Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	29096
Common Name:	alpha-tocopherol
Systematic Name:	(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol
RefMet Name:	alpha-Tocopherol
Synonyms:	Vitamin E [PubChem Synonyms]
Exact Mass:	430.3811 (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:	C29H50O2
InChIKey:	GVJHHUAWPYXKBD-IEOSBIPESA-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
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(c(C)c(C)c2O1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	14985
LIPID MAPS ID:	LMPR02020001
CHEBI ID:	18145
HMDB ID:	HMDB0001893
KEGG ID:	C02477
Chemspider ID:	14265
METLIN ID:	6376
BMRB ID:	bmse000600
MetaCyc ID:	ALPHA-TOCOPHEROL
NP-MRD ID(NMR):	NP0000020
Plant Metabolite Hub(Pmhub):	MS000000287
PhytoHub ID:	PHUB001872

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	12
van der Waals Molecular volume:	484.30 Å3 molecule-1
Toplogical Polar Sufrace Area:	31.53 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	9.13
Molar Refractivity:	134.90
Fraction sp3 Carbons:	0.79
sp3 Carbons:	23

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