Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38864
Common Name:	Beta-tocopherol
Systematic Name:	(2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol
RefMet Name:	beta-tocopherol
Synonyms:	[PubChem Synonyms]
Exact Mass:	416.3654 (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:	C28H48O2
InChIKey:	WGVKWNUPNGFDFJ-DQCZWYHMSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Quinones and hydroquinones [PR02]
LIPID MAPS subclass:	Vitamin E [PR0202]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(O1)c(C)cc(O)c2C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6857447
LIPID MAPS ID:	LMPR02020059
CHEBI ID:	47771
HMDB ID:	HMDB0006335
KEGG ID:	C14152
Chemspider ID:	5256784
MetaCyc ID:	BETA-TOCOPHEROL
Plant Metabolite Hub(Pmhub):	MS000015946

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	12
van der Waals Molecular volume:	467.00 Å3 molecule-1
Toplogical Polar Sufrace Area:	31.53 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	8.82
Molar Refractivity:	130.17
Fraction sp3 Carbons:	0.79
sp3 Carbons:	22

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