Metabolite Selenodiglutathione
- Name
- Selenodiglutathione
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 691.59
Monoisotopic: 692.068483726 - Chemical Formula
- C20H32N6O12S2Se
- InChI Key
- GJEZZQVPWMCGSB-BJDJZHNGSA-N
- InChI
- InChI=1S/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-2-[({[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}selanyl)sulfanyl]-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid
- SMILES
- N[C@@H](CCC(=O)N[C@@H](CS[Se]SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
- Reactions
- Selenious acid Selenodiglutathione
- Selenodiglutathione Hydrogen Selenide
- Selenious acid Selenodiglutathione
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 227.63667 predictedDeepCCS 1.0 (2019) [M+H]+ 229.50679 predictedDeepCCS 1.0 (2019) [M+Na]+ 235.14742 predictedDeepCCS 1.0 (2019) - External Links
- Predicted Properties
Property Value Source Water Solubility 1.23 mg/mL ALOGPS logP -3.5 ALOGPS logP -11 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 0.94 Chemaxon pKa (Strongest Basic) 9.61 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 15 Chemaxon Hydrogen Donor Count 10 Chemaxon Polar Surface Area 317.64 Å2 Chemaxon Rotatable Bond Count 22 Chemaxon Refractivity 149.77 m3·mol-1 Chemaxon Polarizability 59.38 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon