RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188935
RefMet name	Eutypinol
Systematic name	4-(hydroxymethyl)-2-(3-methylbut-3-en-1-ynyl)phenol
Synonyms	PubChem Synonyms
Exact mass	188.083730 (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	C12H12O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	111822 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H12O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h4,6-7,13-14H,1,8H2,2H3
InChIKey	NEJCAIANHLARHR-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C(C)C#Cc1cc(ccc1O)CO Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Benzyl alcohols
Distribution of Eutypinol 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 Eutypinol
External Links
Pubchem CID	14394290
ChEBI ID	204348
NPAtlas DB	NPA007428
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)