Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44634
Common Name:	5-Nonadecyl-1,3-benzenediol
Systematic Name:	5-nonadecylbenzene-1,3-diol
RefMet Name:	5-Nonadecylresorcinol
Synonyms:	[PubChem Synonyms]
Exact Mass:	376.3341 (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:	C25H44O2
InChIKey:	PUNOCEUUYUXUGR-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Phenolic lipids [PK15]
LIPID MAPS subclass:	Alkyl resorcinols and derivatives [PK1503]
SMILES:	CCCCCCCCCCCCCCCCCCCc1cc(cc(c1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	161858
LIPID MAPS ID:	LMPK15030004
CHEBI ID:	1258589
HMDB ID:	HMDB0030956
Chemspider ID:	142155
Plant Metabolite Hub(Pmhub):	MS000016530
PhytoHub ID:	PHUB000556

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