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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-0000009000-898274501202a7d229ff
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0000029000-e47c3a3a0912e9e24165
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xr-1543119000-163cc43f035d1821c9f1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000698000-46932bcd08567f9c7984
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zi4-1913342000-81cda8bbe463b79f0e8d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05ai-9001023000-bba7b424a0d2c3a4ae4c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-227.63667
predicted
DeepCCS 1.0 (2019)
[M+H]+229.50679
predicted
DeepCCS 1.0 (2019)
[M+Na]+235.14742
predicted
DeepCCS 1.0 (2019)
KEGG Compound
C18870
ChemSpider
97171
ChEBI
26634
Predicted Properties
PropertyValueSource
Water Solubility1.23 mg/mLALOGPS
logP-3.5ALOGPS
logP-11Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)0.94Chemaxon
pKa (Strongest Basic)9.61Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count15Chemaxon
Hydrogen Donor Count10Chemaxon
Polar Surface Area317.64 Å2Chemaxon
Rotatable Bond Count22Chemaxon
Refractivity149.77 m3·mol-1Chemaxon
Polarizability59.38 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon