RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200655
RefMet name	Cafestol
Systematic name	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 4-hydroxy-2-methylene-butanoate
Synonyms	PubChem Synonyms
Exact mass	316.203845 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C20H28O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68095 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	DNJVYWXIDISQRD-JUKDXYPLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@]12CCc3c(cco3)C1CC[C@]13C[C@@H](CCC23)[C@](C1)(CO)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C20 isoprenoids
Distribution of Cafestol in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Cafestol
External Links
Pubchem CID	118701085
ChEBI ID	3291
KEGG ID	C09066
EPA CompTox	DTXCID70209700
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)