Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38460
Common Name:	4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid
Systematic Name:	4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid
RefMet Name:	4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	223.0481 (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:	C10H9NO5
InChIKey:	YCJNYHCCOXVYAF-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Alkyl-phenylketones [C0004298]
SMILES:	c1cc(C(=O)CC(=O)C(=O)O)c(c(c1)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440741
HMDB ID:	HMDB0004083
KEGG ID:	C05645
Chemspider ID:	389612
MetaCyc ID:	CPD-11552
Plant Metabolite Hub(Pmhub):	MS000018807

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	197.41 Å3 molecule-1
Toplogical Polar Sufrace Area:	117.69 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	0.20
Molar Refractivity:	54.11
Fraction sp3 Carbons:	0.10
sp3 Carbons:	1

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