Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37529
Common Name:	4-(2-Aminophenyl)-2,4-dioxobutanoic acid
Systematic Name:	4-(2-aminophenyl)-2,4-dioxobutanoic acid
RefMet Name:	4-(2-Aminophenyl)-2,4-dioxobutanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	207.0532 (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:	C10H9NO4
InChIKey:	CAOVWYZQMPNAFJ-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbonyl compounds
ClassyFire direct parent:	Alkyl-phenylketones
SMILES:	c1ccc(c(c1)C(=O)CC(=O)C(=O)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	472
CHEBI ID:	17442
HMDB ID:	HMDB0000978
KEGG ID:	C01252
Chemspider ID:	459
METLIN ID:	5916
MetaCyc ID:	CPD-476
Plant Metabolite Hub(Pmhub):	MS000017174

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	188.62 Å3 molecule-1
Toplogical Polar Sufrace Area:	97.46 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	0.50
Molar Refractivity:	52.44
Fraction sp3 Carbons:	0.10
sp3 Carbons:	1

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME 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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.