Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70739
Common Name:	3-Nonaprenyl-4-hydroxybenzoate
Systematic Name:	4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]benzoic acid
RefMet Name:	3-Nonaprenyl-4-hydroxybenzoate
Synonyms:	Nonaprenyl-4-hydroxybenzoate; Pphb-9; AC1O5ZN2; C03885 [PubChem Synonyms]
Exact Mass:	750.5951 (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:	C52H78O3
InChIKey:	YKKKMRBEPIZPBH-XWEAJCOCSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Polyprenols
LIPID MAPS subclass:	Polyprenylphenols
SMILES:	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/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)/C)/C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6443777
CHEBI ID:	84501
KEGG ID:	C03885
Plant Metabolite Hub(Pmhub):	MS000018116

Calculated physicochemical properties (?):

Heavy Atoms:	55
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	27
van der Waals Molecular volume:	876.95 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.53 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	16.41
Molar Refractivity:	242.13
Fraction sp3 Carbons:	0.52
sp3 Carbons:	27

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