RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118323
RefMet name	Muscaaurin II
Systematic name	(2S)-4-[(E)-2-[[(1S)-1-carboxy-2-(2-carboxy-6-oxo-pyran-4-yl)ethyl]amino]vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
Synonyms	PubChem Synonyms
Exact mass	420.080495 (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	C18H16N2O10	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70176 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H16N2O10/c21-14-7-9(6-13(30-14)18(28)29)5-10(15(22)23)19-2-1-8-3-11(16(24)25)20-12(4-8)17(26)27/h1-3,6-7,10,12,19H,4-5 H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/b2-1+/t10-,12-/m0/s1
InChIKey	KZMUIISHHQUEPN-INISDOFMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(=C\N[C@@H](Cc1cc(C(=O)O)oc(=O)c1)C(=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	Carboxylic acids
Sub Class	Tetracarboxylic acids
Distribution of Muscaaurin II 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 II
External Links
Pubchem CID	135932778
KEGG ID	C08560
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)