Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	73599
Common Name:	11-Hydroxytetrahydrocannabinol
Systematic Name:	11-Hydroxy-delta(9)-tetrahydrocannabinol
RefMet Name:	1-Hydroxytetrahydrocannabinol
Synonyms:	[PubChem Synonyms]
Exact Mass:	330.2195 (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:	C21H30O3
InChIKey:	YCBKSSAWEUDACY-IAGOWNOFSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzopyrans [C0000123]
ClassyFire subclass:	1-benzopyrans [C0003410]
ClassyFire direct parent:	2,2-dimethyl-1-benzopyrans [C0003522]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCc1cc(c2[C@@H]3C=C(CC[C@H]3C(C)(C)Oc2c1)CO)O
Studies:	Available studies (via RefMet name)

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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