Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	29094
Common Name:	3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid
Systematic Name:	3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	576.4179 (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:	C38H56O4
InChIKey:	YSZSVGFMAJXGMQ-FRICUITQSA-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(cc(c1O)OC)C(=O)O)/C)/C)/C)/C)/C)C
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280776
LIPID MAPS ID:	LMPR02010044
CHEBI ID:	16835
HMDB ID:	HMDB0000977
KEGG ID:	C05313
Chemspider ID:	4444339
METLIN ID:	5915
MetaCyc ID:	3-HEXAPRENYL-4-HYDROXY-5-METHOXYBENZOATE
Plant Metabolite Hub(Pmhub):	MS000018656

Calculated physicochemical properties (?):

Heavy Atoms:	42
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	19
van der Waals Molecular volume:	651.46 Å3 molecule-1
Toplogical Polar Sufrace Area:	66.76 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	11.24
Molar Refractivity:	179.71
Fraction sp3 Carbons:	0.50
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