1.0 2020-05-06 19:45:49 UTC 2020-05-07 14:45:22 UTC BMDB0109756 DL-Threo-beta-Hydroxyaspartic acid 3-Aminomalic acid beta-Hydroxyaspartic acid 3-Aminomalate b-Hydroxyaspartate b-Hydroxyaspartic acid beta-Hydroxyaspartate Β-hydroxyaspartate Β-hydroxyaspartic acid 3-Hydroxyaspartate 3-Hydroxyaspartic acid, (erythro)-isomer 3-Hydroxyaspartic acid, (erythro-D)-isomer 3-Hydroxyaspartic acid, (erythro-DL)-isomer 3-Hydroxyaspartic acid, (erythro-L)-isomer 3-Hydroxyaspartic acid, (threo-DL)-isomer 3-Hydroxyaspartic acid, (threo-L)-isomer DL-threo-3-Hydroxyaspartic acid L-erythro-3-Hydroxyaspartate L-threo-beta-Hydroxyaspartic acid erythro-beta-Hydroxyaspartic acid threo-THA threo-beta-Aspartate threo-Hydroxyaspartic acid 3-Hydroxy-L-aspartate C4H7NO5 149.102 149.032422329 2-amino-3-hydroxybutanedioic acid β-hydroxyaspartic acid 1860-87-3 NC(C(O)C(O)=O)C(O)=O InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10) YYLQUHNPNCGKJQ-UHFFFAOYSA-N belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aspartic acid and derivatives Alpha amino acids Alpha hydroxy acids and derivatives Amino acids Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Fatty acids and conjugates Hydrocarbon derivatives Monoalkylamines Monosaccharides Organic oxides Organopnictogen compounds Secondary alcohols Short-chain hydroxy acids and derivatives Alcohol Aliphatic acyclic compound Alpha-amino acid Alpha-hydroxy acid Amine Amino acid Aspartic acid or derivatives Beta-hydroxy acid Carbonyl group Carboxylic acid Dicarboxylic acid or derivatives Fatty acid Hydrocarbon derivative Hydroxy acid Monosaccharide Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Secondary alcohol Short-chain hydroxy acid Aliphatic acyclic compounds C4-dicarboxylic acid amino dicarboxylic acid aspartic acid derivative hydroxy-amino acid logp -3.43 ALOGPS logs -0.13 ALOGPS logp -4.4 ChemAxon pka_strongest_acidic 2.57 ChemAxon pka_strongest_basic 9.08 ChemAxon iupac 2-amino-3-hydroxybutanedioic acid ChemAxon average_mass 149.102 ChemAxon mono_mass 149.032422329 ChemAxon smiles NC(C(O)C(O)=O)C(O)=O ChemAxon formula C4H7NO5 ChemAxon inchi InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10) ChemAxon inchikey YYLQUHNPNCGKJQ-UHFFFAOYSA-N ChemAxon polar_surface_area 120.85 ChemAxon refractivity 27.87 ChemAxon polarizability 11.8 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 6 ChemAxon donor_count 4 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::MsMs 3403213 Specdb::MsMs 3403214 Specdb::MsMs 3403215 Specdb::MsMs 3403216 Specdb::MsMs 3403217 Specdb::MsMs 3403218 Specdb::NmrOneD 208827 Specdb::NmrOneD 208828 Specdb::NmrOneD 208829 Specdb::NmrOneD 208830 Specdb::NmrOneD 208831 Specdb::NmrOneD 208832 Specdb::NmrOneD 208833 Specdb::NmrOneD 208834 Specdb::NmrOneD 208835 Specdb::NmrOneD 208836 Specdb::NmrOneD 208837 Specdb::NmrOneD 208838 Specdb::NmrOneD 208839 Specdb::NmrOneD 208840 Specdb::NmrOneD 208841 Specdb::NmrOneD 208842 Specdb::NmrOneD 208843 Specdb::NmrOneD 208844 Specdb::NmrOneD 208845 Specdb::NmrOneD 208846 Specdb::CMs 109513 Specdb::CMs 122308 Specdb::CMs 124057 Specdb::CMs 126318 Specdb::CMs 817483 Specdb::CMs 817484 Specdb::CMs 817485 Specdb::CMs 817486 Specdb::CMs 817487 Specdb::CMs 817488 Specdb::CMs 817489 Specdb::CMs 817490 Specdb::CMs 817491 Specdb::CMs 817492 Specdb::CMs 817493 Specdb::CMs 817494 Specdb::CMs 817495 Specdb::CMs 817496 Specdb::CMs 817497 Specdb::CMs 817498 Specdb::CMs 817499 Specdb::CMs 817500 Specdb::CMs 817501 Specdb::CMs 817502 Specdb::CMs 817503 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 5232 83981 C00018064