Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70117
Common Name:	2-octaprenyl-6-hydroxyphenol
Systematic Name:	3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]benzene-1,2-diol
RefMet Name:	2-Octaprenyl-6-hydroxyphenol
Synonyms:	3-(all-trans-octaprenyl)benzene-1,2-diol; 3-Octaprenylcatechol; AC1NQXNY; C05811; CHEBI:1233 [PubChem Synonyms]
Exact Mass:	654.5376 (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:	C46H70O2
InChIKey:	YNPGYMZVNLIZLD-BQFKTQOQSA-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/Cc1cccc(c1O)O)/C)/C)/C)/C)/C)/C)/C)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5280833
CHEBI ID:	1233
HMDB ID:	HMDB0304113
KEGG ID:	C05811
MetaCyc ID:	2-OCTAPRENYL-6-HYDROXYPHENOL
Plant Metabolite Hub(Pmhub):	MS000018880

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