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Biological Magnetic Resonance Data Bank


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

DL-3,4-dihydroxymandelic Acid

DL-3,4-dihydroxymandelic Acid bmse000684 - Data

DL_3_4_dihydroxymandelic_acid synonyms

(3,4-dihydroxyphenyl)(hydroxy)acetic acid; 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid; 3,4-Dihydroxymandelate; 3,4-Dihydroxymandelic acid; Benzeneacetic acid, .alpha.,3,4-trihydroxy-; DL-3,4-Dihydroxymandelic acid; Dihydroxymandelic acid; Mandelic acid, 3,4-dihydroxy-

Wikipedia:

Graphical representations:

DL_3_4_dihydroxymandelic_acid

View large 3D structure

Molecular Formula: C8H8O5

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

CAS Registry number: 775-01-9
ChEBI: CHEBI:27637
KEGG Compound ID: C07470
MDL: MFCD00004231
MMCD: cq_04443
NIST: 2121040238
PubChem Compound (CID): 85782
Sigma-Aldrich: 151610_ALDRICH

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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)