BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

D-3-Phenyllactic Acid

Graphical representations:

D-3-Phenyllactic acid image

Molecular Formula: C9 H10 O3

Natural Isotopic Abundance Mass: 166.1739

Mono-Isotopic Molecular Masses:

  • C12N14: 166.0629941873
  • C13N14: 175.0931877275
  • C12N15: 166.0629941873
  • C13N15: 175.0931877275

InCHi String:

Canonical SMILES: C1=CC=C(C=C1)CC(C(=O)O)O

Isomeric SMILES: C1=CC=C(C=C1)C[C@H](C(=O)O)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
D-3-Phenyllactic acid

PubChem Substance (SID):   24887376   8706929   8147303
PubChem Compound (CID):   643327
KEGG: Compound ID   n/a
CAS Registry IDs:   828-01-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 78841_FLUKA   ChEBI CHEBI:32978   ChemSpider 558480   DiscoveryGate 643327   NMRShiftDB 20033059

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.