BMRB

Biological Magnetic Resonance Data Bank


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

3,4-dihydroxyhydrocinnamate

Graphical representations:

3,4-dihydroxyhydrocinnamate image

Molecular Formula: C9 H10 O4

Natural Isotopic Abundance Mass: 182.1733

Mono-Isotopic Molecular Masses:

  • C12N14: 182.0579088094
  • C13N14: 191.0881023496
  • C12N15: 182.0579088094
  • C13N15: 191.0881023496

InCHi String: InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)

canonical and isomeric SMILES: C1=CC(=C(C=C1CCC(=O)O)O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
3-(3,4-dihydroxyphenyl)propanoic acid

PUBCHEM iupac TRADITIONAL NAME
3-(3,4-dihydroxyphenyl)propionic acid

PubChem Substance (SID):   111677818   8001576   6922699
PubChem Compound (CID):   348154
KEGG: Compound ID   C10447
CAS Registry IDs:   1078-61-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 102601_ALDRICH   ChEBI CHEBI:48400   NMRShiftDB 20039648   ChemDB 6680258   NIST 1802868986   MMCD cq_07112   MDL MFCD00002776

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.