Basic information
- CAS
24425-56-7- Standard SMILES
CCCCCCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O- InChIKey
HXJDWCWJDCOHDG-RYUDHWBXSA-N- Molecular formula
- C16H29N3O6S
- Average molar mass
- 391.5 g/mol
- Monoisotopic mass
- 391.17770683
Overview
S-hexylglutathione is an S-substituted glutathione that is glutathione in which the hydrogen of the thiol has been replaced by a hexyl group (PDB entry: 1PN9).
Names & identifiers
- Preferred name
- L-gamma-Glutamyl-S-hexyl-L-cysteinylglycine
- IUPAC
- (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
- English name
- S-Hexylglutathione
- Molecular formula
- C16H29N3O6S
- Molecular weight
- 391.48
Names & synonyms
s-hexylglutathioneHexylglutathione24425-56-7S-Hexyl-L-glutathioneL-gamma-glutamyl-S-hexyl-L-cysteinylglycineM73SNN908FCHEBI:27704NSC-131114RefChem:884233S-Hexyl-glutathioneNSC 131114CHEMBL345292
Show more names
S-Hexyl-GSH5-HEXYLGLUTATHIONEL-γGlu-S-Hexyl-L-Cys-Gly-OHS-HEXYL-L-GLUTATHIONE REDUCEDGlycine, L-γ-glutamyl-S-hexyl-L-cysteinyl-
(S)-2-amino-5-(((R)-1-((carboxymethyl)amino)-3-(hexylthio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid1ydkUNII-M73SNN908FBDBM50095998GTXC02886S-Hexyl-L-glutathione (H-L-gGlu-Cys(hexyl)-Gly-OH)Glycine, N-(N-L-gamma-glutamyl-S-hexyl-L-cysteinyl)-
Database identifiers
- CAS
24425-56-7- PubChem CID
- 97536
- ChEMBL
CHEMBL345292- ChEBI
CHEBI:27704- UNII
- M73SNN908F
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 184 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 15
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 475
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Collision Cross Section
191.87 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
200.9 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
188.9 Ų [M-H]-
Physicochemical properties
- Melting point
- 200 · 200-202 °C(lit.)
- Boiling point
- 748.5 · 748.5±60.0 °C(Predicted)
- Density
- 1.254 · 1.254±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO: slightly soluble; DMSO:PBS (pH 7.2) (1:2): 0.3mg/mL
- form
- A solid
- pka
- 2.21 · 2.21±0.10(Predicted)
- color
- White to yellow
- BRN
- 5629635 · 5629635
- InChI
- 1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- F
- 10
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Applications
UsesLigand useful for affinity chromatography of glutathione-S-transferase and glutathione peroxidase.
Suppliers30 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
北京阿克曼科技有限公司18001219251 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
Syntechem Co.,Ltd[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
LEON (NANJING) BIOTECHNOLOGY CO., LTD.15051830413 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
成都零六生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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