Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70858
Common Name:	TOXYL ANGELATE
Systematic Name:	[(2S,3R)-5-acetyl-2-isopropenyl-2,3-dihydrobenzofuran-3-yl] (Z)-2-methylbut-2-enoate
RefMet Name:	Toxyl angelate
Synonyms:	C08981 [PubChem Synonyms]
Exact Mass:	300.1362 (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:	C18H20O4
InChIKey:	LQUPQVIPBLTZNW-WGTSBNPKSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Acetophenones
ClassyFire direct parent:	Acetophenones
SMILES:	C/C=C(/C)C(=O)O[C@@H]1c2cc(ccc2O[C@H]1C(=C)C)C(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11953921
CHEBI ID:	9646
KEGG ID:	C08981
EPA CompTox DB:	DTXCID501076776
Plant Metabolite Hub(Pmhub):	MS000020357

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.