GTX
Summary
| Name: | S-HEXYLGLUTATHIONE |
| Formula: | C16 H30 N3 O6 S |
| Formal charge: | 1 |
| Formula weight: | 392.491 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-hexyl-L-cysteinylglycine |
| OpenEye OEToolkits | 1.5.0 | [(2S)-5-[[(2R)-1-(carboxymethylamino)-3-hexylsulfanyl-1-oxo-propan-2-yl]amino]-1-hydroxy-1,5-dioxo-pentan-2-yl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CNC(=O)C(NC(=O)CCC(C(=O)O)[NH3+])CSCCCCCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(O)=O |
| SMILES | CACTVS | 3.341 | CCCCCCSC[CH](NC(=O)CC[CH]([NH3+])C(O)=O)C(=O)NCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+] |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+] |
| InChI | InChI | 1.03 | 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)/p+1/t11-,12-/m0/s1 |
| InChIKey | InChI | 1.03 | HXJDWCWJDCOHDG-RYUDHWBXSA-O |
