bmse000962 Gentisaldehyde at BMRB

Gentisaldehyde

Gentisaldehyde; 2,5-Dihydroxybenzaldehyde; Gentisate aldehyde; Benzaldehyde, 2,5-dihydroxy-; gentisaldehyde; 2,5-dihydroxybenzaldehyde; 2,5-Dihydroxybenzaldehyde polymer; benzaldehyde, 2,5-dihydroxy-

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

Gentisaldehyde

InCHi String:
InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H

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.