Metabolite 17-Hydroxypregnenolone sulfate
- Name
- 17-Hydroxypregnenolone sulfate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 412.54
Monoisotopic: 412.191959446 - Chemical Formula
- C21H32O6S
- InChI Key
- OMOKWYAQVYBHMG-QUPIPBJSSA-N
- InChI
- InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/t15?,16-,17+,18+,19+,20+,21+/m1/s1
- IUPAC Name
- [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-1-hydroxy-9a,11a-dimethyl-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@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(CC[C@]12C)OS(O)(=O)=O
- Reactions
- Pregnenolone 17-Hydroxypregnenolone sulfate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 206.8502595 predictedDarkChem Lite v0.1.0 [M-H]- 211.4008595 predictedDarkChem Lite v0.1.0 [M-H]- 194.65343 predictedDeepCCS 1.0 (2019) [M+H]+ 208.1252595 predictedDarkChem Lite v0.1.0 [M+H]+ 211.0477595 predictedDarkChem Lite v0.1.0 [M+H]+ 196.54884 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.6825595 predictedDarkChem Lite v0.1.0 [M+Na]+ 211.0994595 predictedDarkChem Lite v0.1.0 [M+Na]+ 202.32677 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000416
- ChemSpider
- 134824
- Predicted Properties
Property Value Source Water Solubility 0.0204 mg/mL ALOGPS logP 0.37 ALOGPS logP 2.89 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) -1.4 Chemaxon pKa (Strongest Basic) -3.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 100.9 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 105.15 m3·mol-1 Chemaxon Polarizability 44.53 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