Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53937
Common Name:	Geranylhydroquinone
Systematic Name:	2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]benzene-1,4-diol
RefMet Name:	Geranylhydroquinone
Synonyms:	2-diprenyl-1,4-hydroquinone; geranyl-1,4-benzenediol; geranylhydroquinone; trans-(3,7-dimethyl-2,6-octadienyl)hydroquinone; trans-1,4-dihydroxy-2-(3,7-dimethyl-2,6-octadienyl)benzene [PubChem Synonyms]
Exact Mass:	246.1620 (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:	C16H22O2
InChIKey:	ZSCRTFONTNMQBL-NTUHNPAUSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Quinones and hydroquinones
LIPID MAPS subclass:	Other Quinones and hydroquinones
SMILES:	CC(=CCC/C(=C/Cc1cc(ccc1O)O)/C)C
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	5
van der Waals Molecular volume:	266.48 Å3 molecule-1
Toplogical Polar Sufrace Area:	40.46 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	4.33
Molar Refractivity:	75.90
Fraction sp3 Carbons:	0.38
sp3 Carbons:	6

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