Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45449
Common Name:	Isoeugenyl acetate
Systematic Name:	2-methoxy-4-(prop-1-en-1-yl)phenyl acetate
Synonyms:	[PubChem Synonyms]
Exact Mass:	206.0943 (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:	C12H14O3
InChIKey:	IUSBVFZKQJGVEP-SNAWJCMRSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenol esters
ClassyFire subclass:	Phenol esters
ClassyFire direct parent:	Aromatic homomonocyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CC=Cc1ccc(c(c1)OC)OC(=O)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	876160
HMDB ID:	HMDB0032348
Chemspider ID:	765093
BMRB ID:	bmse010051
EPA CompTox DB:	DTXCID4031198
Plant Metabolite Hub(Pmhub):	MS000101070

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.