Metabolite Dithienylglycolic Acid
- Name
- Dithienylglycolic Acid
- Description
- Not Available
- Structure
Structure for Dithienylglycolic Acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 392.512
Monoisotopic: 392.099024577 - Chemical Formula
- C19H22NO4S2
- InChI Key
- LERNTVKEWCAPOY-DZZGSBJMSA-N
- InChI
- InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+
- IUPAC Name
- (1R,2R,4S,5S,7R)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium
- SMILES
- [H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03kc-1900000000-02d8f650f9450c4bd904 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.4108 predictedDeepCCS 1.0 (2019) [M-H]- 176.4108 predictedDeepCCS 1.0 (2019) [M-H]- 176.4108 predictedDeepCCS 1.0 (2019) [M+H]+ 178.30621 predictedDeepCCS 1.0 (2019) [M+H]+ 178.30621 predictedDeepCCS 1.0 (2019) [M+H]+ 178.30621 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.99887 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.99887 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.99887 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 19618474
- BindingDB
- 50239981
- ChEBI
- 90960
- ChEMBL
- CHEMBL1900528
- ZINC
- ZINC000100008319
- PDBe Ligand
- 0HK
- Predicted Properties
Property Value Source logP -1.8 Chemaxon pKa (Strongest Acidic) 10.35 Chemaxon pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 59.06 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 109.18 m3·mol-1 Chemaxon Polarizability 39.52 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon