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MetaCyc Compound: cannabidiol

Synonyms: 2-(3-methyl-6-prop-1-en-2-yl-1-cyclohex-2-enyl)-5-pentyl-benzene-1,3-diol, CBD

Superclasses: a secondary metabolitea terpenophenolica cannabinoid

Chemical Formula: C21H30O2

Molecular Weight: 314.47 Daltons

Monoisotopic Molecular Weight: 314.2245802072 Daltons

cannabidiol compound structure

SMILES: CCCCCC1(=CC(O)=C(C(=C1)O)C2(C=C(CCC2C(C)=C)C))

InChI: InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18?/m0/s1

InChIKey: InChIKey=QHMBSVQNZZTUGM-ZENAZSQFSA-N

Unification Links: ChemSpider:24547, KEGG:C07578, PubChem:26346

Standard Gibbs Free Energy of Formation (ΔfG in kcal/mol): 308.8136Inferred by computational analysis [Latendresse13]

Reactions known to produce the compound:

cannabinoid biosynthesis :
cannabidiolate + H+cannabidiol + CO2


References

Latendresse13: Latendresse M. (2013). "Computing Gibbs Free Energy of Compounds and Reactions in MetaCyc."


Report Errors or Provide Feedback
Please cite the following article in publications resulting from the use of MetaCyc: Caspi et al, Nucleic Acids Research 42:D459-D471 2014
Page generated by Pathway Tools version 19.5 (software by SRI International) on Thu Feb 11, 2016, biocyc12.