RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137339
RefMet name	Portulacaxanthin III
Systematic name	(2S)-4-[(E)-2-(carboxymethylamino)vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
Synonyms	PubChem Synonyms
Exact mass	268.069536 (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	C11H12N2O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70179 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h1-3,8,12H,4-5H2,(H,14,15)(H,16,17)(H,18,19)/b2-1+/t8-/m0/s 1
InChIKey	VJIMPUXYHCVBGR-CMLYIYFCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(=C\NCC(=O)O)/C1=CC(=N[C@@H](C1)C(=O)O)C(=O)O 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 Portulacaxanthin III 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 Portulacaxanthin III
External Links
Pubchem CID	135809744
ChEBI ID	8342
KEGG ID	C08566
EPA CompTox	DTXCID501321359
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)