Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37673
Common Name:	Dopaquinone
Systematic Name:	(2S)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
RefMet Name:	Dopaquinone
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:	AHMIDUVKSGCHAU-LURJTMIESA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Alpha amino acids [C0002404]
SMILES:	C1=CC(=O)C(=O)C=C1C[C@@H](C(=O)O)N
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439316
CHEBI ID:	16852
HMDB ID:	HMDB0001229
KEGG ID:	C00822
Chemspider ID:	388447
METLIN ID:	354
MetaCyc ID:	DOPAQUINONE
Plant Metabolite Hub(Pmhub):	MS000016978

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	184.86 Å3 molecule-1
Toplogical Polar Sufrace Area:	97.46 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	-0.29
Molar Refractivity:	47.98
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