Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42562
Common Name:	4-Hydroxypropofol
Systematic Name:	2,6-bis(propan-2-yl)benzene-1,4-diol
RefMet Name:	4-Hydroxypropofol
Synonyms:	[PubChem Synonyms]
Exact Mass:	194.1307 (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:	C12H18O2
InChIKey:	UFWIJKBKROBWTG-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Cumenes
ClassyFire direct parent:	Cumenes
SMILES:	CC(C)c1cc(cc(C(C)C)c1O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	3014064
CHEBI ID:	145211
HMDB ID:	HMDB0014018
Chemspider ID:	2282600

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.