RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0031041
RefMet name	Indole-5,6-quinone
Systematic name	5,6-dihydro-1H-indole-5,6-dione
Synonyms	PubChem Synonyms
Exact mass	147.032029 (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	C8H5NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	39032 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H5NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9H
InChIKey	IGGVVGHJSQSLFO-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1c[nH]c2=CC(=O)C(=O)C=c12 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Simple indole alkaloids
Distribution of Indole-5,6-quinone 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 Indole-5,6-quinone
External Links
Pubchem CID	440728
ChEBI ID	27406
KEGG ID	C05579
HMDB ID	HMDB0006779
Chemspider ID	389600
MetaCyc ID	CPD-12373
EPA CompTox	DTXCID101304509
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 Indole-5,6-quinone

Rxn ID	KEGG Reaction	Enzyme
R04884	2 5,6-Dihydroxyindole + Oxygen <=> 2 Indole-5,6-quinone + 2 H2O	5,6-dihydroxyindole:oxygen oxidoreductase

Table of KEGG human pathways containing Indole-5,6-quinone

Pathway ID	Human Pathway	# of reactions
hsa00350	Tyrosine metabolism	1