1.0 2020-05-06 19:42:57 UTC 2020-05-07 14:45:12 UTC BMDB0109707 3,5-Dihydroxyphenylglycine 2-Amino-2-(3,5-dihydroxyphenyl)acetate C8H9NO4 183.163 183.053157774 2-amino-2-(3,5-dihydroxyphenyl)acetic acid dihydroxyphenylglycine NC(C(O)=O)C1=CC(O)=CC(O)=C1 InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13) HOOWCUZPEFNHDT-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Amino acids Aralkylamines Benzene and substituted derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Resorcinols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alpha-amino acid Amine Amino acid Aralkylamine Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Primary aliphatic amine Primary amine Resorcinol Aromatic homomonocyclic compounds logp -2.40 ALOGPS logs -1.35 ALOGPS logp -2.1 ChemAxon pka_strongest_acidic 1.37 ChemAxon pka_strongest_basic 7.88 ChemAxon iupac 2-amino-2-(3,5-dihydroxyphenyl)acetic acid ChemAxon average_mass 183.163 ChemAxon mono_mass 183.053157774 ChemAxon smiles NC(C(O)=O)C1=CC(O)=CC(O)=C1 ChemAxon formula C8H9NO4 ChemAxon inchi InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13) ChemAxon inchikey HOOWCUZPEFNHDT-UHFFFAOYSA-N ChemAxon polar_surface_area 103.78 ChemAxon refractivity 44.32 ChemAxon polarizability 17.09 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 4 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::MsMs 3391792 Specdb::MsMs 3391793 Specdb::MsMs 3391794 Specdb::MsMs 3391795 Specdb::MsMs 3391796 Specdb::MsMs 3391797 Specdb::CMs 111181 Specdb::CMs 124342 Specdb::CMs 806660 Specdb::CMs 806661 Specdb::CMs 806662 Specdb::CMs 806663 Specdb::CMs 806664 Specdb::CMs 806665 Specdb::CMs 806666 Specdb::CMs 806667 Specdb::CMs 806668 Specdb::CMs 806669 Specdb::CMs 806670 Specdb::CMs 806671 Specdb::CMs 806672 Specdb::CMs 806673 Specdb::CMs 806674 Specdb::CMs 806675 Specdb::CMs 806676 Specdb::CMs 806677 Specdb::CMs 806678 Specdb::CMs 806679 Specdb::CMs 806680 Specdb::CMs 806681 Specdb::CMs 806682 Specdb::NmrOneD 182661 Specdb::NmrOneD 182662 Specdb::NmrOneD 182663 Specdb::NmrOneD 182664 Specdb::NmrOneD 182665 Specdb::NmrOneD 182666 Specdb::NmrOneD 182667 Specdb::NmrOneD 182668 Specdb::NmrOneD 182669 Specdb::NmrOneD 182670 Specdb::NmrOneD 182671 Specdb::NmrOneD 182672 Specdb::NmrOneD 182673 Specdb::NmrOneD 182674 Specdb::NmrOneD 182675 Specdb::NmrOneD 182676 Specdb::NmrOneD 182677 Specdb::NmrOneD 182678 Specdb::NmrOneD 182679 Specdb::NmrOneD 182680 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 97113 108001