Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	113481
Common Name:	Penicillic acid
Systematic Name:	(2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	170.0579 (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:	C8H10O4
InChIKey:	VOUGEZYPVGAPBB-XQRVVYSFSA-N
ClassyFire superclass:	Organic acids
ClassyFire class:	Keto acids
ClassyFire subclass:	Medium-chain keto acids
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C=C(C)C(=O)/C(=C/C(=O)O)/OC
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1268111
Natural Products Atlas ID:	NPA005768
NP-MRD ID(NMR):	NP0006402
EPA CompTox DB:	DTXCID4048694
Plant Metabolite Hub(Pmhub):	MS000004154

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.