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DL-3,4-dihydroxymandelic Acid
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-
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 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