RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108753
RefMet name	Leucodopachrome
Systematic name	(2S)-5,6-dihydroxy-2,3-dihydro-1H-indole-2-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	195.053159 (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	C9H9NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38452 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H9NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10-12H,1H2,(H,13,14)/t6-/m0/s1
InChIKey	JDWYRSDDJVCWPB-LURJTMIESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1c2cc(c(cc2N[C@@H]1C(=O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Indolecarboxylic acids
Distribution of Leucodopachrome 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 Leucodopachrome
External Links
Pubchem CID	161255
ChEBI ID	60872
KEGG ID	C05604
HMDB ID	HMDB0004067
Chemspider ID	141655
MetaCyc ID	CPD-8652
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)