RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0056304
RefMet name	Thalassemine
Systematic name	(2S)-2-(dimethylamino)-3-[2-guanidinoethoxy(hydroxy)phosphoryl]oxy-propanoic acid
Synonyms	PubChem Synonyms
Exact mass	298.104224 (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	C8H19N4O6P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70093 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H19N4O6P/c1-12(2)6(7(13)14)5-18-19(15,16)17-4-3-11-8(9)10/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H4,9,10,11)/t6-/m0/s1
InChIKey	FRAIHXIYAIPKII-LURJTMIESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN(C)[C@@H](COP(=O)(O)OCCN=C(N)N)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Thalassemine 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 Thalassemine
External Links
Pubchem CID	5280472
ChEBI ID	9508
KEGG ID	C01961
EPA CompTox	DTXCID00829758
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)