RefMet Compound Details

MW structure	38458 (View MW Metabolite Database details)
RefMet name	Cinnavalininate
Systematic name	2-amino-3-oxo-3H-phenoxazine-1,9-dicarboxylic acid
SMILES	c1cc(c2c(c1)oc1cc(=O)c(c(c1n2)C(=O)O)N)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	300.038238 (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	C14H8N2O6	View other entries in RefMet with this formula
InChI	InChI=1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)
InChIKey	FSBKJYLVDRVPTK-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Benzoxazines
Sub Class	Phenoxazines
Pubchem CID	114918
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Cinnavalininate

Rxn ID	KEGG Reaction	Enzyme
R02670	2 3-Hydroxyanthranilate + 4 Oxygen <=> Cinnavalininate + 2 Superoxide + 2 Hydrogen peroxide + 2 H+	2 3-Hydroxyanthranilate + 4 Oxygen <=> Cinnavalininate + 2 Superoxide + 2 Hydrogen peroxide + 2 H+

Table of KEGG human pathways containing Cinnavalininate

Pathway ID	Human Pathway	# of reactions
hsa00380	Tryptophan metabolism	1