Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52811
Common Name:	1'-acetoxyeugenol acetate
Systematic Name:	(1S)-1-[4-(acetyloxy)-3-methoxyphenyl]prop-2-en-1-yl acetate
RefMet Name:	1'-Acetoxyeugenol acetate
Synonyms:	1'-Acetoxyeugenol acetate; 4-(Acetyloxy)-alpha-ethenyl-3-methoxybenzenemethanol acetate [PubChem Synonyms]
Exact Mass:	264.0998 (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:	C14H16O5
InChIKey:	NKRBAUXTIWONOV-LBPRGKRZSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol esters [C0002319]
ClassyFire subclass:	Phenol esters [C0002319]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
SMILES:	C=C[C@@H](c1ccc(c(c1)OC)OC(=O)C)OC(=O)C
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442775
CHEBI ID:	470
HMDB ID:	HMDB0036544
Plant Metabolite Hub(Pmhub):	MS000021632

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	7
van der Waals Molecular volume:	255.61 Å3 molecule-1
Toplogical Polar Sufrace Area:	61.83 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	5
logP:	2.41
Molar Refractivity:	69.01
Fraction sp3 Carbons:	0.29
sp3 Carbons:	4

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