RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0188062
RefMet namealpha-CEHC glucuronide
Systematic name(2S,3S,4S,5R,6S)-6-[(2S)-2-(2-carboxyethyl)-2,5,7,8-tetramethyl-chroman-6-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SynonymsPubChem Synonyms
Exact mass454.183900 (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
FormulaC22H30O10View other entries in RefMet with this formula
Molecular descriptors
Molfile206769 (Download molfile/View MW Metabolite Database details)
InChI
InChIKeyMWDYOFPRWKTECC-XOIOWARXSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCc1c(C)c2c(CC[C@@](C)(CCC(=O)O)O2)c(C)c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassOrganoheterocyclic compounds
Main ClassBenzopyrans
Sub Class1-Benzopyrans
Distribution of alpha-CEHC glucuronide 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 alpha-CEHC glucuronide
External Links
Pubchem CID134819285
ChEBI ID188432
HMDB IDHMDB0062445
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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