Metabolite 11-Hydroxy-delta-9-THC

Name
11-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
YCBKSSAWEUDACY-UHFFFAOYSA-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
IUPAC Name
9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-ol
SMILES
CCCCCC1=CC(O)=C2C3C=C(CO)CCC3C(C)(C)OC2=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0pxs-5194000000-90688c2be83fa30f8ac7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-0009000000-3ee4f3188aad5be2c559
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-8c712c8fcc6c49e49403
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-0039000000-9ec7f42228c82b7e7475
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001r-1089000000-c9ca976ba158c1cbcd6c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0109-0091000000-735953b921dc114730bb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000f-6984000000-f4dc2f0b7308258536ac
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-197.2688588
predicted
DarkChem Lite v0.1.0
[M-H]-197.2688588
predicted
DarkChem Lite v0.1.0
[M-H]-191.14064
predicted
DeepCCS 1.0 (2019)
[M-H]-191.14064
predicted
DeepCCS 1.0 (2019)
[M+H]+196.8379588
predicted
DarkChem Lite v0.1.0
[M+H]+196.8379588
predicted
DarkChem Lite v0.1.0
[M+H]+193.49863
predicted
DeepCCS 1.0 (2019)
[M+H]+193.49863
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.2408588
predicted
DarkChem Lite v0.1.0
[M+Na]+197.2408588
predicted
DarkChem Lite v0.1.0
[M+Na]+199.73952
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.73952
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060906
ChemSpider
34385
Predicted Properties
PropertyValueSource
Water Solubility0.00934 mg/mLALOGPS
logP5.78ALOGPS
logP4.66Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.34Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.69 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity98.51 m3·mol-1Chemaxon
Polarizability39.37 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon