Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52848
Common Name:	Maleylacetic acid
Systematic Name:	(2Z)-4-oxohex-2-enedioic acid
RefMet Name:	Maleylacetic acid
Synonyms:	(Z)-4-oxo-2-hexenedioic acid; 2-Maleylacetate; 4-Oxohex-2-enedioate; Maleylacetate [PubChem Synonyms]
Exact Mass:	158.0215 (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:	C6H6O5
InChIKey:	SOXXPQLIZIPMIZ-UPHRSURJSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Keto acids and derivatives [C0000389]
ClassyFire subclass:	Medium-chain keto acids and derivatives [C0001415]
ClassyFire direct parent:	Medium-chain keto acids and derivatives [C0001415]
SMILES:	C(=CC(=O)O)C(=O)CC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280500
CHEBI ID:	1184
HMDB ID:	HMDB0060348
KEGG ID:	C02222
Plant Metabolite Hub(Pmhub):	MS000017501

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	145.75 Å3 molecule-1
Toplogical Polar Sufrace Area:	91.67 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	-0.33
Molar Refractivity:	34.04
Fraction sp3 Carbons:	0.17
sp3 Carbons:	1

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