Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	29093
Common Name:	3-Hexaprenyl-4,5-Dihydroxybenzoic acid
Systematic Name:	3-Hexaprenyl-4,5-dihydroxybenzoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	562.4022 (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:	C37H54O4
InChIKey:	VEPICJBQCOUQPI-IRVXXIIISA-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)O)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:	5280760
LIPID MAPS ID:	LMPR02010043
CHEBI ID:	18081
HMDB ID:	HMDB0001063
KEGG ID:	C05200
Chemspider ID:	4444330
METLIN ID:	5976
MetaCyc ID:	3-HEXAPRENYL-45-DIHYDROXYBENZOATE
Plant Metabolite Hub(Pmhub):	MS000018607

Calculated physicochemical properties (?):

Heavy Atoms:	41
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	18
van der Waals Molecular volume:	634.16 Å3 molecule-1
Toplogical Polar Sufrace Area:	77.76 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	10.94
Molar Refractivity:	174.82
Fraction sp3 Carbons:	0.49
sp3 Carbons:	18

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