RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0186991
RefMet name	Dopaxanthin
Systematic name	(2S,4E)-4-[2-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
Synonyms	PubChem Synonyms
Exact mass	390.106318 (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	C18H18N2O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	204400 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	YSNPSKZBOQYUHH-ZJQVBNTPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(c(cc1C[C@@H](C(=O)O)/N=C/C=C\1/C=C(C(=O)O)N[C@@H](C1)C(=O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tyrosine alkaloids
Sub Class	Betalains
Distribution of Dopaxanthin 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 Dopaxanthin
External Links
Pubchem CID	135438589
ChEBI ID	4700
KEGG ID	C08543
HMDB ID	HMDB0012221
Chemspider ID	4444615
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)