RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0023124
RefMet name	Carboxyspermidine
Systematic name	(2S)-2-amino-5-[(3-aminopropyl)amino]pentanoic acid
Synonyms	PubChem Synonyms
Exact mass	189.147727 (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	C8H19N3O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	64822 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H19N3O2/c9-4-2-6-11-5-1-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)/t7-/m0/s1
InChIKey	PUDIBYZCMYMCQI-ZETCQYMHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(C[C@@H](C(=O)O)N)CNCCCN 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 Carboxyspermidine 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 Carboxyspermidine
External Links
Pubchem CID	194196
ChEBI ID	66868
KEGG ID	C18172
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)