RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118211
RefMet name	Cinnavalininate
Systematic name	2-amino-3-oxo-3H-phenoxazine-1,9-dicarboxylic acid
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	38458 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Benzoxazines
Sub Class	Phenoxazines
Distribution of Cinnavalininate 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 Cinnavalininate
External Links
Pubchem CID	114918
ChEBI ID	3715
KEGG ID	C05640
HMDB ID	HMDB0004078
Chemspider ID	102864
Structural annotation level
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