Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51698
Common Name:	Plastoquinone-9
Systematic Name:	2,3-dimethyl-5-[(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-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione
RefMet Name:	Plastoquinone-9
Synonyms:	(all-E)-2,3-dimethyl-5-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatricontanonaenyl)-2,5-cyclohexadiene-1-4-dione; 2,3-dimethyl-5-(solanesyl)-1,4-benzoquinone; Kofler's quinone; PQ-9; plastoquinone 45; plastoquinone A; plastoquinone-9 [PubChem Synonyms]
Exact Mass:	748.6158 (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:	C53H80O2
InChIKey:	FKUYMLZIRPABFK-IQSNHBBHSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
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/CC1=CC(=O)C(=C(C)C1=O)C)/C)/C)/C)/C)/C)/C)/C)/C)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5375177
CHEBI ID:	28377
HMDB ID:	HMDB0030130
KEGG ID:	C10385
MetaCyc ID:	PLASTOQUINONE-9
Plant Metabolite Hub(Pmhub):	MS000021603

Calculated physicochemical properties (?):

Heavy Atoms:	55
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	26
van der Waals Molecular volume:	896.36 Å3 molecule-1
Toplogical Polar Sufrace Area:	34.14 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	16.57
Molar Refractivity:	244.45
Fraction sp3 Carbons:	0.55
sp3 Carbons:	29

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