Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51562
Common Name:	2-hydroxy-5-methyl-cis,cis-muconic semialdehyde
Systematic Name:	(2E,4Z)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoic acid
RefMet Name:	2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde
Synonyms:	[PubChem Synonyms]
Exact Mass:	156.0423 (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:	C7H8O4
InChIKey:	ADNFTGVUUFRKSK-JGDUWUCISA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C/C(=C/C=C(\C(=O)O)/O)/C=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	44147549
CHEBI ID:	28027
Plant Metabolite Hub(Pmhub):	MS000019347

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