1.0 2016-09-30 23:02:27 UTC 2020-05-11 20:49:09 UTC BMDB0003011 BMDB03011 O-Acetylserine O-Acetyl-L-serine, also known as serine acetate ester, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. O-Acetyl-L-serine is possibly soluble (in water) and a very strong basic compound (based on its pKa). O-Acetyl-L-serine exists in all living species, ranging from bacteria to humans. L-Serine, acetate (ester) O3-Acetyl-L-serine L-Serine, acetic acid (ester) O-Acetyl-L-serine O-Acetyl-serine O-Acetylserine hydrobromide, (D)-isomer O-Acetylserine, (L)-isomer Serine acetate ester O-Acetylserine C5H9NO4 147.1293 147.053157781 (2S)-3-(acetyloxy)-2-aminopropanoic acid O-acetyl-L-serine 5147-00-2 CC(=O)OC[C@H](N)C(O)=O InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 VZXPDPZARILFQX-BYPYZUCNSA-N belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids Amino acids Carbonyl compounds Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Aliphatic acyclic compound Amine Amino acid Carbonyl group Carboxylic acid Carboxylic acid ester Dicarboxylic acid or derivatives Hydrocarbon derivative L-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Aliphatic acyclic compounds acetate ester acetyl-L-serine Solid logp -2.85 ALOGPS logs 0.07 ALOGPS logp -3.4 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic 8.6 ChemAxon iupac (2S)-3-(acetyloxy)-2-aminopropanoic acid ChemAxon average_mass 147.1293 ChemAxon mono_mass 147.053157781 ChemAxon smiles CC(=O)OC[C@H](N)C(O)=O ChemAxon formula C5H9NO4 ChemAxon inchi InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 ChemAxon inchikey VZXPDPZARILFQX-BYPYZUCNSA-N ChemAxon polar_surface_area 89.62 ChemAxon refractivity 31.19 ChemAxon polarizability 13.44 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 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::MsIr 1858 Specdb::MsIr 1859 Specdb::MsIr 1860 Specdb::MsMs 6499 Specdb::MsMs 177954 Specdb::MsMs 177955 Specdb::MsMs 177956 Specdb::MsMs 180267 Specdb::MsMs 180268 Specdb::MsMs 180269 Specdb::MsMs 448112 Specdb::MsMs 1471189 Specdb::MsMs 2235801 Specdb::MsMs 2235862 Specdb::MsMs 2236103 Specdb::MsMs 2237259 Specdb::MsMs 2237498 Specdb::MsMs 2237553 Specdb::MsMs 2238271 Specdb::MsMs 2239328 Specdb::MsMs 2239949 Specdb::MsMs 2240261 Specdb::MsMs 2241428 Specdb::MsMs 2241742 Specdb::MsMs 2242072 Specdb::MsMs 2242322 Specdb::MsMs 2243559 Specdb::MsMs 2243817 Specdb::CMs 888 Specdb::CMs 889 Specdb::CMs 890 Specdb::CMs 1103 Specdb::CMs 2337 Specdb::CMs 30391 Specdb::CMs 30392 Specdb::CMs 30837 Specdb::CMs 31437 Specdb::CMs 38510 Specdb::CMs 150112 Specdb::NmrOneD 4928 Specdb::NmrOneD 129158 Specdb::NmrOneD 129159 Specdb::NmrOneD 129160 Specdb::NmrOneD 129161 Specdb::NmrOneD 129162 Specdb::NmrOneD 129163 Specdb::NmrOneD 129164 Specdb::NmrOneD 129165 Specdb::NmrOneD 129166 Specdb::NmrOneD 129167 Specdb::NmrOneD 129168 Specdb::NmrOneD 129169 Specdb::NmrOneD 129170 Specdb::NmrOneD 129171 Specdb::NmrOneD 129172 Specdb::NmrOneD 129173 Specdb::NmrOneD 129174 Specdb::NmrOneD 129175 Specdb::NmrOneD 129176 Specdb::NmrOneD 129177 Milk By UPLC-Q-TOF Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828 Prostate Tissue Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 C00979 FDB031064 DB01837 89874 99478 C00007459 17981 ACETYLSERINE O-Acetylserine 3270 Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828