidic 11.74 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,3-dihydroxypropanoate ChemAxon average_mass 268.218 ChemAxon mono_mass 268.079432095 ChemAxon smiles OCC(O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ChemAxon formula C9H16O9 ChemAxon inchi InChI=1S/C9H16O9/c10-1-3(12)8(16)18-9-7(15)6(14)5(13)4(2-11)17-9/h3-7,9-15H,1-2H2/t3?,4-,5-,6+,7+,9+/m1/s1 ChemAxon inchikey UKNDPWQFDLJVSJ-DCTWQTBASA-N ChemAxon polar_surface_area 156.91 ChemAxon refractivity 52.81 ChemAxon polarizability 23.65 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 8 ChemAxon donor_count 6 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 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 8010839 9835118 140436