RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0029655
RefMet name	Albine
Systematic name	(3S)-3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
Synonyms	PubChem Synonyms
Exact mass	232.157563 (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	C14H20N2O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69534 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/t10-,12-,13-,14-/m1/s1
InChIKey	QJVOZXGJOGJKPT-FMKGYKFTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=CC[C@@H]1[C@H]2C[C@H](CN1)CN1C=CC(=O)C[C@H]21 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Hydropyridines
Sub Class	Tetrahydropyridines
Distribution of Albine 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 Albine
External Links
Pubchem CID	442936
ChEBI ID	2547
KEGG ID	C10747
PhytoHub DB	PHUB000825
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)