Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51251
Common Name:	cis-4-carboxymethylenebut-2-en-4-olide
Systematic Name:	(2E)-(5-oxofuran-2(5H)-ylidene)acetic acid
RefMet Name:	cis-4-Carboxymethylenebut-2-en-4-olide
Synonyms:	(5-oxo-2(5H)-furanylidene)acetic acid [PubChem Synonyms]
Exact Mass:	140.0110 (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:	C6H4O4
InChIKey:	AYFXPGXAZMFWNH-ONEGZZNKSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Dihydrofurans
ClassyFire subclass:	Furanones
ClassyFire direct parent:	Butenolides
SMILES:	C1=CC(=O)O/C/1=C/C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5459914
CHEBI ID:	18371
HMDB ID:	HMDB0060459
KEGG ID:	C04431
Plant Metabolite Hub(Pmhub):	MS000018341

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.