RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0132205
RefMet name	Muscaaurin VII
Systematic name	(2S)-2-amino-3-[3-[(E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4-yl]vinyl]-1H-imidazol-3-ium-5-yl]propanoate
Synonyms	PubChem Synonyms
Exact mass	348.106986 (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	C15H16N4O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70177 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H16N4O6/c16-10(13(20)21)5-9-6-19(7-17-9)2-1-8-3-11(14(22)23)18-12(4-8)15(24)25/h1-3,6-7,10,12H,4-5,16H2,(H3,20,21,22,2 3,24,25)/b2-1+/t10-,12-/m0/s1
InChIKey	OROLDOQHKPWCGQ-INISDOFMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(=C\[n+]1cc(C[C@@H](C(=O)[O-])N)[nH]c1)/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 Muscaaurin VII 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 Muscaaurin VII
External Links
Pubchem CID	5281207
ChEBI ID	7030
KEGG ID	C08562
EPA CompTox	DTXCID101321357
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)