BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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O-acetyl-L-serine

O-acetyl-L-serine synonyms

O-Acetyl-L-serine hydrochloride

Wikipedia:

Graphical representations:

O-acetyl-L-serine image

View large 3D structure

Molecular Formula: C5 H10 N O4 Cl

Natural Isotopic Abundance Mass: 183.5902

Mono-Isotopic Molecular Masses:

  • C12N14: 169.0267615194
  • C13N14: 174.0435357084
  • C12N15: 184.0268704178
  • C13N15: 189.0436446068

InChI String: InChI=1S/C5H9NO4.ClH/c1-3(7)10-2-4(6)5(8)9;/h4H,2,6H2,1H3,(H,8,9);1H/t4-;/m0./s1

Canonical and Isomeric SMILES: CC(=O)OCC(C(=O)O)N.Cl

PUBCHEM iupac NAME
3-acetyloxy-2-aminopropanoic acid hydrochloride

PUBCHEM iupac TRADITIONAL NAME
3-acetoxy-2-amino-propionic acid hydrochloride

PUBCHEM iupac OPENEYE NAME
3-acetoxy-2-amino-propanoic acid hydrochloride

PUBCHEM iupac CAS NAME
3-acetoxy-2-aminopropanoic acid hydrochloride

PUBCHEM iupac SYSTEMATIC NAME
3-acetyloxy-2-azanyl-propanoic acid hydrochloride

PubChem Substance (SID):   24891072   83613306
PubChem Compound (CID):   16218942
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich A6262_SIGMA   Ambinter LT03328311   MMCD cq_00666   MDL MFCD00060169

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773