Metabolite 11-OH-delata-Tetrahydrocannabinol
- Name
- 11-OH-delata-Tetrahydrocannabinol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 9VY04N5SLB
- CAS number
- Not Available
- Weight
- Average: 330.468
Monoisotopic: 330.219494826 - Chemical Formula
- C21H30O3
- InChI Key
- YCBKSSAWEUDACY-IAGOWNOFSA-N
- InChI
- InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3/t16-,17-/m1/s1
- IUPAC Name
- (6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-ol
- SMILES
- CCCCCC1=CC(O)=C2[C@@H]3C=C(CO)CC[C@H]3C(C)(C)OC2=C1
- Reactions
- Dronabinol 11-OH-delata-Tetrahydrocannabinol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 196.9507588 predictedDarkChem Lite v0.1.0 [M-H]- 196.6280588 predictedDarkChem Lite v0.1.0 [M-H]- 196.7307588 predictedDarkChem Lite v0.1.0 [M-H]- 185.22543 predictedDeepCCS 1.0 (2019) [M+H]+ 198.1566588 predictedDarkChem Lite v0.1.0 [M+H]+ 197.3440588 predictedDarkChem Lite v0.1.0 [M+H]+ 197.1301588 predictedDarkChem Lite v0.1.0 [M+H]+ 187.58363 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.4142588 predictedDarkChem Lite v0.1.0 [M+Na]+ 196.8980588 predictedDarkChem Lite v0.1.0 [M+Na]+ 197.0471588 predictedDarkChem Lite v0.1.0 [M+Na]+ 193.67679 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0062581
- ChemSpider
- 559098
- BindingDB
- 84909
- ChEBI
- 77270
- ChEMBL
- CHEMBL3229459
- ZINC
- ZINC000002008394
- Predicted Properties
Property Value Source Water Solubility 0.00934 mg/mL ALOGPS logP 5.78 ALOGPS logP 4.66 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 9.34 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.69 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 98.51 m3·mol-1 Chemaxon Polarizability 40.07 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon