Metabolite Dehydroepiandrosterone sulfate
- Name
- Dehydroepiandrosterone sulfate
- Description
- Not Available
- Structure
Structure for Dehydroepiandrosterone sulfate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 368.488
Monoisotopic: 368.165744696 - Chemical Formula
- C19H28O5S
- InChI Key
- CZWCKYRVOZZJNM-USOAJAOKSA-N
- InChI
- InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1
- IUPAC Name
- [(3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1-oxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid
- SMILES
- [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 199.0577482 predictedDarkChem Lite v0.1.0 [M-H]- 196.9363482 predictedDarkChem Lite v0.1.0 [M-H]- 197.5383482 predictedDarkChem Lite v0.1.0 [M-H]- 193.30307 predictedDeepCCS 1.0 (2019) [M-H]- 199.0577482 predictedDarkChem Lite v0.1.0 [M-H]- 196.9363482 predictedDarkChem Lite v0.1.0 [M-H]- 197.5383482 predictedDarkChem Lite v0.1.0 [M-H]- 193.30307 predictedDeepCCS 1.0 (2019) [M+H]+ 198.5184482 predictedDarkChem Lite v0.1.0 [M+H]+ 197.4853482 predictedDarkChem Lite v0.1.0 [M+H]+ 197.7739482 predictedDarkChem Lite v0.1.0 [M+H]+ 195.69864 predictedDeepCCS 1.0 (2019) [M+H]+ 198.5184482 predictedDarkChem Lite v0.1.0 [M+H]+ 197.4853482 predictedDarkChem Lite v0.1.0 [M+H]+ 197.7739482 predictedDarkChem Lite v0.1.0 [M+H]+ 195.69864 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.7701482 predictedDarkChem Lite v0.1.0 [M+Na]+ 197.1993482 predictedDarkChem Lite v0.1.0 [M+Na]+ 201.61128 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.7701482 predictedDarkChem Lite v0.1.0 [M+Na]+ 197.1993482 predictedDarkChem Lite v0.1.0 [M+Na]+ 201.61128 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0001032
- KEGG Compound
- C04555
- ChemSpider
- 12074
- BindingDB
- 50375559
- ChEBI
- 16814
- ChEMBL
- CHEMBL259898
- ZINC
- ZINC000004096458
- PDBe Ligand
- ZWY
- Wikipedia
- Dehydroepiandrosterone_sulfate
- Predicted Properties
Property Value Source Water Solubility 0.00806 mg/mL ALOGPS logP 0.49 ALOGPS logP 3.42 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) -1.4 Chemaxon pKa (Strongest Basic) -7.5 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 94.65 m3·mol-1 Chemaxon Polarizability 39.85 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