RefMet Compound Details

RefMet ID	RM0130854
MW structure	78591 (View MW Metabolite Database details)
RefMet name	Dopachrome
Systematic name	(2S)-5,6-dioxo-2,4,5,6-tetrahydro-1H-indole-2-carboxylic acid
SMILES	C1C2=CC(=O)C(=O)C=C2N[C@@H]1C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Pubchem CID	5459802
ChEBI ID	15772
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