RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0157851
RefMet name	Decaline
Systematic name	(2S)-2-amino-3-(2-aminopyrimidin-4-yl)propanoic acid
Synonyms	PubChem Synonyms
Exact mass	437.220223 (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	C26H31NO5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68291 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H31NO5/c1-29-24-15-21-22-14-20(13-18-5-3-4-12-27(18)22)32-26(28)11-8-17-6-9-19(10-7-17)31-23(21)16-25(24)30-2/h6-7,9-1 0,15-16,18,20,22H,3-5,8,11-14H2,1-2H3/t18-,20?,22-/m0/s1
InChIKey	PXXNTAGJWPJAGM-JERZPMBSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc2[C@@H]3CC(C[C@@H]4CCCCN34)OC(=O)CCc3ccc(cc3)Oc2cc1OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Macrolides
Sub Class	Macrolides
Distribution of Decaline 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 Decaline
External Links
Pubchem CID	118701110
ChEBI ID	4345
KEGG ID	C10589
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)