Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63214
Common Name:	2-decaprenyl-6-methoxy-3-methylhydroquinone
Systematic Name:	3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-methoxy-2-methylbenzene-1,4-diol
Synonyms:	2-decaprenyl-6-methoxy-3-methyl-1,4-benzoquinol; 6-methoxy-3-methyl-2-all-trans-decaprenyl-1,4-benzoquinol; 6-methoxy-3-methyl-2-decaprenyl-1,4-benzoquinol; 6-methoxy-3-methyl-2-decaprenylhydroquinone [PubChem Synonyms]
Exact Mass:	834.6890 (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:	C58H90O3
InChIKey:	XCOXSBLQZPFVGK-RGIWONJESA-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/CC/C(=C/Cc1c(C)c(cc(c1O)OC)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	50986092
CHEBI ID:	64181
HMDB ID:	HMDB0062428
MetaCyc ID:	CPD-9871
Plant Metabolite Hub(Pmhub):	MS000250898

Calculated physicochemical properties (?):

Heavy Atoms:	61
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	30
van der Waals Molecular volume:	980.75 Å3 molecule-1
Toplogical Polar Sufrace Area:	49.69 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	18.46
Molar Refractivity:	271.11
Fraction sp3 Carbons:	0.55
sp3 Carbons:	32

Human Pathway links:

REACTOME 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