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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DL-3,4-dihydroxymandelic Acid

Graphical representations:

DL-3,4-dihydroxymandelic acid image

View large 3D structure

Molecular Formula: C8 H8 O5

Natural Isotopic Abundance Mass: 184.14612

Mono-Isotopic Molecular Masses:

  • C12N14: 184.0371733673
  • C13N14: 192.0640120697
  • C12N15: 184.0371733673
  • C13N15: 192.0640120697

InChI String: InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/t7-/m1/s1

canonical and isomeric SMILES: C1=CC(=C(C=C1C(C(=O)O)O)O)O

PUBCHEM iupac CAS NAME: PUBCHEM iupac NAME
2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac TRADITIONAL NAME
2-(3,4-dihydroxyphenyl)-2-hydroxy-acetic acid

PUBCHEM iupac SYSTEMATIC NAME
2-(3,4-dihydroxyphenyl)-2-hydroxy-ethanoic acid

PubChem Substance (SID):   10411899   111677822   24849152
PubChem Compound (CID):   85782
KEGG: Compound ID   C07470
CAS Registry IDs:   775-01-9
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChEBI CHEBI:27637   MDL MFCD00004231   MMCD cq_04443   NIST 2121040238   Sigma-Aldrich 151610_ALDRICH

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