RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0031714
RefMet name	Randainol
Systematic name	4-allyl-2-[2-hydroxy-5-[(E)-3-hydroxyprop-1-enyl]phenyl]phenol
Synonyms	PubChem Synonyms
Exact mass	282.125594 (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	C18H18O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70464 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H18O3/c1-2-4-13-6-8-17(20)15(11-13)16-12-14(5-3-10-19)7-9-18(16)21/h2-3,5-9,11-12,19-21H,1,4,10H2/b5-3+
InChIKey	OUJJWPMPNAGHRR-HWKANZROSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=CCc1ccc(c(c1)c1cc(/C=C/CO)ccc1O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Biphenyls
Sub Class	Biphenyls
Distribution of Randainol 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 Randainol
External Links
Pubchem CID	5281866
ChEBI ID	8775
KEGG ID	C10878
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)