Metabolite 7-beta-Hydroxy-delta-9-THC
- Name
- 7-beta-Hydroxy-delta-9-THC
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 330.4611
Monoisotopic: 330.219494826 - Chemical Formula
- C21H30O3
- InChI Key
- DJCKLUPKZRLTPE-CMVHYPBASA-N
- InChI
- InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-15-9-13(2)10-17(23)20(15)21(3,4)24-18(19)12-14/h9,11-12,15,17,20,22-23H,5-8,10H2,1-4H3/t15?,17-,20?/m0/s1
- IUPAC Name
- (7S)-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-1,7-diol
- SMILES
- CCCCCC1=CC(O)=C2C3C=C(C)C[C@H](O)C3C(C)(C)OC2=C1
- Reactions
- Dronabinol 7-beta-Hydroxy-delta-9-THC
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 196.9308588 predictedDarkChem Lite v0.1.0 [M-H]- 196.1144588 predictedDarkChem Lite v0.1.0 [M-H]- 196.9308588 predictedDarkChem Lite v0.1.0 [M-H]- 196.1144588 predictedDarkChem Lite v0.1.0 [M-H]- 195.79002 predictedDeepCCS 1.0 (2019) [M-H]- 195.79002 predictedDeepCCS 1.0 (2019) [M+H]+ 194.9813588 predictedDarkChem Lite v0.1.0 [M+H]+ 196.4753588 predictedDarkChem Lite v0.1.0 [M+H]+ 194.9813588 predictedDarkChem Lite v0.1.0 [M+H]+ 196.4753588 predictedDarkChem Lite v0.1.0 [M+H]+ 198.21832 predictedDeepCCS 1.0 (2019) [M+H]+ 198.21832 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.7285588 predictedDarkChem Lite v0.1.0 [M+Na]+ 194.4765588 predictedDarkChem Lite v0.1.0 [M+Na]+ 194.7285588 predictedDarkChem Lite v0.1.0 [M+Na]+ 194.4765588 predictedDarkChem Lite v0.1.0 [M+Na]+ 205.85783 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.85783 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060909
- ChemSpider
- 35031814
- ChEBI
- 197218
- Predicted Properties
Property Value Source Water Solubility 0.0185 mg/mL ALOGPS logP 5.32 ALOGPS logP 4.6 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 9.34 Chemaxon pKa (Strongest Basic) -2.9 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 4 Chemaxon Refractivity 98.3 m3·mol-1 Chemaxon Polarizability 39.37 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