BMRB

Biological Magnetic Resonance Data Bank


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

Gentisaldehyde

Graphical representations:

Gentisaldehyde image

Molecular Formula: C7 H6 O3

Natural Isotopic Abundance Mass: 138.12074

Mono-Isotopic Molecular Masses:

  • C12N14: 138.0316940589
  • C13N14: 145.0551779235
  • C12N15: 138.0316940589
  • C13N15: 145.0551779235

InCHi String:

canonical and isomeric SMILES: C1=CC(=C(C=C1O)C=O)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2,5-dihydroxybenzaldehyde

PUBCHEM iupac SYSTEMATIC NAME
2,5-bis(oxidanyl)benzaldehyde

PubChem Substance (SID):   144080963   840419   7911
PubChem Compound (CID):   70949
KEGG: Compound ID   C05585
CAS Registry IDs:   1194-98-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 1194-98-5   MMCD cq_03130   MDL number MFCD00003333   Beilstein Registry Number 1363961   Sigma-Aldrich D108200_ALDRICH   811 HMDB04062   ChEBI CHEBI:28508   ZINC ZINC00895809   ChemIDplus 0001194985   ChEMBL CHEMBL243186   814 49429619   ChemSpider 64111   EINECS 214-789-6   NMRShiftDB 20035549   NIST Chemistry WebBook 2016801733

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.