Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38452
Common Name:	Leucodopachrome
Systematic Name:	(2S)-5,6-dihydroxy-2,3-dihydro-1H-indole-2-carboxylic acid
RefMet Name:	Leucodopachrome
Synonyms:	[PubChem Synonyms]
Exact Mass:	195.0532 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C9H9NO4
InChIKey:	JDWYRSDDJVCWPB-LURJTMIESA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indolecarboxylic acids and derivatives [C0002013]
ClassyFire direct parent:	Indolecarboxylic acids [C0002406]
SMILES:	C1c2cc(c(cc2N[C@@H]1C(=O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	161255
CHEBI ID:	60872
HMDB ID:	HMDB0004067
KEGG ID:	C05604
Chemspider ID:	141655
MetaCyc ID:	CPD-8652
Plant Metabolite Hub(Pmhub):	MS000018792

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	164.24 Å3 molecule-1
Toplogical Polar Sufrace Area:	89.79 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	4
logP:	0.81
Molar Refractivity:	49.03
Fraction sp3 Carbons:	0.22
sp3 Carbons:	2

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y