RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0188071
RefMet namedelta-CEHC
Systematic name3-(6-hydroxy-2,8-dimethyl-chroman-2-yl)propanoic acid
SynonymsPubChem Synonyms
Exact mass250.120510 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC14H18O4View other entries in RefMet with this formula
Molecular descriptors
Molfile206778 (Download molfile/View MW Metabolite Database details)
InChI
InChIKeyBNVXCCQXUZCRSR-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCc1cc(cc2CCC(C)(CCC(=O)O)Oc12)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassOrganoheterocyclic compounds
Main ClassBenzopyrans
Sub Class1-Benzopyrans
Distribution of delta-CEHC 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 delta-CEHC
External Links
Pubchem CID11536125
ChEBI ID193172
HMDB IDHMDB0242106
Chemspider ID9710906
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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