Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	29104
Common Name:	Alhpa-tocopheronolactone
Systematic Name:	5-[2-(2,5-dihydroxy-3,4,6-trimethylphenyl)ethyl]-5-methyloxolan-2-one
RefMet Name:	Alhpa-tocopheronolactone
Synonyms:	Simon metabolite [PubChem Synonyms]
Exact Mass:	278.1518 (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:	C16H22O4
InChIKey:	AHKCSBSOCDKWLH-UHFFFAOYSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Quinones and hydroquinones [PR02]
LIPID MAPS subclass:	Vitamin E [PR0202]
SMILES:	Cc1c(O)c(CCC2(C)CCC(=O)O2)c(C)c(O)c1C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52929836
LIPID MAPS ID:	LMPR02020063
CHEBI ID:	137827

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	274.34 Å3 molecule-1
Toplogical Polar Sufrace Area:	68.83 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	3.34
Molar Refractivity:	76.55
Fraction sp3 Carbons:	0.56
sp3 Carbons:	9

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