Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49226
Common Name:	1'-Acetoxychavicol
Systematic Name:	(1S)-1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate
Synonyms:	[PubChem Synonyms]
Exact Mass:	234.0892 (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:	C13H14O4
InChIKey:	JAMQIUWGGBSIKZ-ZDUSSCGKSA-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(cc1)OC(=O)C)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:	119104
CHEBI ID:	469
HMDB ID:	HMDB0041006
KEGG ID:	C10426
Chemspider ID:	106419
Plant Metabolite Hub(Pmhub):	MS000021631

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	6
van der Waals Molecular volume:	229.52 Å3 molecule-1
Toplogical Polar Sufrace Area:	52.60 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	2.40
Molar Refractivity:	62.46
Fraction sp3 Carbons:	0.23
sp3 Carbons:	3

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