Metabolite Undecanoate
- Name
- Undecanoate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 186.295
Monoisotopic: 186.161979948 - Chemical Formula
- C11H22O2
- InChI Key
- ZDPHROOEEOARMN-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
- IUPAC Name
- undecanoic acid
- SMILES
- CCCCCCCCCCC(O)=O
- Reactions
- Testosterone undecanoate Testosterone and Undecanoate
- Testosterone Dihydrotestosterone
- Dihydrotestosterone 3-alpha-androstanediol and 3-beta-androstenediol
- Undecanoate Acetyl Coenzyme A
- Acetyl Coenzyme A Propionyl Coenzyme A
- Testosterone Dihydrotestosterone
- Testosterone undecanoate Testosterone and Undecanoate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 158.0841849 predictedDarkChem Lite v0.1.0 [M-H]- 162.363233 predictedDarkChem Standard v0.1.0 [M-H]- 158.4521849 predictedDarkChem Lite v0.1.0 [M-H]- 157.9382849 predictedDarkChem Lite v0.1.0 [M-H]- 143.99 predictedDeepCCS 1.0 (2019) [M-H]- 158.0841849 predictedDarkChem Lite v0.1.0 [M-H]- 162.363233 predictedDarkChem Standard v0.1.0 [M-H]- 158.4521849 predictedDarkChem Lite v0.1.0 [M-H]- 157.9382849 predictedDarkChem Lite v0.1.0 [M-H]- 143.99 predictedDeepCCS 1.0 (2019) [M+H]+ 147.57591 predictedDeepCCS 1.0 (2019) [M+H]+ 147.57591 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.38704 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.38704 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000947
- KEGG Compound
- C17715
- ChemSpider
- 7888
- BindingDB
- 50511006
- ChEBI
- 32368
- ChEMBL
- CHEMBL108030
- ZINC
- ZINC000001586297
- PDBe Ligand
- 11A
- Wikipedia
- Undecylic_acid
- Predicted Properties
Property Value Source Water Solubility 0.0228 mg/mL ALOGPS logP 4.49 ALOGPS logP 4.03 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 4.95 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 54.08 m3·mol-1 Chemaxon Polarizability 23.73 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon