Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43108
Common Name:	Propofol
Systematic Name:	2,6-bis(propan-2-yl)phenol
RefMet Name:	Propofol
Synonyms:	[PubChem Synonyms]
Exact Mass:	178.1358 (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:	C12H18O
InChIKey:	OLBCVFGFOZPWHH-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Cumenes [C0000355]
ClassyFire direct parent:	Cumenes [C0000355]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)c1cccc(C(C)C)c1O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4943
CHEBI ID:	44915
HMDB ID:	HMDB0014956
KEGG ID:	C07523
Chemspider ID:	4774
MetaCyc ID:	CPD-11437
EPA CompTox DB:	DTXCID103523
Plant Metabolite Hub(Pmhub):	MS000019573

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