Metabolite Testosterone sulfate
- Name
- Testosterone sulfate
- Description
- Not Available
- Structure
Structure for Testosterone sulfate
- Synonyms
- Not Available
- UNII
- KYZ4XM82XB
- CAS number
- Not Available
- Weight
- Average: 368.488
Monoisotopic: 368.165744696 - Chemical Formula
- C19H28O5S
- InChI Key
- WAQBISPOEAOCOG-DYKIIFRCSA-N
- InChI
- InChI=1S/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17-,18-,19-/m0/s1
- IUPAC Name
- [(1S,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxidanesulfonic acid
- SMILES
- [H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.7157482 predictedDarkChem Lite v0.1.0 [M-H]- 185.55794 predictedDeepCCS 1.0 (2019) [M+H]+ 199.7542482 predictedDarkChem Lite v0.1.0 [M+H]+ 187.45332 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.5983482 predictedDarkChem Lite v0.1.0 [M+Na]+ 194.21584 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0002833
- ChemSpider
- 106493
- ChEBI
- 84094
- ChEMBL
- CHEMBL4463070
- ZINC
- ZINC000006067916
- Wikipedia
- Testosterone_sulfate
- Predicted Properties
Property Value Source Water Solubility 0.00702 mg/mL ALOGPS logP 0.13 ALOGPS logP 3.42 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) -1.3 Chemaxon pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 80.67 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 94.42 m3·mol-1 Chemaxon Polarizability 39.72 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon