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 [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Acetophenones [C0000119]
ClassyFire direct parent:	Acetophenones [C0000119]
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

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	5
van der Waals Molecular volume:	301.02 Å3 molecule-1
Toplogical Polar Sufrace Area:	54.67 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	4.06
Molar Refractivity:	84.45
Fraction sp3 Carbons:	0.33
sp3 Carbons:	6

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