RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0040410
RefMet name	4-Hydroxymandelonitrile
Systematic name	(2S)-hydroxy(4-hydroxyphenyl)acetonitrile
Synonyms	PubChem Synonyms
Exact mass	149.047679 (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	C8H7NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50587 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1
InChIKey	HOOOPXDSCKBLFG-MRVPVSSYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(ccc1[C@@H](C#N)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Benzyl cyanides
Distribution of 4-Hydroxymandelonitrile 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 4-Hydroxymandelonitrile
External Links
Pubchem CID	440104
ChEBI ID	18115
KEGG ID	C03742
HMDB ID	HMDB0060318
MetaCyc ID	CPD-648
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 4-Hydroxymandelonitrile

Rxn ID	KEGG Reaction	Enzyme
R04296	UDP-glucose + (S)-4-Hydroxymandelonitrile <=> UDP + Dhurrin	UDPglucose:(S)-4-hydroxymandelonitrile beta-D-glucosyltransferase
R10035	Dhurrin + H2O <=> (S)-4-Hydroxymandelonitrile + beta-D-Glucose	beta-D-glucoside glucohydrolase

Table of KEGG human pathways containing 4-Hydroxymandelonitrile

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	2