Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	39051
Common Name:	2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone
Systematic Name:	3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione
RefMet Name:	2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone
Synonyms:	[PubChem Synonyms]
Exact Mass:	560.4229 (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:	C38H56O3
InChIKey:	RLVSEUWSBSQQOE-NSUIJKAQSA-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/CC1=C(C)C(=O)C=C(C1=O)OC)/C)/C)/C)/C)/C)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5280827
CHEBI ID:	28711
HMDB ID:	HMDB0006819
KEGG ID:	C05804
Chemspider ID:	4444376
MetaCyc ID:	CPD-11656
Plant Metabolite Hub(Pmhub):	MS000018876

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