RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137081
RefMet name	Pentahomomethionine
Systematic name	2-amino-9-(methylsulfanyl)nonanoic acid
Synonyms	PubChem Synonyms
Exact mass	219.129300 (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	C10H21NO2S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	57523 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	GYYOKOIBHIWNHE-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CSCCCCCCCC(C(=O)O)N 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 Pentahomomethionine 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 Pentahomomethionine
External Links
Pubchem CID	25010767
ChEBI ID	50713
MetaCyc ID	CPDQT-256
Structural annotation level
Annotation level	2   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)