Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55161
Common Name:	trans-anethole
Systematic Name:	1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene
RefMet Name:	trans-Anethole
Synonyms:	(E)-1-(4-Methoxyphenyl)propene; (E)-1-Methoxy-4-(1-propenyl)benzene; (E)-Anethole; (E)-p-Propenylanisole; Anethole; trans-4-(1-Propenyl)anisole; trans-p-Methoxy-beta-methylstyrene [PubChem Synonyms]
Exact Mass:	148.0888 (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:	C10H12O
InChIKey:	RUVINXPYWBROJD-ONEGZZNKSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol ethers [C0002341]
ClassyFire subclass:	Anisoles [C0000138]
ClassyFire direct parent:	Anisoles [C0000138]
Massbank MS spectra:	View MS spectra
SMILES:	C/C=C/c1ccc(cc1)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	637563
CHEBI ID:	35616
HMDB ID:	HMDB0030837
KEGG ID:	C10428
MetaCyc ID:	CPD-9930
Plant Metabolite Hub(Pmhub):	MS000000902
PhytoHub ID:	PHUB000050

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	156.53 Å3 molecule-1
Toplogical Polar Sufrace Area:	9.23 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	2.73
Molar Refractivity:	47.70
Fraction sp3 Carbons:	0.20
sp3 Carbons:	2

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