BMRB

Biological Magnetic Resonance Data Bank


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

Vanillin

Graphical representations:

vanillin image

Molecular Formula: C8 H8 O3

Natural Isotopic Abundance Mass: 152.14732

Mono-Isotopic Molecular Masses:

  • C12N14: 152.0473441231
  • C13N14: 160.0741828255
  • C12N15: 152.0473441231
  • C13N15: 160.0741828255

InCHi String: InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

canonical and isomeric SMILES: COC1=C(C=CC(=C1)C=O)O

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
4-hydroxy-3-methoxybenzaldehyde

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
4-hydroxy-3-methoxy-benzaldehyde

PubChem Substance (SID):   111677740   10505673   7853382
PubChem Compound (CID):   1183
KEGG: Compound ID   D00091
CAS Registry IDs:   52447-63-9   121-33-5   8014-42-4
PDB Chemical Component   V55
Miscellaneous Databases and IDs:   Sigma-Aldrich V2375_SIGMA   ChEBI CHEBI:18346   ChemBank NCI60_001085   HSDB 1027   ChemIDplus 000121335   ChemSpider 13876438   EINECS 204-465-2   CCRIS 2687   NMRShiftDB 10008648   CambridgeSoft Corporation 10084   EPA DSSTox 1969   ZINC ZINC02567933   UM-BBD c0193   Beilstein Handbook Reference 4-08-00-01763   ChemDB 3969613   NCGC NCGC00091645-01   FEMA No. 3107   NIST Chemistry WebBook 1410779504

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.