Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	74808
Common Name:	1-hydroxypyrene
Systematic Name:	Pyren-1-ol
RefMet Name:	1-Hydroxypyrene
Synonyms:	[PubChem Synonyms]
Exact Mass:	218.0732 (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:	C16H10O
InChIKey:	BIJNHUAPTJVVNQ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Pyrenes [C0001851]
ClassyFire subclass:	Pyrenes [C0001851]
ClassyFire direct parent:	Pyrenes [C0001851]
Massbank MS spectra:	View MS spectra
SMILES:	c1cc2ccc3ccc(c4ccc(c1)c2c34)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	21387
CHEBI ID:	34093
HMDB ID:	HMDB0013139
EPA CompTox DB:	DTXCID9018298
Plant Metabolite Hub(Pmhub):	MS000001086

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