RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0130854
RefMet name	Dopachrome
Systematic name	(2S)-5,6-dioxo-2,4,5,6-tetrahydro-1H-indole-2-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	193.037508 (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	C9H7NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	78591 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1,3,6,10H,2H2,(H,13,14)/t6-/m0/s1
InChIKey	VJNCICVKUHKIIV-LURJTMIESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1C2=CC(=O)C(=O)C=C2N[C@@H]1C(=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 Dopachrome 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 Dopachrome
External Links
Pubchem CID	5459802
ChEBI ID	49108
KEGG ID	C01693
HMDB ID	HMDB0001430
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 Dopachrome

Rxn ID	KEGG Reaction	Enzyme
R03673	L-Dopachrome <=> 5,6-Dihydroxyindole-2-carboxylate	L-Dopachrome delta7-delta2-isomerase

Table of KEGG human pathways containing Dopachrome

Pathway ID	Human Pathway	# of reactions
hsa00350	Tyrosine metabolism	1