RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136315
RefMet name	Histidinal
Systematic name	2-amino-3-(1H-imidazol-4-yl)propanal
Synonyms	PubChem Synonyms
Exact mass	139.074562 (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	C6H9N3O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51415 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1
InChIKey	VYOIELONWKIZJS-YFKPBYRVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@@H](C=O)N)c1c[nH]cn1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic nitrogen compounds
Main Class	Amines
Sub Class	Aralkylamines
Distribution of Histidinal 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 Histidinal
External Links
Pubchem CID	152657
ChEBI ID	27676
KEGG ID	C01929
HMDB ID	HMDB0012234
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)