bmse000684 DL-3,4-dihydroxymandelic acid at BMRB

DL-3,4-dihydroxymandelic acid

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

DL-3,4-dihydroxymandelic acid

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)

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

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

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

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

PubChem Substance (SID):   111677822   24849152   7906
PubChem Compound (CID):   85782
KEGG: Compound ID   C07470
CAS Registry IDs:   775-01-9
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 151610_ALDRICH   ChEBI CHEBI:27637   NIST 2121040238   MMCD cq_04443   MDL MFCD00004231

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.