RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137282
RefMet name	Arenaine
Systematic name	(4S,4aS)-1-amino-4,7-dimethyl-7-vinyl-4,4a,5,6-tetrahydropyrrolo[1,2-c]pyrimidin-3-one
Synonyms	PubChem Synonyms
Exact mass	207.137162 (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	C11H17N3O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69341 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C11H17N3O/c1-4-11(3)6-5-8-7(2)9(15)13-10(12)14(8)11/h4,7-8H,1,5-6H2,2-3H3,(H2,12,13,15)/t7-,8-,11?/m0/s1
InChIKey	JICZMZVYTMAXGX-KHSUWTBESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=CC1(C)CC[C@H]2[C@H](C)C(=O)N=C(N)N12 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Pyrimidines
Sub Class	Other pyrimidines
Distribution of Arenaine 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 Arenaine
External Links
Pubchem CID	442505
ChEBI ID	2815
KEGG ID	C09912
HMDB ID	HMDB0030354
EPA CompTox	DTXCID60964336
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)