Metabolomics Structure Database

 
MW REGNO: 42817
Common Name:Tetrahydrocannabinol
Systematic Name:(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-ol
Synonyms:delta9-Tetrahydrocannabinol; THC ; Dronabinol [PubChem Synonyms]
Exact Mass:
314.2246 (neutral)    Calculate m/z:
Formula:C21H30O2
InChIKey:CYQFCXCEBYINGO-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]
MoNA MS spectra:View MS spectra
SMILES:CCCCCc1cc(c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1)O
Studies:-

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External database links:

PubChem CID:16078
LIPID MAPS ID:LMPK13120004
CHEBI ID:66964
HMDB ID:HMDB0014613
KEGG ID:C06972
Chemspider ID:15266
Plant Metabolite Hub(Pmhub):MS000008715

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

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