Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	77465
Common Name:	3-Hexaprenyl-4-hydroxybenzoic acid
Systematic Name:	3-Hexaprenyl-4-hydroxybenzoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	546.4073 (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:	C37H54O3
InChIKey:	LKMQQQABIGIHGL-LAAQXVIISA-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/Cc1cc(ccc1O)C(=O)O)/C)/C)/C)/C)/C)C
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11954011
LIPID MAPS ID:	LMPR02010045
CHEBI ID:	31116
HMDB ID:	HMDB0006816
KEGG ID:	C13425
Plant Metabolite Hub(Pmhub):	MS000023237

Calculated physicochemical properties (?):

Heavy Atoms:	40
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	18
van der Waals Molecular volume:	625.37 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.53 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	11.23
Molar Refractivity:	173.16
Fraction sp3 Carbons:
sp3 Carbons:

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