Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	29092
Common Name:	2-Hexaprenyl-6-methoxyphenol
Systematic Name:	2-hexaprenyl-6-methoxyphenol
RefMet Name:	2-Hexaprenyl-6-methoxyphenol
Synonyms:	[PubChem Synonyms]
Exact Mass:	532.4280 (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:	C37H56O2
InChIKey:	WVPRAWNIVDFQBO-DUBIXASGSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Quinones and hydroquinones [PR02]
LIPID MAPS subclass:	Ubiquinones [PR0201]
SMILES:	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1cccc(c1O)OC)/C)/C)/C)/C)/C)C
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280825
LIPID MAPS ID:	LMPR02010042
CHEBI ID:	1109
HMDB ID:	HMDB0006817
KEGG ID:	C05802
Chemspider ID:	4444374
MetaCyc ID:	2-HEXAPRENYL-6-METHOXYPHENOL
Plant Metabolite Hub(Pmhub):	MS000018874

Calculated physicochemical properties (?):

Heavy Atoms:	39
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	18
van der Waals Molecular volume:	619.22 Å3 molecule-1
Toplogical Polar Sufrace Area:	29.46 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	11.54
Molar Refractivity:	172.75
Fraction sp3 Carbons:	0.51
sp3 Carbons:	19

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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