RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0028185
RefMet nameVanillin
Systematic name4-hydroxy-3-methoxybenzaldehyde
SynonymsPubChem Synonyms
Exact mass152.047345 (neutral)
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View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC8H8O3View other entries in RefMet with this formula
Molecular descriptors
Molfile41989 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
InChIKeyMWOOGOJBHIARFG-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCOc1cc(ccc1O)C=O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassBenzenoids
Main ClassBenzenes
Sub ClassHydroxybenzoic acids
Distribution of Vanillin in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
PlatformPlatform (MS/NMR) used for detection
ChromatographyChromatography methods used for detection
StudiesNMDR Studies reporting Vanillin
External Links
Pubchem CID1183
ChEBI ID18346
KEGG IDC00755
HMDB IDHMDB0012308
Chemspider ID13860434
MetaCyc IDVANILLIN
PhytoHub DBPHUB000645
Spectral data for Vanillin standards
BMRB ID(NMR)View NMR spectra
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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